FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.00000 1726 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140937 -6.5140582 -6.5140520 -6.5119970 -6.5119823 -6.5116774 -6.5116679 -6.5045849 -6.5045800 -6.5045538 -6.5044760 -5.7619290 -5.7619252 -3.3037099 -3.3037022 -3.2772427 -3.2772422 -3.2565238 -3.2565230 -1.5163677 -1.5159718 -1.5103043 -1.5100774 -1.5088593 -1.5079683 -1.5055870 -1.5049529 -1.5037380 -1.5032820 -1.5027708 -1.5020556 -1.5019969 -1.5018693 -1.5012681 -1.5010699 -1.4994575 -1.4989706 -1.4971402 -1.4964897 -0.2995073 -0.1699861 -0.1163920 -0.0691882 0.2021471 0.2528183 0.2835975 0.4266230 0.4667320 0.4949341 0.4997117 0.5019916 0.5065673 0.5154377 0.5296865 0.5358431 0.5519666 0.5629380 0.7370895 0.7878417 0.7948054 0.8168969 0.9163090 0.9489621 0.9789345 1.0228559 1.0477857 1.1085096 1.1376531 1.1665164 1.2202609 1.2669349 1.3044464 1.3786857 1.3998214 1.4002114 1.4179862 1.4589338 1.5060012 1.5207971 1.5210155 1.5666954 1.6212668 1.6744252 1.6890523 1.7328852 1.7381611 1.7826586 1.7834674 1.8409102 1.8786593 1.8827831 1.9205295 1.9466576 1.9805457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.02222 1727 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140881 -6.5140601 -6.5140552 -6.5119962 -6.5119842 -6.5116772 -6.5116684 -6.5045854 -6.5045801 -6.5045543 -6.5044772 -5.7619286 -5.7619249 -3.3037154 -3.3037083 -3.2772423 -3.2772416 -3.2565234 -3.2565228 -1.5163565 -1.5158798 -1.5102564 -1.5100648 -1.5088562 -1.5079881 -1.5055947 -1.5049633 -1.5037307 -1.5032600 -1.5027903 -1.5020266 -1.5020080 -1.5019378 -1.5012737 -1.5011249 -1.4994513 -1.4989711 -1.4971451 -1.4965150 -0.2989816 -0.1695298 -0.1158949 -0.0687372 0.2026588 0.2532642 0.2839734 0.4267849 0.4664411 0.4951849 0.4980313 0.5029898 0.5066716 0.5151362 0.5298101 0.5357031 0.5518904 0.5633106 0.7368749 0.7832176 0.7953386 0.8171064 0.9151849 0.9445049 0.9713189 1.0164526 1.0496333 1.1098249 1.1441976 1.1671946 1.2266089 1.2677487 1.3098134 1.3673672 1.3887536 1.4023428 1.4207237 1.4569857 1.5049935 1.5131293 1.5430562 1.5756782 1.6202260 1.6592246 1.7057815 1.7337112 1.7394773 1.7580164 1.7983907 1.8340812 1.8774458 1.8892149 1.9165478 1.9521662 1.9750059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.04444 1728 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140888 -6.5140618 -6.5140569 -6.5119950 -6.5119845 -6.5116788 -6.5116710 -6.5045857 -6.5045810 -6.5045539 -6.5044770 -5.7619276 -5.7619239 -3.3037328 -3.3037262 -3.2772409 -3.2772399 -3.2565220 -3.2565212 -1.5162632 -1.5157643 -1.5101307 -1.5099393 -1.5089120 -1.5080144 -1.5056259 -1.5050253 -1.5037011 -1.5032357 -1.5027841 -1.5020674 -1.5020388 -1.5019558 -1.5013375 -1.5011603 -1.4994588 -1.4989599 -1.4971422 -1.4965019 -0.2974049 -0.1681627 -0.1144047 -0.0673855 0.2041924 0.2545986 0.2850953 0.4272637 0.4656026 0.4948469 0.4963317 0.5032121 0.5074371 0.5142963 0.5301514 0.5352175 0.5515703 0.5644246 0.7358071 0.7715494 0.7962589 0.8176799 0.9094072 0.9344247 0.9524798 0.9993564 1.0532507 1.1128519 1.1613461 1.1699670 1.2428094 1.2709533 1.3229620 1.3395605 1.3796490 1.3872100 1.4332743 1.4434666 1.5115283 1.5290322 1.5524669 1.5983063 1.6213579 1.6517430 1.7141589 1.7280682 1.7355829 1.7513422 1.7934066 1.8287616 1.8755587 1.8968139 1.9101566 1.9604550 1.9760393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.06667 1729 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140915 -6.5140645 -6.5140607 -6.5119936 -6.5119824 -6.5116767 -6.5116693 -6.5045838 -6.5045781 -6.5045506 -6.5044767 -5.7619260 -5.7619223 -3.3037616 -3.3037553 -3.2772376 -3.2772371 -3.2565194 -3.2565181 -1.5160792 -1.5156034 -1.5099272 -1.5097315 -1.5089798 -1.5080724 -1.5056777 -1.5050692 -1.5036282 -1.5031718 -1.5027556 -1.5020962 -1.5020754 -1.5019486 -1.5013798 -1.5011993 -1.4994237 -1.4989217 -1.4971192 -1.4964862 -0.2947792 -0.1658895 -0.1119245 -0.0651386 0.2067423 0.2568081 0.2869436 0.4280275 0.4642985 0.4918638 0.4973152 0.5020142 0.5086833 0.5130832 0.5306342 0.5341612 0.5508611 0.5661923 0.7315683 0.7579059 0.7972991 0.8184913 0.8932750 0.9217011 0.9335487 0.9754610 1.0565994 1.1162756 1.1691978 1.1909996 1.2580994 1.2817293 1.3059634 1.3379886 1.3553608 1.3805130 1.4306045 1.4558758 1.5150582 1.5407741 1.5593371 1.6220753 1.6309033 1.6615730 1.6955910 1.7194517 1.7336504 1.7581587 1.7787167 1.8365667 1.8686505 1.8841172 1.9254613 1.9615961 1.9793909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.08889 1730 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141150 -6.5140970 -6.5140708 -6.5140673 -6.5119944 -6.5119864 -6.5116776 -6.5116691 -6.5045837 -6.5045794 -6.5045507 -6.5044785 -5.7619237 -5.7619201 -3.3038014 -3.3037954 -3.2772340 -3.2772337 -3.2565163 -3.2565152 -1.5158748 -1.5153664 -1.5096308 -1.5095012 -1.5090903 -1.5082492 -1.5057607 -1.5051651 -1.5035675 -1.5031320 -1.5027500 -1.5021722 -1.5021402 -1.5019392 -1.5014897 -1.5013158 -1.4994115 -1.4989100 -1.4971462 -1.4965183 -0.2911075 -0.1627192 -0.1084605 -0.0620076 0.2102969 0.2598687 0.2894822 0.4290257 0.4626171 0.4885732 0.4985372 0.4998548 0.5095476 0.5117016 0.5311036 0.5322220 0.5498081 0.5683401 0.7191524 0.7501589 0.7980334 0.8193051 0.8693258 0.8957965 0.9287282 0.9485451 1.0591438 1.1194890 1.1711758 1.2219612 1.2609257 1.2789685 1.2992964 1.3165959 1.3526067 1.3818947 1.4348311 1.4802532 1.5049271 1.5364356 1.5838077 1.6359157 1.6456624 1.6677110 1.6866622 1.7100515 1.7327286 1.7595033 1.7717676 1.8369248 1.8661063 1.8819124 1.9325809 1.9522312 1.9831012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.11111 1731 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141032 -6.5140775 -6.5140743 -6.5119935 -6.5119866 -6.5116767 -6.5116699 -6.5045829 -6.5045784 -6.5045488 -6.5044797 -5.7619208 -5.7619174 -3.3038508 -3.3038456 -3.2772293 -3.2772291 -3.2565121 -3.2565111 -1.5155829 -1.5151085 -1.5093829 -1.5092741 -1.5089960 -1.5083737 -1.5058782 -1.5052557 -1.5034760 -1.5030607 -1.5027287 -1.5022745 -1.5022242 -1.5019193 -1.5016056 -1.5014148 -1.4993989 -1.4988785 -1.4971440 -1.4965223 -0.2863946 -0.1586650 -0.1040210 -0.0580061 0.2148420 0.2637450 0.2926587 0.4301846 0.4606408 0.4851914 0.4967477 0.4994840 0.5093784 0.5102110 0.5289898 0.5316828 0.5487160 0.5704402 0.7011075 0.7483410 0.7969811 0.8195997 0.8437555 0.8675559 0.9156379 0.9322236 1.0607412 1.1221348 1.1721457 1.2342260 1.2561293 1.2700229 1.2929911 1.3032627 1.3611548 1.3917470 1.4512505 1.4850107 1.5036704 1.5476948 1.5898436 1.6436044 1.6528325 1.6593975 1.6893478 1.7133029 1.7323874 1.7628519 1.7829333 1.8179883 1.8720009 1.8890812 1.9275058 1.9481991 1.9756402 1.9923963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.13333 1732 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141127 -6.5140820 -6.5140794 -6.5119898 -6.5119864 -6.5116729 -6.5116688 -6.5045810 -6.5045755 -6.5045453 -6.5044804 -5.7619174 -5.7619141 -3.3039092 -3.3039041 -3.2772234 -3.2772232 -3.2565072 -3.2565059 -1.5152384 -1.5147921 -1.5094791 -1.5088683 -1.5086366 -1.5084544 -1.5059785 -1.5053372 -1.5033581 -1.5029693 -1.5027013 -1.5024061 -1.5022684 -1.5018727 -1.5017428 -1.5015236 -1.4993523 -1.4988124 -1.4971252 -1.4965491 -0.2806469 -0.1537453 -0.0986177 -0.0531556 0.2203573 0.2683893 0.2963963 0.4313963 0.4584317 0.4817054 0.4919725 0.4996345 0.5067699 0.5090650 0.5257952 0.5318490 0.5479267 0.5719757 0.6834410 0.7483556 0.7897508 0.8179076 0.8214120 0.8426194 0.8894084 0.9311233 1.0610835 1.1234824 1.1711164 1.2150913 1.2356690 1.2638200 1.2923972 1.3195964 1.3714141 1.4053666 1.4504063 1.4975786 1.5128195 1.5653488 1.5868831 1.6256463 1.6510137 1.6630358 1.6966775 1.7282144 1.7333114 1.7610244 1.8063170 1.8137785 1.8707748 1.8821272 1.9278072 1.9547703 1.9630795 1.9799541 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (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= 0.25000 0.13636 0.15556 1733 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141243 -6.5141214 -6.5140946 -6.5140910 -6.5119903 -6.5119883 -6.5116722 -6.5116690 -6.5045808 -6.5045743 -6.5045432 -6.5044820 -5.7619136 -5.7619105 -3.3039761 -3.3039714 -3.2772179 -3.2772170 -3.2565016 -3.2565004 -1.5148350 -1.5144860 -1.5096640 -1.5088094 -1.5083115 -1.5082108 -1.5061372 -1.5054802 -1.5032787 -1.5029462 -1.5027074 -1.5025503 -1.5022739 -1.5019144 -1.5018236 -1.5016723 -1.4993263 -1.4987823 -1.4971291 -1.4965561 -0.2738732 -0.1479854 -0.0922668 -0.0474855 0.2268156 0.2737309 0.3005891 0.4324914 0.4560435 0.4778060 0.4834940 0.4983349 0.5019405 0.5086216 0.5240112 0.5315291 0.5475607 0.5723614 0.6688479 0.7479716 0.7735201 0.7973919 0.8165131 0.8261224 0.8686973 0.9308236 1.0595220 1.1218742 1.1663827 1.1996900 1.2068990 1.2443298 1.2954786 1.3561631 1.3718056 1.4149744 1.4439719 1.5156937 1.5258979 1.5681225 1.5896294 1.6185788 1.6466559 1.6592530 1.7085379 1.7257881 1.7449765 1.7626144 1.8113949 1.8426731 1.8643825 1.8780866 1.9279508 1.9430191 1.9596805 1.9803676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.17778 1734 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141338 -6.5141230 -6.5141034 -6.5141010 -6.5119864 -6.5119842 -6.5116696 -6.5116665 -6.5045795 -6.5045699 -6.5045368 -6.5044820 -5.7619094 -5.7619064 -3.3040490 -3.3040445 -3.2772108 -3.2772098 -3.2564947 -3.2564939 -1.5144325 -1.5141425 -1.5098184 -1.5089670 -1.5077925 -1.5076880 -1.5063048 -1.5055836 -1.5032201 -1.5029313 -1.5027675 -1.5026018 -1.5021848 -1.5020192 -1.5018439 -1.5017020 -1.4992674 -1.4986876 -1.4970963 -1.4965435 -0.2660846 -0.1414191 -0.0849889 -0.0410355 0.2341816 0.2796750 0.3050917 0.4331177 0.4535164 0.4676845 0.4748574 0.4949538 0.4987359 0.5082339 0.5233765 0.5304327 0.5475892 0.5710123 0.6581791 0.7419239 0.7582765 0.7742278 0.8019993 0.8212717 0.8599879 0.9297666 1.0551428 1.1150401 1.1587900 1.1789424 1.1914745 1.2269374 1.3005071 1.3519719 1.4025774 1.4206830 1.4372855 1.5159572 1.5342949 1.5755235 1.5875344 1.6265280 1.6480736 1.6686760 1.7043366 1.7267622 1.7352651 1.7869991 1.8143067 1.8509735 1.8668188 1.8984775 1.9233402 1.9286276 1.9542905 1.9907274 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)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.20000 1735 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141431 -6.5141298 -6.5141141 -6.5141097 -6.5119861 -6.5119834 -6.5116698 -6.5116663 -6.5045799 -6.5045684 -6.5045345 -6.5044825 -5.7619048 -5.7619021 -3.3041266 -3.3041235 -3.2772035 -3.2772025 -3.2564883 -3.2564876 -1.5140069 -1.5137547 -1.5099979 -1.5091740 -1.5072353 -1.5071116 -1.5064399 -1.5057543 -1.5032718 -1.5030179 -1.5028403 -1.5026260 -1.5022354 -1.5020441 -1.5019544 -1.5016161 -1.4992414 -1.4986661 -1.4970881 -1.4965477 -0.2572963 -0.1340918 -0.0768122 -0.0338601 0.2424070 0.2860803 0.3097008 0.4316551 0.4481822 0.4526995 0.4697324 0.4909997 0.4964882 0.5073505 0.5227976 0.5283013 0.5479074 0.5675307 0.6511972 0.7263933 0.7442519 0.7624238 0.7790260 0.8219547 0.8602835 0.9271187 1.0472983 1.1024576 1.1496947 1.1555811 1.1870724 1.2159456 1.3059637 1.3350283 1.4115330 1.4248689 1.4548444 1.4963304 1.5283463 1.5792956 1.6060190 1.6380193 1.6547039 1.6762294 1.7140804 1.7161069 1.7320103 1.7985154 1.8113013 1.8639210 1.8801822 1.9001750 1.9125694 1.9297588 1.9705936 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.22222 1736 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141512 -6.5141384 -6.5141221 -6.5141193 -6.5119851 -6.5119820 -6.5116686 -6.5116671 -6.5045770 -6.5045676 -6.5045302 -6.5044823 -5.7619001 -5.7618974 -3.3042092 -3.3042050 -3.2771957 -3.2771952 -3.2564812 -3.2564802 -1.5135978 -1.5133883 -1.5101995 -1.5094001 -1.5067806 -1.5065481 -1.5063901 -1.5059075 -1.5033902 -1.5031654 -1.5028548 -1.5026162 -1.5024028 -1.5020167 -1.5018493 -1.5014852 -1.4991687 -1.4986655 -1.4971001 -1.4965428 -0.2475272 -0.1260643 -0.0677727 -0.0260325 0.2514251 0.2927270 0.3141401 0.4184613 0.4389826 0.4499386 0.4635503 0.4869227 0.4940241 0.5056990 0.5212346 0.5252283 0.5483866 0.5620852 0.6471732 0.7098159 0.7272503 0.7534354 0.7638410 0.8230057 0.8646765 0.9220425 1.0365261 1.0852675 1.1367401 1.1400230 1.1867934 1.2102467 1.3095399 1.3198713 1.4000032 1.4219828 1.4694368 1.4818390 1.5263755 1.5817319 1.6095957 1.6493480 1.6757457 1.6810244 1.7063316 1.7248423 1.7390896 1.7897505 1.8236037 1.8650690 1.8825010 1.8993289 1.9211348 1.9337720 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)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.24444 1737 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141632 -6.5141427 -6.5141301 -6.5141292 -6.5119843 -6.5119804 -6.5116672 -6.5116656 -6.5045752 -6.5045641 -6.5045266 -6.5044830 -5.7618951 -5.7618928 -3.3042921 -3.3042899 -3.2771878 -3.2771870 -3.2564737 -3.2564733 -1.5131748 -1.5130351 -1.5103773 -1.5096203 -1.5068460 -1.5062091 -1.5058516 -1.5057520 -1.5035432 -1.5033641 -1.5029085 -1.5026598 -1.5024829 -1.5020113 -1.5016282 -1.5013215 -1.4991325 -1.4986088 -1.4970732 -1.4965542 -0.2368023 -0.1174185 -0.0579188 -0.0176524 0.2611300 0.2992187 0.3180583 0.3954035 0.4368774 0.4486390 0.4557076 0.4821681 0.4903279 0.5037218 0.5173659 0.5221233 0.5487365 0.5557761 0.6453135 0.6943905 0.7153445 0.7332057 0.7638433 0.8238326 0.8710737 0.9137849 1.0244070 1.0654746 1.1242511 1.1288835 1.1898879 1.2069047 1.3033273 1.3147352 1.3852318 1.4235042 1.4413289 1.4701017 1.5532931 1.5837979 1.5972132 1.6602220 1.6668479 1.6984279 1.7132983 1.7330144 1.7599672 1.7805070 1.8445957 1.8493322 1.8654546 1.9090382 1.9401026 1.9603880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.26667 1738 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141527 -6.5141391 -6.5141334 -6.5119823 -6.5119784 -6.5116650 -6.5116647 -6.5045733 -6.5045595 -6.5045222 -6.5044824 -5.7618903 -5.7618880 -3.3043770 -3.3043737 -3.2771798 -3.2771790 -3.2564661 -3.2564660 -1.5128022 -1.5126451 -1.5105258 -1.5098424 -1.5070269 -1.5063346 -1.5052523 -1.5051275 -1.5036850 -1.5035108 -1.5030430 -1.5027653 -1.5025015 -1.5019805 -1.5013752 -1.5010763 -1.4990776 -1.4985691 -1.4970384 -1.4965502 -0.2251540 -0.1082667 -0.0473137 -0.0088540 0.2713183 0.3046567 0.3211447 0.3716405 0.4349724 0.4461252 0.4480254 0.4761282 0.4840709 0.5025111 0.5115243 0.5190210 0.5471133 0.5516191 0.6449693 0.6811097 0.7082795 0.7165985 0.7640952 0.8244411 0.8785089 0.9020173 1.0119861 1.0465255 1.1122528 1.1214612 1.1934310 1.2056955 1.2945116 1.3098796 1.3769208 1.4133208 1.4209649 1.4544289 1.5497201 1.5839553 1.6181334 1.6414422 1.6619336 1.7077118 1.7198463 1.7483060 1.7748340 1.7971952 1.8350195 1.8455887 1.8641213 1.9320866 1.9492052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.28889 1739 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141799 -6.5141614 -6.5141501 -6.5141473 -6.5119812 -6.5119781 -6.5116648 -6.5116629 -6.5045732 -6.5045586 -6.5045184 -6.5044819 -5.7618854 -5.7618834 -3.3044606 -3.3044576 -3.2771720 -3.2771710 -3.2564590 -3.2564590 -1.5124731 -1.5122864 -1.5106822 -1.5100729 -1.5071738 -1.5064811 -1.5046820 -1.5046067 -1.5038235 -1.5036395 -1.5032529 -1.5029742 -1.5024644 -1.5019746 -1.5011124 -1.5008355 -1.4990240 -1.4985570 -1.4970226 -1.4965519 -0.2126236 -0.0987620 -0.0360429 0.0001791 0.2813926 0.3067392 0.3237383 0.3504828 0.4297783 0.4378446 0.4472766 0.4683343 0.4755769 0.5024026 0.5052665 0.5154603 0.5423537 0.5514420 0.6456041 0.6708227 0.7003727 0.7089904 0.7631579 0.8250724 0.8847710 0.8885677 0.9987969 1.0320833 1.0999783 1.1172766 1.1931987 1.2094125 1.2863340 1.3011597 1.3725144 1.3905678 1.4088804 1.4491698 1.5285850 1.5837347 1.6060487 1.6438559 1.6779789 1.7012353 1.7168332 1.7638148 1.7769686 1.8162408 1.8325032 1.8600639 1.8702991 1.9543255 1.9746304 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.31111 1740 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141862 -6.5141739 -6.5141618 -6.5141570 -6.5119812 -6.5119796 -6.5116655 -6.5116615 -6.5045728 -6.5045569 -6.5045155 -6.5044804 -5.7618807 -5.7618789 -3.3045414 -3.3045385 -3.2771643 -3.2771632 -3.2564524 -3.2564519 -1.5121592 -1.5119766 -1.5108118 -1.5103458 -1.5073401 -1.5066857 -1.5043519 -1.5040756 -1.5039268 -1.5036389 -1.5034859 -1.5031468 -1.5024510 -1.5019418 -1.5008643 -1.5005864 -1.4989747 -1.4985334 -1.4969551 -1.4965802 -0.1992661 -0.0891183 -0.0242214 0.0092045 0.2876828 0.3042546 0.3269938 0.3351807 0.4173451 0.4355314 0.4444337 0.4595400 0.4672381 0.4994870 0.5028913 0.5117085 0.5378406 0.5518962 0.6468405 0.6635925 0.6921241 0.7085478 0.7606338 0.8258835 0.8691288 0.8942911 0.9847299 1.0240058 1.0875051 1.1156808 1.1894786 1.2167710 1.2748797 1.2945092 1.3531051 1.3888534 1.3942175 1.4494304 1.5089178 1.5721179 1.5869386 1.6347366 1.6793207 1.7207392 1.7238965 1.7599593 1.7614508 1.8255509 1.8515133 1.8801935 1.8993498 1.9664273 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.33333 1741 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141832 -6.5141686 -6.5141663 -6.5119810 -6.5119791 -6.5116658 -6.5116623 -6.5045744 -6.5045539 -6.5045129 -6.5044812 -5.7618763 -5.7618747 -3.3046177 -3.3046150 -3.2771578 -3.2771566 -3.2564458 -3.2564457 -1.5119223 -1.5117335 -1.5108914 -1.5105379 -1.5074847 -1.5068938 -1.5042937 -1.5041252 -1.5037966 -1.5035962 -1.5033417 -1.5030794 -1.5024064 -1.5019418 -1.5005801 -1.5003333 -1.4989320 -1.4985116 -1.4969419 -1.4966032 -0.1851544 -0.0796367 -0.0120062 0.0179089 0.2786983 0.3089660 0.3249582 0.3306067 0.4026358 0.4350467 0.4368929 0.4514512 0.4625436 0.4945801 0.5028033 0.5085393 0.5340892 0.5523203 0.6483561 0.6590009 0.6871137 0.7101095 0.7567740 0.8264655 0.8506526 0.9004069 0.9719660 1.0211102 1.0758307 1.1157282 1.1838176 1.2251002 1.2611624 1.2894130 1.3302622 1.3813654 1.3968855 1.4482103 1.4961259 1.5495302 1.5707839 1.6274188 1.6642399 1.7206045 1.7313392 1.7447212 1.7859139 1.8206568 1.8737961 1.9103433 1.9304519 1.9846419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.35556 1742 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5141942 -6.5141790 -6.5141750 -6.5119844 -6.5119788 -6.5116662 -6.5116625 -6.5045755 -6.5045535 -6.5045099 -6.5044825 -5.7618723 -5.7618709 -3.3046883 -3.3046859 -3.2771512 -3.2771504 -3.2564403 -3.2564399 -1.5117905 -1.5115500 -1.5109445 -1.5106996 -1.5076112 -1.5071184 -1.5044261 -1.5042699 -1.5039068 -1.5037345 -1.5028352 -1.5027728 -1.5023427 -1.5019385 -1.5003292 -1.5000841 -1.4988808 -1.4985140 -1.4969442 -1.4966343 -0.1703838 -0.0707398 0.0003867 0.0259158 0.2629517 0.3144040 0.3173023 0.3343569 0.3877557 0.4252435 0.4370204 0.4437846 0.4621590 0.4903190 0.5009333 0.5069255 0.5312998 0.5526016 0.6499380 0.6564665 0.6850214 0.7121997 0.7524351 0.8235323 0.8348502 0.9039876 0.9628986 1.0213809 1.0669478 1.1155430 1.1775336 1.2302005 1.2501171 1.2800141 1.3146031 1.3743953 1.4023357 1.4453039 1.4920995 1.5266085 1.5519890 1.6145798 1.6594837 1.7054061 1.7088974 1.7525773 1.8119266 1.8297686 1.8889053 1.9315411 1.9635778 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.37778 1743 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142111 -6.5142008 -6.5141862 -6.5141858 -6.5119834 -6.5119804 -6.5116653 -6.5116647 -6.5045754 -6.5045535 -6.5045087 -6.5044833 -5.7618688 -5.7618675 -3.3047520 -3.3047493 -3.2771453 -3.2771450 -3.2564350 -3.2564347 -1.5117851 -1.5114209 -1.5110130 -1.5107103 -1.5077093 -1.5072883 -1.5045507 -1.5044168 -1.5040800 -1.5038874 -1.5024661 -1.5024036 -1.5021843 -1.5018944 -1.5000859 -1.4998406 -1.4988244 -1.4985173 -1.4969257 -1.4966865 -0.1550839 -0.0630158 0.0126579 0.0328392 0.2482363 0.3045126 0.3175026 0.3411354 0.3735329 0.4156186 0.4360566 0.4403930 0.4636349 0.4864472 0.4980073 0.5057421 0.5298611 0.5526435 0.6514249 0.6554087 0.6851016 0.7137579 0.7487820 0.8085702 0.8306262 0.9043584 0.9582859 1.0233258 1.0631562 1.1126037 1.1731476 1.2205420 1.2508219 1.2655328 1.3096249 1.3699107 1.4031303 1.4473154 1.4893906 1.5098520 1.5332603 1.5952299 1.6641992 1.6833614 1.6870632 1.7645257 1.8054942 1.8612173 1.9105067 1.9344654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.40000 1744 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142107 -6.5141920 -6.5141888 -6.5119826 -6.5119793 -6.5116668 -6.5116633 -6.5045748 -6.5045544 -6.5045057 -6.5044813 -5.7618656 -5.7618644 -3.3048064 -3.3048037 -3.2771401 -3.2771398 -3.2564306 -3.2564297 -1.5118070 -1.5114303 -1.5109367 -1.5106219 -1.5077516 -1.5074787 -1.5046578 -1.5045533 -1.5041952 -1.5039969 -1.5023697 -1.5021104 -1.5019050 -1.5017340 -1.4998307 -1.4996576 -1.4987573 -1.4984984 -1.4969010 -1.4967005 -0.1394306 -0.0572382 0.0243907 0.0384062 0.2367448 0.2932375 0.3113646 0.3483682 0.3621253 0.4096921 0.4305679 0.4434235 0.4655862 0.4827867 0.4951744 0.5037559 0.5300277 0.5523564 0.6527388 0.6553196 0.6866576 0.7141466 0.7466055 0.7908183 0.8295636 0.9019015 0.9571092 1.0264927 1.0655600 1.1057593 1.1716808 1.2033977 1.2398545 1.2686842 1.3084517 1.3656388 1.4030647 1.4527001 1.4789012 1.5022151 1.5229578 1.5737938 1.6580404 1.6666045 1.6747928 1.7771797 1.7963906 1.8782103 1.9281351 1.9477949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.42222 1745 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142158 -6.5141955 -6.5141931 -6.5119792 -6.5119776 -6.5116660 -6.5116609 -6.5045720 -6.5045530 -6.5045019 -6.5044783 -5.7618629 -5.7618619 -3.3048513 -3.3048486 -3.2771357 -3.2771354 -3.2564263 -3.2564254 -1.5118362 -1.5115024 -1.5108032 -1.5105160 -1.5078070 -1.5075853 -1.5046991 -1.5045892 -1.5042595 -1.5041047 -1.5023171 -1.5020074 -1.5015925 -1.5014775 -1.4996256 -1.4994830 -1.4986891 -1.4984931 -1.4968244 -1.4966808 -0.1236651 -0.0543083 0.0349796 0.0426529 0.2292446 0.2821522 0.3025182 0.3401632 0.3666600 0.4073822 0.4260395 0.4466383 0.4671318 0.4795441 0.4928401 0.5011004 0.5315581 0.5516489 0.6538403 0.6557486 0.6890510 0.7137255 0.7455730 0.7742088 0.8292873 0.8970622 0.9584271 1.0308025 1.0732544 1.0972658 1.1683985 1.1860126 1.2265002 1.2810823 1.3040523 1.3644489 1.4035160 1.4510609 1.4709812 1.4958119 1.5276011 1.5522855 1.6332500 1.6488283 1.6852243 1.7816272 1.7944416 1.8821601 1.9331947 1.9761819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.44444 1746 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142201 -6.5141975 -6.5141952 -6.5119794 -6.5119765 -6.5116647 -6.5116596 -6.5045712 -6.5045533 -6.5045013 -6.5044788 -5.7618608 -5.7618600 -3.3048859 -3.3048833 -3.2771326 -3.2771320 -3.2564236 -3.2564231 -1.5118428 -1.5115905 -1.5107028 -1.5104383 -1.5077887 -1.5076539 -1.5047393 -1.5046646 -1.5043405 -1.5041944 -1.5022974 -1.5019705 -1.5013428 -1.5012572 -1.4994581 -1.4993551 -1.4986652 -1.4985006 -1.4968308 -1.4966935 -0.1081216 -0.0550281 0.0431291 0.0464360 0.2255725 0.2721160 0.2946489 0.3262300 0.3768819 0.4068357 0.4229635 0.4487028 0.4675716 0.4774363 0.4912396 0.4983697 0.5339286 0.5504686 0.6547276 0.6563266 0.6916907 0.7135735 0.7447117 0.7597307 0.8305102 0.8902788 0.9618966 1.0345362 1.0844799 1.0917849 1.1562909 1.1701105 1.2241468 1.2893063 1.2990081 1.3693960 1.3989686 1.4498325 1.4570212 1.5046478 1.5306115 1.5383885 1.6091579 1.6315043 1.6975412 1.7700830 1.8077196 1.8763590 1.9433440 1.9953133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.46667 1747 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142233 -6.5142039 -6.5142007 -6.5119820 -6.5119750 -6.5116623 -6.5116604 -6.5045713 -6.5045515 -6.5044997 -6.5044778 -5.7618594 -5.7618589 -3.3049095 -3.3049079 -3.2771307 -3.2771296 -3.2564218 -3.2564207 -1.5118362 -1.5116903 -1.5106328 -1.5103630 -1.5078431 -1.5077448 -1.5047869 -1.5047242 -1.5044228 -1.5042944 -1.5022649 -1.5019570 -1.5011775 -1.5010950 -1.4993534 -1.4992719 -1.4986312 -1.4984560 -1.4968213 -1.4967103 -0.0932643 -0.0597559 0.0465237 0.0515877 0.2247170 0.2639956 0.2902728 0.3135690 0.3862587 0.4057770 0.4219499 0.4486011 0.4674671 0.4766005 0.4905377 0.4960559 0.5365491 0.5489175 0.6553705 0.6568056 0.6939883 0.7144389 0.7435038 0.7483967 0.8332508 0.8829769 0.9664500 1.0350489 1.0921327 1.0993673 1.1397658 1.1529727 1.2321327 1.2766237 1.3105584 1.3761139 1.3915760 1.4385628 1.4592461 1.5079498 1.5244840 1.5482408 1.5859358 1.6164456 1.7104065 1.7569027 1.8224060 1.8652986 1.9573489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.48889 1748 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142294 -6.5142285 -6.5142062 -6.5142030 -6.5119821 -6.5119764 -6.5116645 -6.5116614 -6.5045728 -6.5045533 -6.5045014 -6.5044787 -5.7618586 -5.7618584 -3.3049211 -3.3049206 -3.2771299 -3.2771286 -3.2564212 -3.2564203 -1.5118575 -1.5117380 -1.5106107 -1.5103374 -1.5078843 -1.5078001 -1.5048438 -1.5047843 -1.5044801 -1.5043819 -1.5022589 -1.5019745 -1.5011049 -1.5010198 -1.4993002 -1.4992679 -1.4986111 -1.4984917 -1.4968048 -1.4967429 -0.0797329 -0.0681993 0.0477294 0.0549101 0.2250506 0.2591745 0.2897301 0.3049558 0.3930237 0.4034041 0.4224825 0.4472578 0.4676716 0.4762691 0.4905433 0.4945695 0.5385375 0.5475426 0.6557116 0.6570651 0.6953544 0.7157851 0.7408779 0.7432973 0.8358784 0.8778374 0.9698460 1.0334722 1.0990038 1.1144277 1.1254378 1.1360458 1.2452402 1.2607987 1.3204089 1.3729079 1.3962641 1.4240099 1.4728736 1.4904958 1.5427149 1.5559780 1.5637183 1.6063932 1.7220525 1.7449377 1.8372391 1.8518190 1.9727891 1.9925342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.00000 1749 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140945 -6.5140593 -6.5140524 -6.5119973 -6.5119839 -6.5116783 -6.5116684 -6.5045864 -6.5045786 -6.5045535 -6.5044815 -5.7619289 -5.7619253 -3.3037099 -3.3037026 -3.2772430 -3.2772422 -3.2565242 -3.2565231 -1.5163600 -1.5159989 -1.5103154 -1.5100884 -1.5088265 -1.5080147 -1.5055649 -1.5049855 -1.5037372 -1.5032359 -1.5028431 -1.5020525 -1.5020274 -1.5018475 -1.5013036 -1.5011358 -1.4994188 -1.4989394 -1.4971554 -1.4965647 -0.2960227 -0.1748039 -0.1217839 -0.0673054 0.2054206 0.2576044 0.2973788 0.4164172 0.4656221 0.4943303 0.5027265 0.5034422 0.5050263 0.5159323 0.5280798 0.5357029 0.5498687 0.5605135 0.7491793 0.7802349 0.7922842 0.7966458 0.9118147 0.9397443 0.9790740 1.0239886 1.0438731 1.1344045 1.1416958 1.1608793 1.2166411 1.2771989 1.3106944 1.3762548 1.3951734 1.4088968 1.4297679 1.4586564 1.5154920 1.5321216 1.5355157 1.5731593 1.6336400 1.6617692 1.6863586 1.7030870 1.7257594 1.7861771 1.7969606 1.8351607 1.8547696 1.8930363 1.9038216 1.9248372 1.9710144 1.9772498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.02222 1750 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140892 -6.5140631 -6.5140531 -6.5119970 -6.5119840 -6.5116780 -6.5116702 -6.5045863 -6.5045786 -6.5045540 -6.5044821 -5.7619285 -5.7619251 -3.3037152 -3.3037088 -3.2772425 -3.2772417 -3.2565236 -3.2565227 -1.5163379 -1.5158997 -1.5102626 -1.5100569 -1.5088471 -1.5080265 -1.5056112 -1.5049897 -1.5037310 -1.5032122 -1.5028418 -1.5020512 -1.5019881 -1.5019222 -1.5013103 -1.5011497 -1.4994333 -1.4989388 -1.4971529 -1.4965621 -0.2954976 -0.1743432 -0.1212834 -0.0668586 0.2059269 0.2580513 0.2977354 0.4166105 0.4652619 0.4947088 0.5002386 0.5039106 0.5063636 0.5156148 0.5282593 0.5355790 0.5499270 0.5607511 0.7488926 0.7797867 0.7886555 0.7969118 0.9106372 0.9354744 0.9712357 1.0176644 1.0457674 1.1378914 1.1458756 1.1621264 1.2228651 1.2778665 1.3160927 1.3667662 1.3914266 1.4043298 1.4269214 1.4647048 1.5143798 1.5221328 1.5519036 1.5808477 1.6288978 1.6615836 1.6933071 1.7054741 1.7287890 1.7711252 1.7910205 1.8334033 1.8670622 1.8890894 1.8963218 1.9395003 1.9568951 1.9963061 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)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.04444 1751 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140885 -6.5140607 -6.5140553 -6.5119942 -6.5119814 -6.5116766 -6.5116686 -6.5045830 -6.5045763 -6.5045521 -6.5044808 -5.7619275 -5.7619240 -3.3037326 -3.3037257 -3.2772408 -3.2772397 -3.2565220 -3.2565203 -1.5162346 -1.5157712 -1.5101228 -1.5099400 -1.5088614 -1.5080251 -1.5055844 -1.5050109 -1.5036770 -1.5031498 -1.5028245 -1.5020511 -1.5019905 -1.5019339 -1.5013165 -1.5011592 -1.4993991 -1.4989136 -1.4971351 -1.4965349 -0.2939233 -0.1729626 -0.1197823 -0.0655194 0.2074440 0.2593891 0.2987981 0.4171831 0.4642375 0.4956666 0.4971165 0.5029063 0.5085258 0.5147955 0.5287512 0.5351277 0.5499504 0.5615211 0.7473405 0.7742105 0.7837785 0.7976731 0.9040720 0.9270034 0.9514554 1.0007535 1.0494624 1.1421895 1.1584577 1.1686808 1.2396831 1.2799646 1.3300850 1.3419715 1.3801110 1.3923044 1.4339247 1.4577641 1.5233271 1.5298081 1.5506436 1.6019642 1.6322664 1.6630527 1.6978034 1.7098729 1.7379036 1.7477417 1.7760168 1.8275077 1.8721102 1.8909978 1.8946480 1.9512203 1.9601136 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.06667 1752 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140937 -6.5140649 -6.5140630 -6.5119943 -6.5119835 -6.5116755 -6.5116684 -6.5045810 -6.5045760 -6.5045514 -6.5044803 -5.7619258 -5.7619224 -3.3037619 -3.3037548 -3.2772381 -3.2772370 -3.2565194 -3.2565178 -1.5160794 -1.5156238 -1.5099096 -1.5097734 -1.5089677 -1.5081458 -1.5056525 -1.5050820 -1.5036269 -1.5031069 -1.5027873 -1.5020856 -1.5020394 -1.5019744 -1.5013992 -1.5012214 -1.4993864 -1.4989018 -1.4971595 -1.4965010 -0.2913016 -0.1706672 -0.1172845 -0.0632948 0.2099638 0.2616039 0.3005417 0.4181077 0.4626800 0.4933838 0.4974607 0.5011506 0.5101190 0.5137882 0.5294372 0.5341106 0.5496300 0.5628913 0.7407620 0.7638491 0.7835521 0.7988011 0.8866841 0.9214241 0.9266773 0.9769976 1.0528719 1.1454012 1.1637709 1.1921833 1.2602803 1.2846073 1.3116071 1.3479053 1.3554802 1.3853511 1.4432605 1.4546551 1.5201688 1.5352397 1.5625781 1.6256588 1.6433552 1.6674640 1.6984659 1.7077839 1.7206056 1.7536061 1.7645644 1.8229641 1.8590757 1.8924794 1.9060938 1.9554994 1.9741564 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.08889 1753 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5140980 -6.5140699 -6.5140677 -6.5119935 -6.5119849 -6.5116763 -6.5116699 -6.5045817 -6.5045761 -6.5045501 -6.5044811 -5.7619236 -5.7619202 -3.3038015 -3.3037949 -3.2772345 -3.2772333 -3.2565163 -3.2565145 -1.5158545 -1.5154085 -1.5096395 -1.5094947 -1.5090594 -1.5082536 -1.5057429 -1.5051886 -1.5035622 -1.5030678 -1.5027697 -1.5021561 -1.5021145 -1.5019826 -1.5015207 -1.5013165 -1.4993684 -1.4988798 -1.4971534 -1.4965315 -0.2876357 -0.1674655 -0.1137949 -0.0601942 0.2134754 0.2646740 0.3029220 0.4193415 0.4607317 0.4897379 0.4984475 0.4994545 0.5103039 0.5133752 0.5301222 0.5322208 0.5488663 0.5647237 0.7249023 0.7595396 0.7839197 0.7999970 0.8628392 0.8953856 0.9224449 0.9498825 1.0554671 1.1477964 1.1657715 1.2219546 1.2688419 1.2843983 1.2997978 1.3217136 1.3617732 1.3884784 1.4395617 1.4781897 1.4998944 1.5387559 1.5906453 1.6353879 1.6482601 1.6766392 1.6911170 1.7041642 1.7116041 1.7564463 1.7697263 1.8115425 1.8654970 1.8898323 1.9132981 1.9476223 1.9935323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 603.217 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.11111 1754 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141164 -6.5141020 -6.5140779 -6.5140727 -6.5119909 -6.5119864 -6.5116727 -6.5116682 -6.5045805 -6.5045737 -6.5045464 -6.5044818 -5.7619207 -5.7619175 -3.3038504 -3.3038452 -3.2772288 -3.2772286 -3.2565119 -3.2565103 -1.5155561 -1.5151172 -1.5093379 -1.5092453 -1.5089976 -1.5083963 -1.5058198 -1.5052504 -1.5034570 -1.5029979 -1.5027398 -1.5022375 -1.5021544 -1.5019554 -1.5016354 -1.5014140 -1.4993351 -1.4988206 -1.4971259 -1.4965527 -0.2829302 -0.1633697 -0.1093215 -0.0562326 0.2179610 0.2685665 0.3058724 0.4208251 0.4585065 0.4859370 0.4952653 0.5009253 0.5092477 0.5129918 0.5288757 0.5310756 0.5479004 0.5666586 0.7052884 0.7589238 0.7829959 0.8005769 0.8386197 0.8656318 0.9146040 0.9290251 1.0571286 1.1487994 1.1660604 1.2353717 1.2622199 1.2802268 1.3009351 1.3034053 1.3696252 1.4003336 1.4448869 1.4792279 1.5069194 1.5474807 1.6009659 1.6245051 1.6537452 1.6815104 1.6856024 1.7058616 1.7150841 1.7573351 1.7902973 1.7979951 1.8787182 1.8931909 1.9181026 1.9368868 1.9879234 1.9975957 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 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.13333 1755 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141124 -6.5140821 -6.5140794 -6.5119905 -6.5119883 -6.5116736 -6.5116697 -6.5045803 -6.5045735 -6.5045465 -6.5044843 -5.7619173 -5.7619143 -3.3039090 -3.3039044 -3.2772244 -3.2772232 -3.2565072 -3.2565060 -1.5152314 -1.5148094 -1.5094525 -1.5088581 -1.5086663 -1.5085033 -1.5059516 -1.5053755 -1.5033587 -1.5029715 -1.5027365 -1.5023808 -1.5022126 -1.5019459 -1.5017730 -1.5015459 -1.4993197 -1.4987996 -1.4971477 -1.4965622 -0.2771920 -0.1583980 -0.1038761 -0.0514322 0.2233964 0.2732347 0.3092933 0.4224710 0.4560672 0.4819128 0.4906144 0.5017488 0.5081222 0.5102536 0.5259598 0.5313339 0.5470753 0.5682088 0.6867652 0.7589097 0.7768901 0.7995676 0.8192342 0.8379535 0.8886743 0.9273576 1.0575709 1.1464369 1.1642671 1.2219097 1.2397779 1.2763212 1.2981179 1.3224728 1.3798886 1.4111270 1.4409565 1.4940354 1.5159295 1.5632619 1.5912310 1.6118660 1.6478503 1.6833229 1.6922072 1.7087205 1.7333014 1.7502034 1.7885439 1.8283046 1.8765330 1.9001132 1.9208975 1.9421424 1.9697710 1.9841272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.15556 1756 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141183 -6.5140912 -6.5140889 -6.5119899 -6.5119881 -6.5116708 -6.5116677 -6.5045790 -6.5045698 -6.5045435 -6.5044849 -5.7619134 -5.7619106 -3.3039751 -3.3039711 -3.2772177 -3.2772169 -3.2565009 -3.2565002 -1.5147881 -1.5144905 -1.5096251 -1.5088189 -1.5082703 -1.5082053 -1.5060864 -1.5054754 -1.5032803 -1.5029379 -1.5026816 -1.5025169 -1.5022266 -1.5019311 -1.5018428 -1.5016706 -1.4992860 -1.4987363 -1.4971336 -1.4965654 -0.2704297 -0.1525744 -0.0974729 -0.0458223 0.2297495 0.2786164 0.3130456 0.4241652 0.4534259 0.4771868 0.4834576 0.5010996 0.5036243 0.5082928 0.5246733 0.5310704 0.5466009 0.5688647 0.6715031 0.7546055 0.7656065 0.7934527 0.8058603 0.8186581 0.8647948 0.9280624 1.0561835 1.1375075 1.1608670 1.2087791 1.2128860 1.2563949 1.3019210 1.3616149 1.3731822 1.4185202 1.4472629 1.5022082 1.5260207 1.5714665 1.5818468 1.6109675 1.6421217 1.6832533 1.6950307 1.7130338 1.7380024 1.7639469 1.7920738 1.8585960 1.8839071 1.8877216 1.9240026 1.9490926 1.9611167 1.9773547 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)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.020 610.043 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.17778 1757 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141301 -6.5141057 -6.5141020 -6.5119892 -6.5119881 -6.5116701 -6.5116681 -6.5045798 -6.5045693 -6.5045409 -6.5044856 -5.7619093 -5.7619065 -3.3040491 -3.3040454 -3.2772110 -3.2772102 -3.2564952 -3.2564943 -1.5144523 -1.5141610 -1.5098203 -1.5090328 -1.5078174 -1.5077035 -1.5062764 -1.5056121 -1.5032606 -1.5029366 -1.5027863 -1.5025923 -1.5022132 -1.5021507 -1.5018751 -1.5017351 -1.4992624 -1.4986952 -1.4971226 -1.4965769 -0.2626553 -0.1459316 -0.0901319 -0.0394442 0.2369741 0.2846243 0.3169258 0.4256888 0.4504177 0.4678930 0.4752913 0.4964952 0.5000825 0.5081222 0.5244061 0.5298996 0.5464971 0.5681520 0.6602538 0.7373146 0.7608611 0.7745741 0.7997305 0.8072112 0.8517613 0.9284417 1.0519519 1.1225926 1.1550076 1.1834620 1.2051082 1.2385780 1.3068259 1.3536045 1.4049754 1.4243887 1.4506568 1.4896433 1.5311458 1.5771633 1.5857961 1.6193070 1.6446379 1.6855573 1.6991643 1.7095150 1.7358112 1.7857723 1.8038185 1.8686184 1.8751983 1.9047058 1.9246389 1.9386996 1.9668314 1.9845540 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.20000 1758 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141416 -6.5141283 -6.5141117 -6.5141083 -6.5119858 -6.5119809 -6.5116691 -6.5116647 -6.5045768 -6.5045640 -6.5045353 -6.5044842 -5.7619047 -5.7619021 -3.3041262 -3.3041231 -3.2772031 -3.2772023 -3.2564881 -3.2564868 -1.5139771 -1.5137574 -1.5099461 -1.5091823 -1.5072393 -1.5070978 -1.5063951 -1.5057454 -1.5033019 -1.5029484 -1.5027824 -1.5026138 -1.5022456 -1.5020373 -1.5019158 -1.5016360 -1.4991858 -1.4986414 -1.4970958 -1.4965394 -0.2538833 -0.1385125 -0.0818785 -0.0323523 0.2450082 0.2911400 0.3206481 0.4263006 0.4449648 0.4533970 0.4692755 0.4912078 0.4981752 0.5072807 0.5238061 0.5277341 0.5467312 0.5658006 0.6528074 0.7185529 0.7453646 0.7671927 0.7791779 0.8088288 0.8502187 0.9276722 1.0439421 1.1051513 1.1441495 1.1616568 1.1996260 1.2288657 1.3109045 1.3366167 1.4229038 1.4377526 1.4525004 1.4664502 1.5241961 1.5839165 1.6004786 1.6318603 1.6493082 1.6941639 1.7026563 1.7122750 1.7376876 1.7904766 1.8211640 1.8620114 1.8795426 1.9092609 1.9182385 1.9451864 1.9880558 1.9984131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.662 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.22222 1759 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141524 -6.5141365 -6.5141220 -6.5141195 -6.5119853 -6.5119804 -6.5116700 -6.5116637 -6.5045776 -6.5045609 -6.5045320 -6.5044852 -5.7618999 -5.7618976 -3.3042080 -3.3042058 -3.2771956 -3.2771944 -3.2564809 -3.2564803 -1.5135807 -1.5133853 -1.5101314 -1.5094081 -1.5067877 -1.5065465 -1.5063803 -1.5059104 -1.5034454 -1.5031467 -1.5027475 -1.5027170 -1.5023829 -1.5019979 -1.5018402 -1.5014986 -1.4991567 -1.4986343 -1.4970661 -1.4965484 -0.2441342 -0.1303763 -0.0727480 -0.0246221 0.2537526 0.2979859 0.3237804 0.4194032 0.4345625 0.4471966 0.4627765 0.4865117 0.4960641 0.5052025 0.5212359 0.5253378 0.5471696 0.5620017 0.6484223 0.7023481 0.7268135 0.7548958 0.7675907 0.8126436 0.8542557 0.9248886 1.0323818 1.0861915 1.1302781 1.1447744 1.1930192 1.2276924 1.3097229 1.3271660 1.4196228 1.4286836 1.4386623 1.4693015 1.5295101 1.5885298 1.5970933 1.6505412 1.6600466 1.7054723 1.7119377 1.7195729 1.7404194 1.7965944 1.8214308 1.8507490 1.8941463 1.9002540 1.9307482 1.9486097 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.24444 1760 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141585 -6.5141422 -6.5141280 -6.5141271 -6.5119840 -6.5119774 -6.5116665 -6.5116621 -6.5045749 -6.5045566 -6.5045280 -6.5044848 -5.7618951 -5.7618928 -3.3042916 -3.3042897 -3.2771876 -3.2771865 -3.2564736 -3.2564729 -1.5131463 -1.5130039 -1.5102971 -1.5096090 -1.5068044 -1.5062286 -1.5058482 -1.5057325 -1.5035834 -1.5032945 -1.5028879 -1.5026314 -1.5025257 -1.5019734 -1.5016130 -1.5012944 -1.4990969 -1.4985796 -1.4970250 -1.4965500 -0.2334328 -0.1216004 -0.0627848 -0.0163538 0.2630402 0.3048696 0.3257039 0.3988811 0.4333794 0.4432424 0.4555736 0.4816322 0.4928989 0.5022901 0.5162631 0.5230019 0.5476623 0.5575398 0.6462912 0.6889614 0.7127513 0.7339926 0.7664662 0.8172124 0.8607170 0.9191651 1.0190277 1.0659743 1.1168105 1.1316380 1.1862512 1.2312770 1.3025215 1.3253576 1.4021379 1.4101583 1.4321999 1.4558710 1.5507071 1.5861081 1.5971779 1.6461163 1.6846124 1.7101707 1.7217304 1.7371554 1.7573506 1.7833032 1.8287797 1.8444524 1.8829575 1.9097660 1.9534158 1.9652458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.26667 1761 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141543 -6.5141427 -6.5141394 -6.5119841 -6.5119802 -6.5116669 -6.5116627 -6.5045755 -6.5045565 -6.5045252 -6.5044849 -5.7618903 -5.7618881 -3.3043777 -3.3043743 -3.2771798 -3.2771787 -3.2564666 -3.2564659 -1.5127877 -1.5126717 -1.5105059 -1.5098804 -1.5070069 -1.5063727 -1.5052976 -1.5052121 -1.5037335 -1.5034932 -1.5031026 -1.5027790 -1.5025476 -1.5019896 -1.5013812 -1.5011188 -1.4990598 -1.4985580 -1.4970281 -1.4965670 -0.2218128 -0.1122922 -0.0520493 -0.0076841 0.2725084 0.3111091 0.3257038 0.3767673 0.4338514 0.4368594 0.4497184 0.4759223 0.4867227 0.5003166 0.5102943 0.5199113 0.5478462 0.5534929 0.6457293 0.6779546 0.7040390 0.7165744 0.7646418 0.8221975 0.8682919 0.9098035 1.0058491 1.0461606 1.1031630 1.1226654 1.1801582 1.2369630 1.2958476 1.3208614 1.3795993 1.3939973 1.4245683 1.4454073 1.5397875 1.5863486 1.6250159 1.6343476 1.6864037 1.7239465 1.7303802 1.7480132 1.7673605 1.8003915 1.8138482 1.8493843 1.8781959 1.9296030 1.9601375 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 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)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.28889 1762 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141632 -6.5141481 -6.5141476 -6.5119826 -6.5119791 -6.5116661 -6.5116620 -6.5045748 -6.5045540 -6.5045195 -6.5044836 -5.7618855 -5.7618835 -3.3044613 -3.3044573 -3.2771721 -3.2771709 -3.2564596 -3.2564585 -1.5124498 -1.5123085 -1.5106596 -1.5100899 -1.5071583 -1.5065506 -1.5047054 -1.5046026 -1.5038678 -1.5036275 -1.5032749 -1.5029675 -1.5024768 -1.5019437 -1.5011159 -1.5008639 -1.4990072 -1.4985098 -1.4970053 -1.4965791 -0.2093164 -0.1025967 -0.0406210 0.0012021 0.2810732 0.3139701 0.3248648 0.3575476 0.4249328 0.4357020 0.4466726 0.4690051 0.4775961 0.4998546 0.5044322 0.5160740 0.5466322 0.5512420 0.6462046 0.6692908 0.6990624 0.7044819 0.7616634 0.8272461 0.8758811 0.8970865 0.9937346 1.0289615 1.0892995 1.1170540 1.1753612 1.2433198 1.2890945 1.3105698 1.3543398 1.3912683 1.4057388 1.4458821 1.5214530 1.5767926 1.6165458 1.6659011 1.6835985 1.7166266 1.7315615 1.7574136 1.7770270 1.8097955 1.8294417 1.8594855 1.8768626 1.9638834 1.9702203 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.31111 1763 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141876 -6.5141749 -6.5141622 -6.5141577 -6.5119835 -6.5119790 -6.5116670 -6.5116639 -6.5045769 -6.5045529 -6.5045172 -6.5044838 -5.7618807 -5.7618790 -3.3045414 -3.3045392 -3.2771646 -3.2771637 -3.2564527 -3.2564523 -1.5121972 -1.5119816 -1.5107934 -1.5103756 -1.5073358 -1.5067307 -1.5043750 -1.5040675 -1.5039927 -1.5036453 -1.5035567 -1.5031430 -1.5024501 -1.5019386 -1.5008557 -1.5006016 -1.4989677 -1.4985034 -1.4969942 -1.4965953 -0.1960006 -0.0927173 -0.0286088 0.0100578 0.2843238 0.3111182 0.3275523 0.3432039 0.4111375 0.4372687 0.4439391 0.4612564 0.4679258 0.4990425 0.5002856 0.5119307 0.5437625 0.5509446 0.6472890 0.6630133 0.6930723 0.7012059 0.7575931 0.8317336 0.8764725 0.8881587 0.9823794 1.0165214 1.0754758 1.1144566 1.1716339 1.2490578 1.2775172 1.2977468 1.3345659 1.3848517 1.3983281 1.4452700 1.5077452 1.5577294 1.6091180 1.6578441 1.6955997 1.7189331 1.7325643 1.7574605 1.7764676 1.8189616 1.8453773 1.8829976 1.9000619 1.9727984 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) : 0.1 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 15 706 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.33333 1764 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141858 -6.5141706 -6.5141672 -6.5119846 -6.5119808 -6.5116670 -6.5116636 -6.5045776 -6.5045520 -6.5045154 -6.5044842 -5.7618763 -5.7618748 -3.3046185 -3.3046153 -3.2771575 -3.2771570 -3.2564466 -3.2564459 -1.5119705 -1.5117310 -1.5109113 -1.5105796 -1.5074821 -1.5069234 -1.5043485 -1.5041529 -1.5038249 -1.5036841 -1.5033334 -1.5030788 -1.5023996 -1.5019252 -1.5005932 -1.5003555 -1.4989211 -1.4984981 -1.4969853 -1.4966446 -0.1819400 -0.0829379 -0.0161625 0.0185663 0.2751303 0.3130313 0.3306284 0.3328082 0.3966333 0.4380726 0.4395387 0.4537295 0.4612888 0.4946874 0.5002689 0.5082429 0.5405964 0.5511228 0.6486896 0.6589607 0.6885226 0.7025715 0.7528500 0.8342864 0.8611042 0.8929388 0.9719296 1.0099089 1.0623809 1.1147586 1.1678585 1.2517312 1.2601898 1.2831693 1.3247449 1.3715242 1.4043355 1.4418585 1.5016841 1.5357429 1.5973331 1.6483818 1.6801996 1.7058640 1.7475779 1.7645199 1.7898487 1.8121533 1.8706491 1.9078269 1.9346650 1.9851439 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 91 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 1133.942 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.35556 1765 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5141952 -6.5141802 -6.5141766 -6.5119851 -6.5119816 -6.5116664 -6.5116642 -6.5045780 -6.5045502 -6.5045129 -6.5044844 -5.7618723 -5.7618710 -3.3046885 -3.3046863 -3.2771509 -3.2771503 -3.2564405 -3.2564400 -1.5118257 -1.5115192 -1.5110340 -1.5107029 -1.5076036 -1.5071438 -1.5044711 -1.5042939 -1.5039558 -1.5037730 -1.5028307 -1.5027718 -1.5023310 -1.5019082 -1.5003371 -1.5000998 -1.4988706 -1.4984796 -1.4969633 -1.4966974 -0.1672340 -0.0736586 -0.0034899 0.0263432 0.2598510 0.3122015 0.3263419 0.3346581 0.3828982 0.4290997 0.4422440 0.4462675 0.4600297 0.4908342 0.4990852 0.5060028 0.5376718 0.5512697 0.6501766 0.6567658 0.6866164 0.7055409 0.7481489 0.8302445 0.8477977 0.8973289 0.9639243 1.0084744 1.0515349 1.1170074 1.1630373 1.2369521 1.2488711 1.2726437 1.3225077 1.3620204 1.4092318 1.4410150 1.4985959 1.5170062 1.5807055 1.6341506 1.6746464 1.6847719 1.7365135 1.7733718 1.8040925 1.8300166 1.8884715 1.9311592 1.9630058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.37778 1766 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142093 -6.5142019 -6.5141858 -6.5141809 -6.5119814 -6.5119804 -6.5116650 -6.5116625 -6.5045756 -6.5045476 -6.5045098 -6.5044811 -5.7618686 -5.7618674 -3.3047510 -3.3047493 -3.2771451 -3.2771446 -3.2564344 -3.2564343 -1.5117930 -1.5113428 -1.5110698 -1.5106732 -1.5076838 -1.5073154 -1.5045501 -1.5044006 -1.5040719 -1.5038954 -1.5024687 -1.5023789 -1.5021185 -1.5018672 -1.5000557 -1.4998382 -1.4988104 -1.4984810 -1.4968866 -1.4966743 -0.1520167 -0.0654389 0.0091159 0.0329904 0.2449906 0.3015387 0.3223484 0.3415857 0.3709721 0.4205587 0.4389113 0.4461624 0.4616139 0.4873279 0.4966519 0.5049574 0.5353741 0.5512320 0.6515998 0.6559678 0.6866376 0.7090699 0.7444310 0.8153137 0.8427096 0.8989416 0.9596526 1.0110640 1.0448456 1.1190287 1.1576334 1.2144767 1.2328231 1.2732881 1.3209248 1.3572754 1.4115714 1.4473670 1.4845646 1.5127402 1.5636418 1.6137670 1.6621369 1.6795363 1.7176840 1.7835152 1.8027827 1.8572907 1.9137817 1.9342880 1.9984664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.40000 1767 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142164 -6.5142098 -6.5141921 -6.5141905 -6.5119816 -6.5119794 -6.5116663 -6.5116609 -6.5045755 -6.5045483 -6.5045104 -6.5044806 -5.7618655 -5.7618644 -3.3048068 -3.3048036 -3.2771402 -3.2771395 -3.2564303 -3.2564298 -1.5118146 -1.5113930 -1.5109860 -1.5105853 -1.5077397 -1.5074739 -1.5046533 -1.5045535 -1.5042355 -1.5040518 -1.5023760 -1.5021046 -1.5018591 -1.5017234 -1.4998088 -1.4996451 -1.4987446 -1.4984852 -1.4969012 -1.4966932 -0.1364721 -0.0590256 0.0212284 0.0382274 0.2328587 0.2884224 0.3146051 0.3464772 0.3639255 0.4148996 0.4333984 0.4498334 0.4641001 0.4839454 0.4941127 0.5037125 0.5341231 0.5509318 0.6529058 0.6560597 0.6878480 0.7123385 0.7425669 0.7974894 0.8389024 0.8974394 0.9589601 1.0169263 1.0437059 1.1173913 1.1535949 1.1919264 1.2153542 1.2788530 1.3133795 1.3602825 1.4144314 1.4546584 1.4704852 1.5108225 1.5525837 1.5916403 1.6399162 1.6882281 1.6973622 1.7877948 1.8061666 1.8732788 1.9259908 1.9541694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.42222 1768 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142157 -6.5141971 -6.5141930 -6.5119815 -6.5119784 -6.5116664 -6.5116612 -6.5045751 -6.5045490 -6.5045086 -6.5044792 -5.7618629 -5.7618619 -3.3048512 -3.3048490 -3.2771360 -3.2771352 -3.2564264 -3.2564257 -1.5118493 -1.5114950 -1.5108598 -1.5105024 -1.5077970 -1.5075788 -1.5047160 -1.5046424 -1.5043299 -1.5041237 -1.5023251 -1.5019846 -1.5015833 -1.5014763 -1.4996154 -1.4994870 -1.4987664 -1.4984741 -1.4968731 -1.4967087 -0.1208529 -0.0553182 0.0321878 0.0421298 0.2242940 0.2754997 0.3056499 0.3388519 0.3692086 0.4120723 0.4294468 0.4534732 0.4663795 0.4806785 0.4921005 0.5017453 0.5341314 0.5503049 0.6540573 0.6565873 0.6897129 0.7150106 0.7427348 0.7804193 0.8346771 0.8930775 0.9610593 1.0254767 1.0481545 1.1108449 1.1490920 1.1707809 1.2032792 1.2847548 1.3020382 1.3701799 1.4150886 1.4486997 1.4772406 1.5007702 1.5521601 1.5708448 1.6181280 1.6768018 1.6992141 1.7832062 1.8167140 1.8811665 1.9271085 1.9834182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.44444 1769 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142201 -6.5141976 -6.5141949 -6.5119788 -6.5119767 -6.5116643 -6.5116597 -6.5045718 -6.5045472 -6.5045051 -6.5044786 -5.7618608 -5.7618600 -3.3048858 -3.3048833 -3.2771328 -3.2771316 -3.2564232 -3.2564225 -1.5118456 -1.5115534 -1.5107499 -1.5104231 -1.5077886 -1.5076632 -1.5047816 -1.5046597 -1.5043747 -1.5042184 -1.5022668 -1.5019181 -1.5013396 -1.5012342 -1.4994535 -1.4993518 -1.4986683 -1.4984842 -1.4968429 -1.4967069 -0.1055110 -0.0551741 0.0405582 0.0457002 0.2192275 0.2640719 0.2983284 0.3266252 0.3784532 0.4102452 0.4275719 0.4565727 0.4673589 0.4780381 0.4908692 0.4993617 0.5351902 0.5493450 0.6550326 0.6571846 0.6918593 0.7174573 0.7440545 0.7653214 0.8311431 0.8868125 0.9649927 1.0357208 1.0571182 1.1024920 1.1374167 1.1522242 1.2023400 1.2772694 1.3030661 1.3838024 1.4061116 1.4496372 1.4795859 1.4983643 1.5435441 1.5661643 1.5974771 1.6571662 1.7111127 1.7745923 1.8293604 1.8814626 1.9336394 1.9967978 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 90 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 1096.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.46667 1770 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142253 -6.5142025 -6.5141972 -6.5119794 -6.5119763 -6.5116639 -6.5116608 -6.5045717 -6.5045469 -6.5045026 -6.5044782 -5.7618593 -5.7618589 -3.3049092 -3.3049078 -3.2771307 -3.2771294 -3.2564211 -3.2564206 -1.5118464 -1.5116259 -1.5106901 -1.5103527 -1.5078580 -1.5077539 -1.5048443 -1.5047255 -1.5044227 -1.5043091 -1.5022477 -1.5019049 -1.5011716 -1.5010772 -1.4993535 -1.4992871 -1.4986396 -1.4984821 -1.4968053 -1.4967038 -0.0909372 -0.0590603 0.0441534 0.0506625 0.2168849 0.2552950 0.2945339 0.3150309 0.3870508 0.4076952 0.4278450 0.4584306 0.4667016 0.4767388 0.4904945 0.4971474 0.5367337 0.5481792 0.6557607 0.6576345 0.6939069 0.7201255 0.7452485 0.7532701 0.8292037 0.8804948 0.9692945 1.0455646 1.0693182 1.0962593 1.1203339 1.1361167 1.2106473 1.2611223 1.3124654 1.3921617 1.4001152 1.4497254 1.4745512 1.5126591 1.5246161 1.5695704 1.5843564 1.6391695 1.7234347 1.7640396 1.8422349 1.8758139 1.9453282 1.9919428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.48889 1771 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142284 -6.5142059 -6.5142021 -6.5119827 -6.5119759 -6.5116630 -6.5116618 -6.5045708 -6.5045496 -6.5045028 -6.5044796 -5.7618586 -5.7618584 -3.3049208 -3.3049205 -3.2771300 -3.2771283 -3.2564205 -3.2564198 -1.5118551 -1.5117052 -1.5106531 -1.5103276 -1.5078785 -1.5077976 -1.5048602 -1.5047806 -1.5044772 -1.5043809 -1.5022559 -1.5018980 -1.5011009 -1.5010027 -1.4993090 -1.4992674 -1.4986530 -1.4984763 -1.4968127 -1.4967318 -0.0778172 -0.0667750 0.0452758 0.0540852 0.2161564 0.2504021 0.2944178 0.3068214 0.3933058 0.4045781 0.4288961 0.4586725 0.4660744 0.4763547 0.4906583 0.4956998 0.5379586 0.5472456 0.6561577 0.6578595 0.6952474 0.7225094 0.7447164 0.7469580 0.8286531 0.8764301 0.9721331 1.0517101 1.0830494 1.0947606 1.1032514 1.1247630 1.2221201 1.2461100 1.3198595 1.3828581 1.4161388 1.4362915 1.4856820 1.5040276 1.5304783 1.5552621 1.5911277 1.6254182 1.7346860 1.7535594 1.8542350 1.8670097 1.9594450 1.9774354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.00000 1772 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5140853 -6.5140592 -6.5140516 -6.5120007 -6.5119837 -6.5116769 -6.5116679 -6.5045862 -6.5045773 -6.5045519 -6.5044847 -5.7619286 -5.7619255 -3.3037083 -3.3037029 -3.2772429 -3.2772413 -3.2565241 -3.2565220 -1.5163359 -1.5159232 -1.5103088 -1.5101184 -1.5087808 -1.5080639 -1.5055253 -1.5049913 -1.5037178 -1.5031810 -1.5028868 -1.5021520 -1.5019154 -1.5017838 -1.5013427 -1.5011780 -1.4993775 -1.4988963 -1.4971758 -1.4965835 -0.2915631 -0.1822055 -0.1241133 -0.0677406 0.2110291 0.2625444 0.3132484 0.4069315 0.4630653 0.4939089 0.5034391 0.5036848 0.5049582 0.5162255 0.5261911 0.5356076 0.5473539 0.5582045 0.7571942 0.7676565 0.7807079 0.7979259 0.9072677 0.9285843 0.9806908 1.0239240 1.0375115 1.1335361 1.1530950 1.1704653 1.2191048 1.2813709 1.3182364 1.3716421 1.4077194 1.4193358 1.4443441 1.4591869 1.5222379 1.5442680 1.5503048 1.5779200 1.6347138 1.6520605 1.6689991 1.7027709 1.7165551 1.7717707 1.7916044 1.8403919 1.8517475 1.8816190 1.8896300 1.9093313 1.9521928 1.9674393 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.02222 1773 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140910 -6.5140590 -6.5140512 -6.5119995 -6.5119816 -6.5116765 -6.5116689 -6.5045836 -6.5045763 -6.5045514 -6.5044852 -5.7619283 -5.7619251 -3.3037149 -3.3037087 -3.2772424 -3.2772409 -3.2565237 -3.2565209 -1.5162853 -1.5159404 -1.5102668 -1.5100560 -1.5087846 -1.5080498 -1.5055693 -1.5049822 -1.5036962 -1.5031586 -1.5028834 -1.5021490 -1.5019390 -1.5017995 -1.5013185 -1.5011743 -1.4993799 -1.4988794 -1.4971581 -1.4965733 -0.2910392 -0.1817366 -0.1236145 -0.0672947 0.2115260 0.2629919 0.3135861 0.4071432 0.4626763 0.4942996 0.5005492 0.5038954 0.5069460 0.5158851 0.5264345 0.5355204 0.5475444 0.5582877 0.7572276 0.7670511 0.7809808 0.7940883 0.9058483 0.9245735 0.9727775 1.0176370 1.0393548 1.1379516 1.1562984 1.1735195 1.2236669 1.2824492 1.3231370 1.3653643 1.4045073 1.4131871 1.4338897 1.4735227 1.5236298 1.5325571 1.5575249 1.5846221 1.6302496 1.6624720 1.6714444 1.7027139 1.7210071 1.7597724 1.7927194 1.8259408 1.8552452 1.8785070 1.8981821 1.9200979 1.9422857 1.9827843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.04444 1774 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140891 -6.5140618 -6.5140563 -6.5119989 -6.5119840 -6.5116764 -6.5116684 -6.5045842 -6.5045760 -6.5045517 -6.5044857 -5.7619273 -5.7619242 -3.3037325 -3.3037264 -3.2772409 -3.2772394 -3.2565223 -3.2565195 -1.5162107 -1.5157933 -1.5101234 -1.5099762 -1.5088497 -1.5081072 -1.5055573 -1.5050398 -1.5036647 -1.5031203 -1.5028736 -1.5021324 -1.5019756 -1.5019022 -1.5013727 -1.5012231 -1.4993711 -1.4988755 -1.4971809 -1.4965703 -0.2894681 -0.1803317 -0.1221191 -0.0659598 0.2130127 0.2643290 0.3145893 0.4077720 0.4615735 0.4950046 0.4975918 0.5026863 0.5094058 0.5150171 0.5271028 0.5351419 0.5479574 0.5586166 0.7570449 0.7637280 0.7816810 0.7855234 0.8974523 0.9181304 0.9527945 1.0008086 1.0428877 1.1453173 1.1696090 1.1792368 1.2377400 1.2848407 1.3372399 1.3450451 1.3869895 1.4075454 1.4342608 1.4740711 1.5288701 1.5351283 1.5486639 1.6041779 1.6365418 1.6673971 1.6803344 1.7014878 1.7339118 1.7438484 1.7790951 1.8144056 1.8441005 1.8866885 1.9036131 1.9358605 1.9463477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.06667 1775 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140941 -6.5140641 -6.5140624 -6.5119978 -6.5119860 -6.5116760 -6.5116681 -6.5045834 -6.5045748 -6.5045513 -6.5044853 -5.7619257 -5.7619225 -3.3037617 -3.3037549 -3.2772381 -3.2772365 -3.2565199 -3.2565170 -1.5160590 -1.5156308 -1.5099097 -1.5098022 -1.5089329 -1.5082008 -1.5056156 -1.5051119 -1.5036103 -1.5030736 -1.5028627 -1.5021101 -1.5020458 -1.5019636 -1.5014471 -1.5012785 -1.4993537 -1.4988579 -1.4971790 -1.4965824 -0.2868517 -0.1779952 -0.1196302 -0.0637410 0.2154819 0.2665446 0.3162271 0.4087962 0.4599071 0.4927013 0.4980348 0.5007156 0.5109126 0.5143132 0.5280267 0.5342003 0.5481845 0.5593879 0.7498872 0.7591049 0.7794651 0.7832839 0.8782193 0.9162645 0.9263415 0.9771138 1.0461588 1.1500223 1.1830384 1.1943237 1.2581922 1.2872442 1.3201653 1.3570473 1.3583594 1.4016915 1.4521815 1.4603198 1.5139305 1.5364890 1.5701897 1.6223192 1.6449265 1.6694409 1.6844339 1.6981168 1.7360496 1.7477008 1.7657590 1.8026467 1.8430887 1.8802426 1.9088527 1.9510451 1.9616555 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.22727 0.08889 1776 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140980 -6.5140688 -6.5140680 -6.5119962 -6.5119860 -6.5116753 -6.5116671 -6.5045824 -6.5045728 -6.5045497 -6.5044852 -5.7619234 -5.7619203 -3.3038012 -3.3037951 -3.2772340 -3.2772327 -3.2565165 -3.2565135 -1.5158225 -1.5154107 -1.5096314 -1.5095216 -1.5090328 -1.5082896 -1.5057001 -1.5051911 -1.5035296 -1.5030197 -1.5028441 -1.5021127 -1.5020721 -1.5020450 -1.5015449 -1.5013437 -1.4993339 -1.4988280 -1.4971707 -1.4965833 -0.2831933 -0.1747353 -0.1161531 -0.0606485 0.2189190 0.2696158 0.3184461 0.4101795 0.4578358 0.4889468 0.4980414 0.5001003 0.5103842 0.5148558 0.5289808 0.5323368 0.5478881 0.5606985 0.7310578 0.7591140 0.7779541 0.7847199 0.8541644 0.8966388 0.9164413 0.9499270 1.0487446 1.1533057 1.1835641 1.2230475 1.2722597 1.2861072 1.3067437 1.3297998 1.3710779 1.4025228 1.4501259 1.4751889 1.4938941 1.5381960 1.5990305 1.6195401 1.6520264 1.6754604 1.6820462 1.6947943 1.7294071 1.7523422 1.7770150 1.7915020 1.8552749 1.8748998 1.9091814 1.9467714 1.9899054 1.9995638 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)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.11111 1777 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5141023 -6.5140765 -6.5140737 -6.5119938 -6.5119878 -6.5116728 -6.5116667 -6.5045819 -6.5045700 -6.5045479 -6.5044857 -5.7619205 -5.7619176 -3.3038502 -3.3038450 -3.2772292 -3.2772282 -3.2565123 -3.2565093 -1.5155305 -1.5151240 -1.5093034 -1.5092322 -1.5090457 -1.5084267 -1.5057986 -1.5052807 -1.5034354 -1.5029751 -1.5028089 -1.5022026 -1.5021034 -1.5020330 -1.5016548 -1.5014614 -1.4993065 -1.4987885 -1.4971617 -1.4965729 -0.2784978 -0.1705638 -0.1116957 -0.0566976 0.2233030 0.2735102 0.3211612 0.4118720 0.4554717 0.4849442 0.4946121 0.5021764 0.5089310 0.5152149 0.5287444 0.5303992 0.5471453 0.5623262 0.7102008 0.7594773 0.7759345 0.7861611 0.8307860 0.8662723 0.9115844 0.9266349 1.0505803 1.1556612 1.1793540 1.2369139 1.2686539 1.2882674 1.3030477 1.3156441 1.3762455 1.4171697 1.4419636 1.4778270 1.5066084 1.5412463 1.5983196 1.6220122 1.6462159 1.6738044 1.6872334 1.7038660 1.7259619 1.7534160 1.7749166 1.8108403 1.8675404 1.8806922 1.9115227 1.9389175 1.9843173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.13333 1778 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141118 -6.5140850 -6.5140797 -6.5119934 -6.5119879 -6.5116707 -6.5116669 -6.5045815 -6.5045669 -6.5045448 -6.5044874 -5.7619171 -5.7619143 -3.3039085 -3.3039041 -3.2772236 -3.2772229 -3.2565070 -3.2565042 -1.5152006 -1.5148090 -1.5093978 -1.5088591 -1.5087131 -1.5085732 -1.5059335 -1.5053909 -1.5033504 -1.5029408 -1.5027423 -1.5023358 -1.5022103 -1.5019838 -1.5017359 -1.5015527 -1.4993023 -1.4987487 -1.4971391 -1.4965768 -0.2727721 -0.1654974 -0.1062691 -0.0519102 0.2286042 0.2781823 0.3242472 0.4138101 0.4528631 0.4806585 0.4901610 0.5032944 0.5079683 0.5127773 0.5260605 0.5306625 0.5463086 0.5638251 0.6908392 0.7590752 0.7685147 0.7870567 0.8140699 0.8370147 0.8870803 0.9235807 1.0514540 1.1564556 1.1685536 1.2275889 1.2465147 1.2908563 1.3079843 1.3243871 1.3823202 1.4289597 1.4378614 1.4876545 1.5156725 1.5547494 1.5848393 1.6163300 1.6363642 1.6751090 1.6903382 1.7190614 1.7370325 1.7441113 1.7754602 1.8451462 1.8657477 1.8944311 1.9260240 1.9354725 1.9660099 1.9888401 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)) : 0.080 4436.186 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 = 0.3 K= 0.25000 0.22727 0.15556 1779 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141183 -6.5140908 -6.5140889 -6.5119903 -6.5119874 -6.5116704 -6.5116669 -6.5045792 -6.5045659 -6.5045412 -6.5044868 -5.7619133 -5.7619106 -3.3039749 -3.3039708 -3.2772173 -3.2772166 -3.2565013 -3.2564987 -1.5147684 -1.5144932 -1.5095687 -1.5088638 -1.5082636 -1.5082139 -1.5060502 -1.5055164 -1.5032450 -1.5029562 -1.5026654 -1.5024730 -1.5022226 -1.5019346 -1.5018733 -1.5016726 -1.4992476 -1.4987018 -1.4971342 -1.4965796 -0.2660251 -0.1595593 -0.0998876 -0.0463161 0.2347814 0.2835713 0.3275237 0.4159193 0.4499637 0.4755583 0.4841236 0.5023993 0.5059668 0.5083630 0.5252071 0.5304381 0.5456687 0.5647177 0.6748126 0.7484780 0.7625075 0.7838805 0.8066859 0.8126452 0.8612331 0.9249818 1.0508234 1.1481066 1.1584557 1.2100348 1.2255554 1.2767818 1.3073588 1.3644651 1.3710235 1.4409883 1.4499259 1.4806058 1.5264332 1.5690223 1.5768169 1.6090348 1.6341614 1.6807102 1.6838653 1.7251625 1.7340884 1.7679695 1.7796879 1.8671015 1.8724530 1.9046365 1.9268113 1.9445462 1.9607206 1.9805093 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)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.17778 1780 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141299 -6.5141054 -6.5140997 -6.5119909 -6.5119877 -6.5116702 -6.5116663 -6.5045791 -6.5045648 -6.5045409 -6.5044891 -5.7619091 -5.7619066 -3.3040488 -3.3040452 -3.2772107 -3.2772098 -3.2564952 -3.2564937 -1.5144279 -1.5141559 -1.5097630 -1.5090614 -1.5078186 -1.5077114 -1.5062246 -1.5056415 -1.5032561 -1.5029385 -1.5027783 -1.5025852 -1.5022000 -1.5021635 -1.5018848 -1.5017732 -1.4992238 -1.4986564 -1.4971293 -1.4965955 -0.2582692 -0.1527799 -0.0925711 -0.0399562 0.2417752 0.2895924 0.3307234 0.4180931 0.4464547 0.4674390 0.4767327 0.4974991 0.5008079 0.5088341 0.5253361 0.5291315 0.5453682 0.5646223 0.6628825 0.7288822 0.7621266 0.7681006 0.7960509 0.8059461 0.8436321 0.9265280 1.0477149 1.1283767 1.1530490 1.1870572 1.2103047 1.2659296 1.3075788 1.3541717 1.4071315 1.4453797 1.4562160 1.4680253 1.5259207 1.5721403 1.5880966 1.6141703 1.6380555 1.6744553 1.6907227 1.7305827 1.7337354 1.7703049 1.8108043 1.8645893 1.8778176 1.9165276 1.9243336 1.9457936 1.9795333 1.9860718 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)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.20000 1781 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141328 -6.5141172 -6.5141109 -6.5119888 -6.5119853 -6.5116699 -6.5116632 -6.5045797 -6.5045607 -6.5045358 -6.5044878 -5.7619046 -5.7619023 -3.3041265 -3.3041241 -3.2772032 -3.2772022 -3.2564881 -3.2564869 -1.5139975 -1.5137835 -1.5099419 -1.5092702 -1.5072682 -1.5071476 -1.5063603 -1.5057871 -1.5033453 -1.5029487 -1.5028618 -1.5026267 -1.5022828 -1.5020423 -1.5019388 -1.5016806 -1.4991678 -1.4986024 -1.4970993 -1.4965791 -0.2495195 -0.1451998 -0.0843444 -0.0328845 0.2494995 0.2961359 0.3334610 0.4200803 0.4406224 0.4547726 0.4701589 0.4908600 0.4987178 0.5082214 0.5245087 0.5270690 0.5454700 0.5633816 0.6548560 0.7103126 0.7462611 0.7622315 0.7766283 0.8095571 0.8385873 0.9273716 1.0409615 1.1078869 1.1418678 1.1684533 1.1942559 1.2619411 1.3047314 1.3438071 1.4284661 1.4415714 1.4508259 1.4647349 1.5187871 1.5831042 1.5963600 1.6263951 1.6421147 1.6781643 1.7027641 1.7299520 1.7446103 1.7735824 1.8339158 1.8530362 1.8795635 1.9127853 1.9271118 1.9596749 1.9985226 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)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.22222 1782 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141521 -6.5141371 -6.5141217 -6.5141188 -6.5119845 -6.5119804 -6.5116695 -6.5116643 -6.5045751 -6.5045577 -6.5045303 -6.5044879 -5.7618998 -5.7618977 -3.3042078 -3.3042058 -3.2771954 -3.2771944 -3.2564807 -3.2564797 -1.5135763 -1.5134100 -1.5100917 -1.5094297 -1.5068032 -1.5065569 -1.5063488 -1.5059298 -1.5034608 -1.5031173 -1.5027752 -1.5026540 -1.5024193 -1.5019481 -1.5018303 -1.5015188 -1.4991078 -1.4985906 -1.4970640 -1.4965698 -0.2397965 -0.1368736 -0.0752416 -0.0251755 0.2578167 0.3030491 0.3351552 0.4192018 0.4291331 0.4454853 0.4638285 0.4854704 0.4967121 0.5058867 0.5205239 0.5257031 0.5458853 0.5612107 0.6500270 0.6950066 0.7265670 0.7543893 0.7617369 0.8150491 0.8411767 0.9267163 1.0301543 1.0875294 1.1273658 1.1528922 1.1803262 1.2616620 1.2995885 1.3404552 1.4005035 1.4411565 1.4525876 1.4580299 1.5328801 1.5860645 1.5950742 1.6412937 1.6474363 1.7090845 1.7098047 1.7286179 1.7497318 1.7946486 1.8227424 1.8397595 1.9017438 1.9025787 1.9412672 1.9644848 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)) : 0.010 11580.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.24444 1783 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141607 -6.5141459 -6.5141329 -6.5141291 -6.5119834 -6.5119781 -6.5116678 -6.5116629 -6.5045745 -6.5045539 -6.5045277 -6.5044876 -5.7618949 -5.7618930 -3.3042924 -3.3042903 -3.2771875 -3.2771865 -3.2564737 -3.2564727 -1.5131774 -1.5130286 -1.5102683 -1.5096468 -1.5067941 -1.5063117 -1.5058772 -1.5057780 -1.5036101 -1.5032873 -1.5029746 -1.5026141 -1.5025675 -1.5019408 -1.5016074 -1.5013242 -1.4990578 -1.4985413 -1.4970289 -1.4965741 -0.2291266 -0.1278752 -0.0653075 -0.0169302 0.2664735 0.3101168 0.3349495 0.4027276 0.4272826 0.4394290 0.4573846 0.4804310 0.4943849 0.5017615 0.5147935 0.5236844 0.5464407 0.5586864 0.6475571 0.6832780 0.7110508 0.7334726 0.7606376 0.8214180 0.8469538 0.9236033 1.0166270 1.0670752 1.1133723 1.1382323 1.1698039 1.2620896 1.2964690 1.3391570 1.3726291 1.4214647 1.4380159 1.4605897 1.5505480 1.5845868 1.6001236 1.6306153 1.6857557 1.7096582 1.7266772 1.7515066 1.7565828 1.8009673 1.8029596 1.8458520 1.8959436 1.9106918 1.9684673 1.9745156 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)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.26667 1784 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141706 -6.5141537 -6.5141425 -6.5141391 -6.5119838 -6.5119778 -6.5116663 -6.5116651 -6.5045745 -6.5045510 -6.5045251 -6.5044880 -5.7618901 -5.7618882 -3.3043774 -3.3043744 -3.2771796 -3.2771789 -3.2564665 -3.2564655 -1.5127971 -1.5126560 -1.5104462 -1.5098965 -1.5069822 -1.5064117 -1.5053009 -1.5052052 -1.5037658 -1.5034694 -1.5031946 -1.5027886 -1.5025028 -1.5019310 -1.5013611 -1.5011072 -1.4990240 -1.4985246 -1.4970086 -1.4965854 -0.2175438 -0.1183037 -0.0546007 -0.0082833 0.2749262 0.3170139 0.3317318 0.3823499 0.4275102 0.4336678 0.4519063 0.4750275 0.4893361 0.4981355 0.5086901 0.5204740 0.5469737 0.5563161 0.6467357 0.6744219 0.7006313 0.7159699 0.7587461 0.8281427 0.8540835 0.9170794 1.0026919 1.0474567 1.0984680 1.1270372 1.1619590 1.2620213 1.2958875 1.3335343 1.3481209 1.4025758 1.4195778 1.4636597 1.5388334 1.5809753 1.6231790 1.6344825 1.7016904 1.7189079 1.7302350 1.7605350 1.7839251 1.7883508 1.8052814 1.8555061 1.8952980 1.9230258 1.9731605 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)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.28889 1785 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141804 -6.5141656 -6.5141499 -6.5141483 -6.5119830 -6.5119795 -6.5116666 -6.5116644 -6.5045750 -6.5045501 -6.5045220 -6.5044874 -5.7618854 -5.7618836 -3.3044613 -3.3044580 -3.2771719 -3.2771711 -3.2564596 -3.2564588 -1.5124658 -1.5123236 -1.5106345 -1.5101272 -1.5071468 -1.5066156 -1.5047266 -1.5046071 -1.5039223 -1.5036188 -1.5033809 -1.5029996 -1.5024388 -1.5019066 -1.5011087 -1.5008957 -1.4989761 -1.4985023 -1.4970022 -1.4966048 -0.2050933 -0.1082961 -0.0432002 0.0005812 0.2816827 0.3226501 0.3256206 0.3644756 0.4186536 0.4347707 0.4481119 0.4688859 0.4801416 0.4969993 0.5030710 0.5163511 0.5473376 0.5542315 0.6469931 0.6675762 0.6953195 0.7028220 0.7559812 0.8346662 0.8614344 0.9068710 0.9901116 1.0300794 1.0823493 1.1195298 1.1569174 1.2606187 1.2928810 1.3166682 1.3349373 1.3852891 1.4083972 1.4630653 1.5264441 1.5640054 1.6219382 1.6765152 1.6922761 1.7161042 1.7386359 1.7619205 1.7859150 1.7986035 1.8410332 1.8602447 1.8885944 1.9585013 1.9771570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.31111 1786 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141846 -6.5141760 -6.5141598 -6.5141560 -6.5119849 -6.5119809 -6.5116670 -6.5116642 -6.5045765 -6.5045485 -6.5045195 -6.5044886 -5.7618807 -5.7618791 -3.3045420 -3.3045385 -3.2771645 -3.2771637 -3.2564531 -3.2564520 -1.5121767 -1.5119928 -1.5107987 -1.5104008 -1.5072910 -1.5067736 -1.5043730 -1.5040569 -1.5040246 -1.5036339 -1.5035750 -1.5031462 -1.5023849 -1.5018879 -1.5008500 -1.5006549 -1.4989926 -1.4984881 -1.4969963 -1.4966448 -0.1918325 -0.0980408 -0.0312124 0.0094178 0.2823937 0.3176958 0.3289048 0.3503197 0.4059692 0.4382289 0.4451082 0.4623882 0.4695209 0.4965337 0.4986478 0.5118738 0.5472923 0.5524317 0.6479059 0.6624181 0.6938459 0.6945341 0.7524141 0.8400339 0.8672566 0.8947390 0.9794141 1.0162981 1.0662688 1.1151131 1.1542080 1.2543460 1.2836877 1.2956293 1.3318209 1.3700325 1.4054950 1.4580197 1.5209644 1.5430348 1.6209246 1.6814812 1.6869540 1.7232716 1.7382708 1.7583868 1.7923846 1.8326523 1.8400910 1.8874802 1.9013697 1.9793529 1.9916440 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)) : 0.080 4380.033 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= 0.25000 0.22727 0.33333 1787 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141947 -6.5141899 -6.5141717 -6.5141670 -6.5119846 -6.5119805 -6.5116666 -6.5116644 -6.5045757 -6.5045474 -6.5045165 -6.5044875 -5.7618763 -5.7618749 -3.3046179 -3.3046157 -3.2771570 -3.2771567 -3.2564463 -3.2564454 -1.5119458 -1.5117179 -1.5109337 -1.5106115 -1.5074553 -1.5070097 -1.5043783 -1.5041151 -1.5038058 -1.5037321 -1.5033042 -1.5031323 -1.5023246 -1.5018912 -1.5005850 -1.5004033 -1.4989406 -1.4984887 -1.4969346 -1.4966504 -0.1778407 -0.0878027 -0.0187851 0.0179086 0.2726568 0.3151004 0.3325930 0.3397986 0.3928948 0.4389906 0.4436003 0.4568521 0.4603774 0.4936127 0.4975379 0.5078234 0.5464288 0.5511656 0.6491514 0.6589838 0.6889481 0.6965907 0.7483142 0.8420488 0.8665467 0.8874721 0.9704505 1.0074055 1.0512599 1.1140291 1.1522563 1.2386047 1.2714812 1.2780080 1.3318036 1.3612869 1.4054456 1.4526622 1.5143019 1.5289150 1.6148507 1.6665319 1.6766237 1.7094557 1.7494711 1.7787798 1.8064809 1.8211170 1.8681570 1.9056501 1.9392717 1.9851114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.35556 1788 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5141968 -6.5141780 -6.5141768 -6.5119814 -6.5119797 -6.5116652 -6.5116636 -6.5045758 -6.5045464 -6.5045147 -6.5044831 -5.7618722 -5.7618709 -3.3046888 -3.3046860 -3.2771507 -3.2771502 -3.2564400 -3.2564397 -1.5118272 -1.5114697 -1.5110447 -1.5106843 -1.5075708 -1.5071555 -1.5044710 -1.5042839 -1.5039749 -1.5038056 -1.5028134 -1.5027822 -1.5022457 -1.5018562 -1.5003079 -1.5001096 -1.4989023 -1.4984769 -1.4969153 -1.4966275 -0.1632214 -0.0779572 -0.0061246 0.0256651 0.2575623 0.3083780 0.3324328 0.3381519 0.3810002 0.4324378 0.4451091 0.4517075 0.4579432 0.4901552 0.4967310 0.5051077 0.5446202 0.5505423 0.6505280 0.6571564 0.6865694 0.7011547 0.7441576 0.8358596 0.8600913 0.8885225 0.9636168 1.0040511 1.0385117 1.1161008 1.1492451 1.2176399 1.2471875 1.2751377 1.3265177 1.3628307 1.4053886 1.4515930 1.4951010 1.5314742 1.6031534 1.6429904 1.6756135 1.6923261 1.7481248 1.7935760 1.8111938 1.8343194 1.8885501 1.9313720 1.9624737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.37778 1789 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142097 -6.5142018 -6.5141863 -6.5141831 -6.5119835 -6.5119799 -6.5116647 -6.5116633 -6.5045758 -6.5045444 -6.5045160 -6.5044826 -5.7618686 -5.7618675 -3.3047512 -3.3047497 -3.2771451 -3.2771442 -3.2564348 -3.2564345 -1.5117913 -1.5112924 -1.5111571 -1.5106682 -1.5076740 -1.5073361 -1.5045833 -1.5044295 -1.5041510 -1.5039245 -1.5024673 -1.5023590 -1.5020669 -1.5018066 -1.5000630 -1.4998526 -1.4988533 -1.4984720 -1.4969361 -1.4966941 -0.1481157 -0.0690304 0.0064772 0.0322757 0.2425000 0.2955370 0.3260296 0.3441436 0.3716652 0.4254147 0.4409304 0.4523169 0.4602548 0.4869436 0.4949119 0.5039255 0.5424120 0.5501729 0.6518776 0.6566134 0.6860001 0.7072593 0.7405956 0.8211685 0.8551241 0.8903244 0.9599157 1.0059845 1.0294727 1.1202217 1.1437507 1.1967413 1.2222501 1.2751105 1.3158994 1.3706065 1.4076394 1.4506875 1.4803090 1.5349129 1.5909326 1.6186350 1.6638455 1.6898552 1.7402178 1.7898589 1.8181743 1.8560016 1.9180383 1.9337909 1.9948027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 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= 0.25000 0.22727 0.40000 1790 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142140 -6.5142056 -6.5141907 -6.5141883 -6.5119835 -6.5119811 -6.5116646 -6.5116623 -6.5045755 -6.5045435 -6.5045158 -6.5044826 -5.7618654 -5.7618644 -3.3048060 -3.3048039 -3.2771404 -3.2771396 -3.2564304 -3.2564300 -1.5118214 -1.5113781 -1.5110127 -1.5105889 -1.5077002 -1.5074574 -1.5046743 -1.5045332 -1.5042839 -1.5040629 -1.5023532 -1.5020608 -1.5018109 -1.5017007 -1.4998008 -1.4996491 -1.4988022 -1.4984908 -1.4969265 -1.4967088 -0.1327181 -0.0617386 0.0185874 0.0374395 0.2297693 0.2810050 0.3172081 0.3452080 0.3687827 0.4203931 0.4362661 0.4547030 0.4642003 0.4838216 0.4928657 0.5031918 0.5404110 0.5497471 0.6531508 0.6568673 0.6866759 0.7140149 0.7384075 0.8039309 0.8490461 0.8898988 0.9597162 1.0125470 1.0253893 1.1239763 1.1349677 1.1792683 1.1983419 1.2775389 1.3021666 1.3805136 1.4148434 1.4384160 1.4817492 1.5315996 1.5857556 1.5944706 1.6437776 1.6980787 1.7262391 1.7846545 1.8291554 1.8694508 1.9255731 1.9573153 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) : 0.1 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.42222 1791 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142166 -6.5141952 -6.5141944 -6.5119812 -6.5119789 -6.5116681 -6.5116611 -6.5045765 -6.5045452 -6.5045175 -6.5044809 -5.7618628 -5.7618620 -3.3048518 -3.3048490 -3.2771362 -3.2771353 -3.2564272 -3.2564260 -1.5118321 -1.5114657 -1.5108995 -1.5105145 -1.5077826 -1.5075805 -1.5047569 -1.5046526 -1.5043715 -1.5041976 -1.5023050 -1.5019761 -1.5015903 -1.5014623 -1.4996048 -1.4994936 -1.4987634 -1.4985392 -1.4968820 -1.4967416 -0.1172972 -0.0569794 0.0295116 0.0412337 0.2202723 0.2670967 0.3079654 0.3370350 0.3745453 0.4171286 0.4335207 0.4573116 0.4680622 0.4806790 0.4913002 0.5020311 0.5390938 0.5491448 0.6543205 0.6574462 0.6882622 0.7201555 0.7384905 0.7871896 0.8414019 0.8868133 0.9623653 1.0229460 1.0266734 1.1222360 1.1236501 1.1656359 1.1807789 1.2782438 1.2908998 1.3907535 1.4208055 1.4272369 1.4924933 1.5194550 1.5707459 1.5908633 1.6229112 1.7076602 1.7099420 1.7799250 1.8403254 1.8782199 1.9223882 1.9865043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.44444 1792 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142229 -6.5141999 -6.5141944 -6.5119819 -6.5119784 -6.5116668 -6.5116611 -6.5045748 -6.5045453 -6.5045147 -6.5044791 -5.7618608 -5.7618601 -3.3048856 -3.3048839 -3.2771332 -3.2771320 -3.2564240 -3.2564225 -1.5118646 -1.5115688 -1.5108028 -1.5104417 -1.5078048 -1.5076832 -1.5048413 -1.5047348 -1.5044091 -1.5042446 -1.5022824 -1.5019314 -1.5013481 -1.5012484 -1.4994598 -1.4993793 -1.4987111 -1.4985070 -1.4968652 -1.4967561 -0.1022300 -0.0556710 0.0378152 0.0446645 0.2140387 0.2552171 0.3005876 0.3256442 0.3827933 0.4141142 0.4331560 0.4599294 0.4706676 0.4777288 0.4905194 0.5002877 0.5386671 0.5483597 0.6553350 0.6580142 0.6905217 0.7243386 0.7414035 0.7724039 0.8335244 0.8820018 0.9665712 1.0325719 1.0364184 1.1068830 1.1171648 1.1469990 1.1808922 1.2646971 1.2953818 1.3927004 1.4140807 1.4417737 1.4991429 1.5099424 1.5484011 1.6003588 1.6038007 1.6903848 1.7203965 1.7739307 1.8509907 1.8822676 1.9248147 1.9936893 1.9994404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.46667 1793 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142252 -6.5142028 -6.5141974 -6.5119806 -6.5119773 -6.5116667 -6.5116618 -6.5045744 -6.5045445 -6.5045133 -6.5044788 -5.7618593 -5.7618590 -3.3049086 -3.3049081 -3.2771309 -3.2771298 -3.2564219 -3.2564206 -1.5118516 -1.5116080 -1.5107261 -1.5103872 -1.5078637 -1.5077538 -1.5048779 -1.5047391 -1.5044617 -1.5043153 -1.5022483 -1.5018788 -1.5011865 -1.5010952 -1.4993583 -1.4993051 -1.4986787 -1.4985023 -1.4968424 -1.4967740 -0.0880439 -0.0584150 0.0415989 0.0492358 0.2104984 0.2464855 0.2967023 0.3147424 0.3905743 0.4105309 0.4344909 0.4623020 0.4706718 0.4761400 0.4905434 0.4983738 0.5389338 0.5475036 0.6561067 0.6583985 0.6929930 0.7266087 0.7457604 0.7608009 0.8269960 0.8772355 0.9707366 1.0423116 1.0513518 1.0905006 1.1077796 1.1292253 1.1900476 1.2483417 1.3041326 1.3805553 1.4247254 1.4579366 1.4838360 1.5186962 1.5324730 1.5820026 1.6157028 1.6723349 1.7322119 1.7661011 1.8603680 1.8819094 1.9334309 1.9772178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.48889 1794 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142264 -6.5142031 -6.5141982 -6.5119773 -6.5119771 -6.5116659 -6.5116610 -6.5045744 -6.5045416 -6.5045120 -6.5044771 -5.7618585 -5.7618584 -3.3049203 -3.3049196 -3.2771293 -3.2771286 -3.2564201 -3.2564194 -1.5118628 -1.5116142 -1.5106888 -1.5103583 -1.5078768 -1.5077813 -1.5048980 -1.5047477 -1.5044778 -1.5043222 -1.5022258 -1.5018683 -1.5011025 -1.5010119 -1.4992924 -1.4992606 -1.4986439 -1.4984810 -1.4968185 -1.4967674 -0.0754855 -0.0651354 0.0427319 0.0525271 0.2089416 0.2418315 0.2965002 0.3069104 0.3964406 0.4068779 0.4359004 0.4641196 0.4688314 0.4760387 0.4909536 0.4970142 0.5393557 0.5468835 0.6565348 0.6585714 0.6947478 0.7277367 0.7492420 0.7537135 0.8232442 0.8742985 0.9733155 1.0542268 1.0626216 1.0782455 1.0963037 1.1193867 1.1999052 1.2353698 1.3109634 1.3709561 1.4372167 1.4656895 1.4769925 1.5060897 1.5441137 1.5629664 1.6288599 1.6570299 1.7432394 1.7571007 1.8670797 1.8794604 1.9458018 1.9613405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.00000 1795 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140858 -6.5140547 -6.5140493 -6.5119986 -6.5119791 -6.5116744 -6.5116664 -6.5045793 -6.5045739 -6.5045469 -6.5044891 -5.7619284 -5.7619256 -3.3037079 -3.3037027 -3.2772429 -3.2772410 -3.2565238 -3.2565208 -1.5163017 -1.5159556 -1.5103054 -1.5101281 -1.5086979 -1.5080611 -1.5054570 -1.5049891 -1.5036670 -1.5030967 -1.5029180 -1.5022162 -1.5018321 -1.5016783 -1.5013264 -1.5011864 -1.4992790 -1.4988539 -1.4971381 -1.4965985 -0.2861461 -0.1916794 -0.1236215 -0.0702554 0.2186172 0.2673820 0.3301924 0.3991733 0.4589599 0.4936745 0.5011194 0.5018687 0.5064790 0.5163034 0.5247724 0.5350977 0.5451686 0.5562651 0.7411754 0.7654399 0.7821447 0.8047184 0.9031222 0.9163451 0.9833276 1.0226453 1.0308151 1.1246465 1.1505935 1.1822524 1.2390594 1.2839608 1.3287259 1.3645913 1.4308481 1.4319585 1.4605016 1.4606046 1.5266471 1.5564632 1.5650350 1.5793142 1.6293002 1.6414584 1.6461122 1.6992999 1.7297462 1.7546417 1.7687813 1.8453112 1.8562985 1.8564134 1.8686644 1.9177530 1.9369621 1.9675455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 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= 0.25000 0.27273 0.02222 1796 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140919 -6.5140601 -6.5140511 -6.5120002 -6.5119838 -6.5116759 -6.5116688 -6.5045824 -6.5045744 -6.5045500 -6.5044904 -5.7619281 -5.7619254 -3.3037146 -3.3037091 -3.2772425 -3.2772409 -3.2565237 -3.2565210 -1.5162572 -1.5159713 -1.5102636 -1.5100709 -1.5087549 -1.5081227 -1.5055269 -1.5050157 -1.5036754 -1.5031168 -1.5029195 -1.5022143 -1.5018915 -1.5017522 -1.5013807 -1.5012287 -1.4993217 -1.4988611 -1.4971774 -1.4966050 -0.2856236 -0.1912014 -0.1231275 -0.0698090 0.2190998 0.2678272 0.3305155 0.3993910 0.4585763 0.4940113 0.4982226 0.5037708 0.5068697 0.5158796 0.5250829 0.5351033 0.5453908 0.5562291 0.7412783 0.7656092 0.7811645 0.8011996 0.9008341 0.9132338 0.9753639 1.0163580 1.0326002 1.1271529 1.1557807 1.1884459 1.2403125 1.2858485 1.3325390 1.3622986 1.4185095 1.4315600 1.4417903 1.4842128 1.5281144 1.5480587 1.5603751 1.5863324 1.6275305 1.6426789 1.6604974 1.7013698 1.7309759 1.7422674 1.7816103 1.8220475 1.8346614 1.8777500 1.8864701 1.9198267 1.9308256 1.9783250 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)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.04444 1797 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140892 -6.5140620 -6.5140583 -6.5119998 -6.5119861 -6.5116758 -6.5116683 -6.5045825 -6.5045736 -6.5045508 -6.5044913 -5.7619271 -5.7619244 -3.3037324 -3.3037265 -3.2772409 -3.2772393 -3.2565223 -3.2565195 -1.5161884 -1.5158165 -1.5101183 -1.5099865 -1.5088064 -1.5082012 -1.5055158 -1.5050754 -1.5036442 -1.5030748 -1.5029164 -1.5021976 -1.5019433 -1.5018408 -1.5014252 -1.5012743 -1.4993130 -1.4988565 -1.4971806 -1.4966287 -0.2840565 -0.1897678 -0.1216460 -0.0684699 0.2205464 0.2691595 0.3314736 0.4000387 0.4574870 0.4934091 0.4964689 0.5032974 0.5088736 0.5148398 0.5259112 0.5349491 0.5459895 0.5561694 0.7415756 0.7656463 0.7758566 0.7945660 0.8890005 0.9103702 0.9553856 0.9995121 1.0359340 1.1318671 1.1719567 1.2026165 1.2453199 1.2896140 1.3424826 1.3522966 1.3962193 1.4264345 1.4383126 1.4897167 1.5297359 1.5393072 1.5550192 1.6035658 1.6280730 1.6492125 1.6747445 1.7072816 1.7347962 1.7366290 1.7912530 1.7960455 1.8151949 1.8819321 1.9052682 1.9284630 1.9358704 1.9887046 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)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.06667 1798 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140944 -6.5140647 -6.5140629 -6.5119990 -6.5119862 -6.5116754 -6.5116681 -6.5045820 -6.5045723 -6.5045501 -6.5044914 -5.7619255 -5.7619228 -3.3037613 -3.3037556 -3.2772381 -3.2772366 -3.2565198 -3.2565171 -1.5160308 -1.5156567 -1.5099005 -1.5098128 -1.5088907 -1.5082779 -1.5055830 -1.5051434 -1.5035932 -1.5030195 -1.5029130 -1.5021761 -1.5020064 -1.5019010 -1.5014929 -1.5013385 -1.4993004 -1.4988390 -1.4971766 -1.4966266 -0.2814468 -0.1873834 -0.1191804 -0.0662440 0.2229464 0.2713660 0.3330299 0.4010973 0.4558331 0.4899031 0.4980958 0.5013669 0.5106664 0.5139719 0.5270192 0.5342348 0.5466667 0.5562610 0.7420148 0.7575512 0.7696563 0.7917792 0.8681885 0.9104831 0.9289040 0.9757916 1.0390195 1.1361296 1.1972190 1.2139043 1.2573672 1.2915964 1.3301406 1.3648556 1.3673979 1.4227390 1.4495925 1.4753086 1.5136435 1.5338813 1.5809500 1.6088460 1.6392864 1.6506526 1.6777149 1.7090680 1.7429347 1.7499468 1.7696861 1.7925872 1.8148983 1.8710692 1.9113759 1.9456031 1.9543298 1.9818311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.08889 1799 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140974 -6.5140691 -6.5140669 -6.5119942 -6.5119872 -6.5116729 -6.5116667 -6.5045790 -6.5045683 -6.5045490 -6.5044896 -5.7619232 -5.7619205 -3.3038010 -3.3037946 -3.2772339 -3.2772328 -3.2565164 -3.2565132 -1.5157886 -1.5154273 -1.5096005 -1.5095271 -1.5089834 -1.5083653 -1.5056571 -1.5052073 -1.5034721 -1.5029623 -1.5028855 -1.5021618 -1.5020559 -1.5019374 -1.5015699 -1.5013984 -1.4992590 -1.4987903 -1.4971687 -1.4965987 -0.2777980 -0.1840553 -0.1157360 -0.0631416 0.2262833 0.2744241 0.3351173 0.4025371 0.4537661 0.4859360 0.4983787 0.5007574 0.5100749 0.5149151 0.5281673 0.5325228 0.5469382 0.5567910 0.7374157 0.7426443 0.7699238 0.7913697 0.8442048 0.8992319 0.9113169 0.9485798 1.0415613 1.1396744 1.2143066 1.2265198 1.2715501 1.2890466 1.3186135 1.3417962 1.3819277 1.4168887 1.4584123 1.4726547 1.4989871 1.5312832 1.5946335 1.6127100 1.6458001 1.6584451 1.6744033 1.7064047 1.7482867 1.7505621 1.7750588 1.7902917 1.8311151 1.8644279 1.9083689 1.9485499 1.9772664 1.9825467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.11111 1800 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5141040 -6.5140771 -6.5140743 -6.5119933 -6.5119877 -6.5116714 -6.5116659 -6.5045799 -6.5045659 -6.5045472 -6.5044900 -5.7619203 -5.7619178 -3.3038499 -3.3038450 -3.2772291 -3.2772281 -3.2565120 -3.2565090 -1.5154974 -1.5151629 -1.5092848 -1.5092081 -1.5090451 -1.5084826 -1.5057468 -1.5053145 -1.5033838 -1.5029371 -1.5028466 -1.5021907 -1.5021652 -1.5020103 -1.5016445 -1.5014946 -1.4992437 -1.4987586 -1.4971609 -1.4966016 -0.2731153 -0.1797946 -0.1113215 -0.0591775 0.2305310 0.2782983 0.3376296 0.4043146 0.4513856 0.4818212 0.4949920 0.5031405 0.5084176 0.5160893 0.5285828 0.5300624 0.5465466 0.5578527 0.7157900 0.7429039 0.7695045 0.7900493 0.8225871 0.8688180 0.9075952 0.9245098 1.0435523 1.1424818 1.2049359 1.2423129 1.2733268 1.2931945 1.3114632 1.3331136 1.3857357 1.4208875 1.4500979 1.4843186 1.5062870 1.5279878 1.5838987 1.6244959 1.6403293 1.6596151 1.6786488 1.7124448 1.7439656 1.7529242 1.7704143 1.8149125 1.8469173 1.8746454 1.9062825 1.9398049 1.9763360 1.9960632 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.13333 1801 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141140 -6.5141095 -6.5140860 -6.5140810 -6.5119928 -6.5119881 -6.5116702 -6.5116654 -6.5045801 -6.5045633 -6.5045454 -6.5044913 -5.7619169 -5.7619145 -3.3039082 -3.3039041 -3.2772235 -3.2772227 -3.2565070 -3.2565042 -1.5151184 -1.5148473 -1.5093352 -1.5088428 -1.5087257 -1.5086063 -1.5058865 -1.5054290 -1.5032983 -1.5029504 -1.5027470 -1.5022996 -1.5021980 -1.5019983 -1.5017624 -1.5016192 -1.4992175 -1.4987330 -1.4971484 -1.4966360 -0.2674053 -0.1746168 -0.1059478 -0.0543734 0.2356530 0.2829414 0.3404082 0.4063883 0.4487237 0.4774908 0.4907411 0.5041334 0.5077807 0.5147843 0.5259152 0.5300918 0.5457290 0.5591141 0.6956343 0.7421982 0.7635790 0.7854001 0.8110277 0.8395677 0.8843293 0.9203433 1.0448393 1.1441282 1.1865248 1.2342079 1.2559380 1.3054878 1.3257963 1.3268492 1.3850057 1.4257366 1.4601601 1.4790806 1.5158988 1.5425230 1.5766115 1.6186289 1.6287548 1.6615420 1.6805888 1.7265255 1.7450127 1.7550418 1.7721093 1.8298191 1.8652258 1.8928657 1.9210744 1.9291780 1.9708475 1.9872827 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= 0.25000 0.27273 0.15556 1802 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141243 -6.5141209 -6.5140920 -6.5140884 -6.5119906 -6.5119879 -6.5116697 -6.5116653 -6.5045785 -6.5045616 -6.5045418 -6.5044937 -5.7619131 -5.7619108 -3.3039747 -3.3039717 -3.2772175 -3.2772164 -3.2565014 -3.2564990 -1.5147822 -1.5144950 -1.5095106 -1.5089050 -1.5082949 -1.5082225 -1.5060087 -1.5055488 -1.5032397 -1.5029792 -1.5026764 -1.5024672 -1.5022162 -1.5020215 -1.5019007 -1.5016790 -1.4991999 -1.4987067 -1.4971212 -1.4966479 -0.2606780 -0.1685426 -0.0996304 -0.0487581 0.2415967 0.2882886 0.3432196 0.4087159 0.4456875 0.4725667 0.4854060 0.5023788 0.5079218 0.5095688 0.5252103 0.5298049 0.5448749 0.5601032 0.6787848 0.7358177 0.7531516 0.7800774 0.8047337 0.8182897 0.8573872 0.9221898 1.0449801 1.1428163 1.1652341 1.2119383 1.2394270 1.2983212 1.3185409 1.3663792 1.3728772 1.4502125 1.4544157 1.4730500 1.5253472 1.5564479 1.5790925 1.6124820 1.6221140 1.6659045 1.6763412 1.7239279 1.7476688 1.7715811 1.7846498 1.8361068 1.8727496 1.9163805 1.9269036 1.9496445 1.9624368 1.9841369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.17778 1803 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141331 -6.5141268 -6.5141049 -6.5141002 -6.5119896 -6.5119851 -6.5116679 -6.5116649 -6.5045773 -6.5045593 -6.5045367 -6.5044915 -5.7619089 -5.7619067 -3.3040477 -3.3040448 -3.2772103 -3.2772096 -3.2564943 -3.2564926 -1.5143878 -1.5141656 -1.5096913 -1.5090919 -1.5078201 -1.5077111 -1.5061781 -1.5056701 -1.5032547 -1.5029549 -1.5027122 -1.5025508 -1.5021669 -1.5021089 -1.5018726 -1.5017355 -1.4991613 -1.4986360 -1.4970942 -1.4965950 -0.2529455 -0.1616003 -0.0923890 -0.0423715 0.2482889 0.2942487 0.3457229 0.4112678 0.4418881 0.4658836 0.4787568 0.4978404 0.5012658 0.5103012 0.5258266 0.5281770 0.5443347 0.5604912 0.6660643 0.7194731 0.7493738 0.7680312 0.7893349 0.8171694 0.8361229 0.9245715 1.0431404 1.1313956 1.1506587 1.1874419 1.2202930 1.2890461 1.3136339 1.3627081 1.4060469 1.4279745 1.4724048 1.4802488 1.5175874 1.5651360 1.5933546 1.6115743 1.6309716 1.6555031 1.6859064 1.7286195 1.7420136 1.7739969 1.8172546 1.8393981 1.8671055 1.9252132 1.9430252 1.9608214 1.9771575 1.9959496 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.20000 1804 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141429 -6.5141322 -6.5141127 -6.5141091 -6.5119879 -6.5119836 -6.5116688 -6.5116618 -6.5045761 -6.5045557 -6.5045344 -6.5044928 -5.7619043 -5.7619024 -3.3041258 -3.3041237 -3.2772030 -3.2772017 -3.2564879 -3.2564863 -1.5139806 -1.5137899 -1.5098818 -1.5092874 -1.5072500 -1.5071241 -1.5063121 -1.5057884 -1.5033326 -1.5029095 -1.5028543 -1.5025730 -1.5022874 -1.5020436 -1.5018868 -1.5016730 -1.4991393 -1.4985811 -1.4970848 -1.4966004 -0.2442239 -0.1538274 -0.0842511 -0.0352672 0.2556152 0.3006998 0.3474205 0.4140035 0.4359365 0.4559330 0.4718164 0.4900825 0.4985022 0.5099400 0.5243868 0.5266044 0.5442861 0.5601951 0.6573679 0.7022786 0.7431577 0.7532256 0.7726184 0.8213330 0.8265495 0.9265937 1.0381093 1.1109699 1.1406523 1.1687110 1.1976956 1.2777658 1.3128074 1.3584606 1.3986302 1.4328714 1.4749255 1.4873976 1.5142145 1.5766971 1.5990722 1.6211458 1.6319123 1.6655504 1.6973803 1.7277300 1.7554295 1.7773810 1.8181385 1.8448187 1.8806431 1.9184637 1.9460896 1.9750758 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.22222 1805 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141534 -6.5141392 -6.5141221 -6.5141196 -6.5119859 -6.5119828 -6.5116706 -6.5116650 -6.5045775 -6.5045539 -6.5045323 -6.5044939 -5.7618996 -5.7618978 -3.3042077 -3.3042065 -3.2771955 -3.2771945 -3.2564813 -3.2564795 -1.5135720 -1.5134264 -1.5100598 -1.5094953 -1.5068165 -1.5065932 -1.5063211 -1.5059617 -1.5034726 -1.5031113 -1.5029001 -1.5026210 -1.5024491 -1.5019390 -1.5018186 -1.5015495 -1.4991243 -1.4985841 -1.4970501 -1.4966111 -0.2345347 -0.1452737 -0.0752514 -0.0275177 0.2633882 0.3074689 0.3476112 0.4166350 0.4244825 0.4459532 0.4654640 0.4837156 0.4962496 0.5075879 0.5192689 0.5260274 0.5446272 0.5594790 0.6520125 0.6882673 0.7255110 0.7478921 0.7551678 0.8261834 0.8274165 0.9275322 1.0289881 1.0896727 1.1275679 1.1571576 1.1747022 1.2660644 1.3157759 1.3571651 1.3698194 1.4281075 1.4661835 1.4891105 1.5369099 1.5808298 1.5996398 1.6214697 1.6421680 1.7020653 1.7025940 1.7249197 1.7765417 1.7903385 1.8022308 1.8414267 1.9024262 1.9123439 1.9551646 1.9796115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.24444 1806 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141624 -6.5141472 -6.5141340 -6.5141314 -6.5119829 -6.5119802 -6.5116692 -6.5116643 -6.5045772 -6.5045508 -6.5045298 -6.5044934 -5.7618949 -5.7618931 -3.3042927 -3.3042907 -3.2771875 -3.2771866 -3.2564742 -3.2564724 -1.5131821 -1.5130424 -1.5102225 -1.5097005 -1.5067821 -1.5063729 -1.5059077 -1.5058051 -1.5036277 -1.5032861 -1.5030942 -1.5026659 -1.5025247 -1.5019338 -1.5016001 -1.5013502 -1.4990778 -1.4985335 -1.4970296 -1.4966009 -0.2239049 -0.1360063 -0.0654359 -0.0192204 0.2712722 0.3142973 0.3453840 0.4059418 0.4201487 0.4389708 0.4593696 0.4783359 0.4941924 0.5028550 0.5130735 0.5240758 0.5451746 0.5587879 0.6491465 0.6780881 0.7094820 0.7307142 0.7516675 0.8311995 0.8332105 0.9264618 1.0163908 1.0688242 1.1143232 1.1467372 1.1555828 1.2566551 1.3189140 1.3427821 1.3565989 1.4065782 1.4512838 1.4908767 1.5555403 1.5826187 1.6001488 1.6179321 1.6782815 1.7030125 1.7141646 1.7564392 1.7732468 1.7867192 1.8204613 1.8412922 1.8979645 1.9162005 1.9831193 1.9857504 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.26667 1807 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141680 -6.5141542 -6.5141425 -6.5141380 -6.5119837 -6.5119793 -6.5116676 -6.5116648 -6.5045761 -6.5045465 -6.5045293 -6.5044919 -5.7618900 -5.7618883 -3.3043769 -3.3043751 -3.2771796 -3.2771788 -3.2564665 -3.2564657 -1.5127825 -1.5126461 -1.5103996 -1.5099243 -1.5069351 -1.5064665 -1.5053208 -1.5052019 -1.5037775 -1.5034414 -1.5032566 -1.5028347 -1.5024545 -1.5019508 -1.5013488 -1.5011159 -1.4990419 -1.4985115 -1.4970128 -1.4966093 -0.2123702 -0.1261159 -0.0548665 -0.0105069 0.2785506 0.3207301 0.3399117 0.3870144 0.4204618 0.4343593 0.4539849 0.4731820 0.4912067 0.4968102 0.5068320 0.5206839 0.5457707 0.5583202 0.6480158 0.6710803 0.6978944 0.7139732 0.7505300 0.8376586 0.8396037 0.9222761 1.0024995 1.0493665 1.0995245 1.1344988 1.1448509 1.2498835 1.3069828 1.3339200 1.3502495 1.3846699 1.4370030 1.4889192 1.5491835 1.5705492 1.6180450 1.6373186 1.6970321 1.7055957 1.7278525 1.7617487 1.7829241 1.8048273 1.8202825 1.8557905 1.9035063 1.9180993 1.9867431 1.9985236 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)) : 0.160 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= 0.25000 0.27273 0.28889 1808 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141664 -6.5141499 -6.5141483 -6.5119837 -6.5119802 -6.5116667 -6.5116649 -6.5045751 -6.5045439 -6.5045271 -6.5044916 -5.7618853 -5.7618837 -3.3044611 -3.3044581 -3.2771719 -3.2771711 -3.2564594 -3.2564587 -1.5124608 -1.5123361 -1.5105977 -1.5101672 -1.5071211 -1.5066574 -1.5047504 -1.5046188 -1.5039409 -1.5036000 -1.5034352 -1.5030235 -1.5023938 -1.5019157 -1.5010900 -1.5009091 -1.4989899 -1.4984893 -1.4969976 -1.4966406 -0.1999778 -0.1157274 -0.0436252 -0.0015568 0.2834531 0.3250519 0.3326795 0.3698185 0.4141582 0.4351147 0.4499456 0.4677410 0.4831507 0.4941785 0.5013376 0.5162658 0.5463330 0.5578821 0.6480277 0.6659685 0.6913532 0.7013362 0.7490130 0.8435931 0.8467590 0.9141750 0.9895695 1.0325328 1.0816923 1.1244039 1.1401232 1.2429171 1.2859005 1.3302009 1.3387149 1.3722650 1.4265073 1.4817768 1.5445871 1.5512781 1.6216450 1.6704794 1.6981898 1.7059249 1.7374570 1.7705700 1.7869036 1.8215293 1.8485274 1.8610133 1.8988665 1.9501269 1.9870345 1.9918610 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)) : 0.020 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.31111 1809 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141774 -6.5141638 -6.5141575 -6.5119845 -6.5119826 -6.5116645 -6.5116638 -6.5045745 -6.5045440 -6.5045249 -6.5044898 -5.7618807 -5.7618792 -3.3045423 -3.3045391 -3.2771641 -3.2771639 -3.2564529 -3.2564523 -1.5121701 -1.5119688 -1.5107805 -1.5104285 -1.5072541 -1.5068390 -1.5043910 -1.5040945 -1.5040035 -1.5036617 -1.5035758 -1.5032327 -1.5023861 -1.5019071 -1.5008202 -1.5006603 -1.4989567 -1.4985074 -1.4969590 -1.4966351 -0.1867881 -0.1050133 -0.0318227 0.0073896 0.2819938 0.3205658 0.3332117 0.3556173 0.4037939 0.4386190 0.4472515 0.4621543 0.4726013 0.4934000 0.4970302 0.5114814 0.5468030 0.5571671 0.6487406 0.6619574 0.6886970 0.6940416 0.7468975 0.8470755 0.8546669 0.9027183 0.9786926 1.0193021 1.0629919 1.1172309 1.1389911 1.2301036 1.2714385 1.3080527 1.3320348 1.3730296 1.4185170 1.4735571 1.5263975 1.5495468 1.6207494 1.6713169 1.6973957 1.7183709 1.7475195 1.7606103 1.8167170 1.8393284 1.8488082 1.8938108 1.9028454 1.9736450 1.9879036 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.33333 1810 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141927 -6.5141861 -6.5141706 -6.5141667 -6.5119856 -6.5119826 -6.5116655 -6.5116644 -6.5045759 -6.5045421 -6.5045264 -6.5044884 -5.7618762 -5.7618749 -3.3046177 -3.3046157 -3.2771574 -3.2771569 -3.2564467 -3.2564459 -1.5119459 -1.5116986 -1.5109298 -1.5106278 -1.5074142 -1.5070211 -1.5043870 -1.5041235 -1.5038384 -1.5037283 -1.5033001 -1.5031330 -1.5023440 -1.5018919 -1.5005582 -1.5003994 -1.4989209 -1.4985113 -1.4969623 -1.4966758 -0.1728846 -0.0942151 -0.0196124 0.0160196 0.2715182 0.3139247 0.3357175 0.3460142 0.3928590 0.4393679 0.4470622 0.4577209 0.4629349 0.4915696 0.4949259 0.5071750 0.5471301 0.5559952 0.6498233 0.6591416 0.6855843 0.6948065 0.7442372 0.8462418 0.8622182 0.8905601 0.9697995 1.0105205 1.0454565 1.1134265 1.1391052 1.2106612 1.2620349 1.2855406 1.3213831 1.3817460 1.4098350 1.4690925 1.5050352 1.5540534 1.6128866 1.6654882 1.6886686 1.7195596 1.7410638 1.7879576 1.8314003 1.8411537 1.8695628 1.9036265 1.9430332 1.9786718 1.9868954 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.35556 1811 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142028 -6.5141981 -6.5141789 -6.5141761 -6.5119874 -6.5119825 -6.5116657 -6.5116649 -6.5045772 -6.5045420 -6.5045279 -6.5044880 -5.7618723 -5.7618710 -3.3046889 -3.3046864 -3.2771510 -3.2771505 -3.2564413 -3.2564404 -1.5118400 -1.5114628 -1.5110661 -1.5106982 -1.5075561 -1.5071992 -1.5045117 -1.5042652 -1.5040481 -1.5038531 -1.5028265 -1.5027886 -1.5022753 -1.5019040 -1.5003053 -1.5001616 -1.4988762 -1.4985447 -1.4969876 -1.4966793 -0.1583771 -0.0836774 -0.0072072 0.0239423 0.2563500 0.3029700 0.3343813 0.3443843 0.3831440 0.4351341 0.4470686 0.4552416 0.4590880 0.4885817 0.4940822 0.5042106 0.5472541 0.5543553 0.6510553 0.6576769 0.6833005 0.7003378 0.7412736 0.8386939 0.8675335 0.8818059 0.9627884 1.0068277 1.0304488 1.1127914 1.1384930 1.1897915 1.2444417 1.2741663 1.3099815 1.3924566 1.4015844 1.4644636 1.4906096 1.5561984 1.6025028 1.6546050 1.6864461 1.7079919 1.7370773 1.8106472 1.8302766 1.8510996 1.8902798 1.9306658 1.9627252 1.9854775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.37778 1812 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142081 -6.5142047 -6.5141860 -6.5141810 -6.5119872 -6.5119817 -6.5116650 -6.5116641 -6.5045772 -6.5045417 -6.5045259 -6.5044861 -5.7618686 -5.7618675 -3.3047514 -3.3047499 -3.2771451 -3.2771447 -3.2564359 -3.2564352 -1.5118037 -1.5112316 -1.5112120 -1.5106735 -1.5076528 -1.5073331 -1.5046150 -1.5044292 -1.5041943 -1.5040018 -1.5024761 -1.5023644 -1.5020948 -1.5018640 -1.5000469 -1.4999005 -1.4988404 -1.4985407 -1.4969607 -1.4966840 -0.1434157 -0.0738891 0.0050920 0.0307339 0.2410155 0.2881956 0.3277730 0.3465198 0.3766805 0.4299111 0.4430848 0.4543744 0.4628797 0.4856223 0.4927613 0.5028804 0.5470899 0.5524126 0.6522927 0.6573598 0.6826894 0.7082718 0.7383550 0.8251372 0.8659767 0.8800166 0.9583318 1.0080595 1.0193791 1.1131961 1.1360884 1.1715607 1.2198121 1.2713997 1.2986371 1.3921953 1.4072363 1.4506194 1.4919957 1.5493913 1.5986044 1.6382743 1.6850750 1.6969235 1.7372623 1.8061142 1.8354101 1.8651151 1.9212301 1.9351719 1.9887013 1.9944976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.40000 1813 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142132 -6.5142058 -6.5141893 -6.5141875 -6.5119868 -6.5119796 -6.5116629 -6.5116606 -6.5045746 -6.5045390 -6.5045233 -6.5044831 -5.7618654 -5.7618645 -3.3048056 -3.3048039 -3.2771399 -3.2771393 -3.2564306 -3.2564300 -1.5117743 -1.5113711 -1.5110262 -1.5105804 -1.5076671 -1.5074696 -1.5047009 -1.5045184 -1.5042934 -1.5040786 -1.5023550 -1.5020227 -1.5018153 -1.5017491 -1.4997854 -1.4996482 -1.4987781 -1.4985155 -1.4969064 -1.4967275 -0.1282090 -0.0655275 0.0168423 0.0360601 0.2277196 0.2726680 0.3186057 0.3435367 0.3766307 0.4255730 0.4396077 0.4553680 0.4679142 0.4827689 0.4912651 0.5024253 0.5465144 0.5505098 0.6535028 0.6577038 0.6835031 0.7177732 0.7358347 0.8090515 0.8582532 0.8811079 0.9572108 1.0099108 1.0169744 1.1089851 1.1335342 1.1596697 1.1942429 1.2715985 1.2865959 1.3910335 1.4119281 1.4407761 1.5009728 1.5345729 1.5982711 1.6251119 1.6669299 1.7043033 1.7357857 1.7931510 1.8459661 1.8737329 1.9271021 1.9557069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.42222 1814 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142183 -6.5141976 -6.5141941 -6.5119876 -6.5119800 -6.5116648 -6.5116620 -6.5045749 -6.5045409 -6.5045248 -6.5044828 -5.7618628 -5.7618620 -3.3048515 -3.3048496 -3.2771361 -3.2771352 -3.2564271 -3.2564266 -1.5118360 -1.5115026 -1.5109091 -1.5105353 -1.5077688 -1.5076252 -1.5048002 -1.5046635 -1.5044097 -1.5042431 -1.5023175 -1.5019299 -1.5015670 -1.5015173 -1.4996120 -1.4994952 -1.4987417 -1.4985177 -1.4969158 -1.4967610 -0.1130477 -0.0594780 0.0273402 0.0399523 0.2174157 0.2583078 0.3091416 0.3345627 0.3820720 0.4218400 0.4384398 0.4572214 0.4723881 0.4799585 0.4902299 0.5019280 0.5454739 0.5490389 0.6546399 0.6582573 0.6855100 0.7279961 0.7340828 0.7931257 0.8479848 0.8803917 0.9592666 1.0091552 1.0259541 1.0969110 1.1307050 1.1576715 1.1691929 1.2680357 1.2796127 1.3938800 1.4010757 1.4491112 1.5057687 1.5239923 1.5861423 1.6275218 1.6464478 1.7147460 1.7299180 1.7819834 1.8559011 1.8796259 1.9198075 1.9796051 1.9978891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.44444 1815 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142253 -6.5142244 -6.5142025 -6.5141960 -6.5119836 -6.5119783 -6.5116677 -6.5116611 -6.5045734 -6.5045393 -6.5045212 -6.5044792 -5.7618608 -5.7618603 -3.3048856 -3.3048846 -3.2771332 -3.2771322 -3.2564237 -3.2564226 -1.5118554 -1.5115709 -1.5108199 -1.5104584 -1.5078553 -1.5077124 -1.5048708 -1.5047437 -1.5044823 -1.5042661 -1.5022431 -1.5019026 -1.5013337 -1.5012487 -1.4994626 -1.4993929 -1.4987017 -1.4984757 -1.4968843 -1.4967718 -0.0983415 -0.0567177 0.0352637 0.0433014 0.2102352 0.2464386 0.3014893 0.3234738 0.3891762 0.4180213 0.4394058 0.4594365 0.4754241 0.4773813 0.4900369 0.5009608 0.5443499 0.5480245 0.6556361 0.6587375 0.6884233 0.7318216 0.7394523 0.7790692 0.8368795 0.8778780 0.9632714 1.0123296 1.0380922 1.0820627 1.1249017 1.1451718 1.1646655 1.2538416 1.2849426 1.3813690 1.4055749 1.4633681 1.4922457 1.5342110 1.5670629 1.6259260 1.6391155 1.7175185 1.7273872 1.7736958 1.8640167 1.8830987 1.9174942 1.9797215 1.9934638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.46667 1816 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142259 -6.5142027 -6.5141974 -6.5119777 -6.5119775 -6.5116657 -6.5116606 -6.5045733 -6.5045371 -6.5045182 -6.5044784 -5.7618593 -5.7618590 -3.3049085 -3.3049080 -3.2771304 -3.2771296 -3.2564212 -3.2564204 -1.5118385 -1.5115800 -1.5107382 -1.5103963 -1.5078663 -1.5077462 -1.5049101 -1.5047870 -1.5044953 -1.5043180 -1.5021992 -1.5018628 -1.5011646 -1.5010767 -1.4993448 -1.4992963 -1.4986615 -1.4984637 -1.4968385 -1.4967576 -0.0846664 -0.0580036 0.0390910 0.0473437 0.2057770 0.2380506 0.2972032 0.3130310 0.3960212 0.4139426 0.4413635 0.4615907 0.4742129 0.4777374 0.4906819 0.4996165 0.5436072 0.5472835 0.6564029 0.6590325 0.6916090 0.7308084 0.7490280 0.7682559 0.8267915 0.8749799 0.9674370 1.0194323 1.0474895 1.0722670 1.1176652 1.1238465 1.1751722 1.2389209 1.2928812 1.3661599 1.4178740 1.4662643 1.4881567 1.5469005 1.5503195 1.6058640 1.6532318 1.7037519 1.7381998 1.7664379 1.8691139 1.8842824 1.9220856 1.9625371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.48889 1817 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142261 -6.5142031 -6.5141985 -6.5119777 -6.5119773 -6.5116657 -6.5116605 -6.5045730 -6.5045364 -6.5045175 -6.5044781 -5.7618585 -5.7618584 -3.3049203 -3.3049197 -3.2771294 -3.2771286 -3.2564202 -3.2564194 -1.5118521 -1.5116050 -1.5107015 -1.5103709 -1.5078838 -1.5077798 -1.5049270 -1.5047707 -1.5045173 -1.5043448 -1.5021808 -1.5018346 -1.5010848 -1.5009990 -1.4992888 -1.4992561 -1.4986339 -1.4984706 -1.4968192 -1.4967746 -0.0728445 -0.0634339 0.0402646 0.0502804 0.2036175 0.2337478 0.2965978 0.3056067 0.4014806 0.4099898 0.4428862 0.4631307 0.4723328 0.4783723 0.4915144 0.4984860 0.5433143 0.5468404 0.6568266 0.6591536 0.6938545 0.7300036 0.7560616 0.7615568 0.8203263 0.8731188 0.9700477 1.0293905 1.0417871 1.0805602 1.1006730 1.1167613 1.1842061 1.2277961 1.2992283 1.3561591 1.4321894 1.4512679 1.5025056 1.5289105 1.5677050 1.5864023 1.6672872 1.6894111 1.7488221 1.7583301 1.8712232 1.8844999 1.9324147 1.9464347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.25000 0.31818 0.00000 1818 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140873 -6.5140592 -6.5140505 -6.5119997 -6.5119841 -6.5116757 -6.5116686 -6.5045790 -6.5045724 -6.5045474 -6.5044957 -5.7619282 -5.7619259 -3.3037078 -3.3037037 -3.2772432 -3.2772413 -3.2565239 -3.2565210 -1.5162736 -1.5159923 -1.5103023 -1.5101421 -1.5087109 -1.5081570 -1.5054869 -1.5050340 -1.5036439 -1.5031129 -1.5029070 -1.5022865 -1.5017760 -1.5016747 -1.5014024 -1.5012589 -1.4992660 -1.4988550 -1.4971675 -1.4966390 -0.2797946 -0.2023535 -0.1210060 -0.0744512 0.2275651 0.2714425 0.3472197 0.3944073 0.4531962 0.4936363 0.4943144 0.5003463 0.5079773 0.5161264 0.5242942 0.5336300 0.5443581 0.5546789 0.7264842 0.7508424 0.7995456 0.8125901 0.8989528 0.9035819 0.9866816 1.0202780 1.0255115 1.1092344 1.1507629 1.1815718 1.2694032 1.2908033 1.3375715 1.3633001 1.4424793 1.4576572 1.4624331 1.4777556 1.5284103 1.5678215 1.5732052 1.5803584 1.6135879 1.6327307 1.6443702 1.6874592 1.7196463 1.7436129 1.7683285 1.8203972 1.8299208 1.8444933 1.8904938 1.9202097 1.9310325 1.9694989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.02222 1819 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5140875 -6.5140571 -6.5140503 -6.5119980 -6.5119820 -6.5116740 -6.5116669 -6.5045767 -6.5045706 -6.5045456 -6.5044951 -5.7619278 -5.7619255 -3.3037135 -3.3037090 -3.2772424 -3.2772405 -3.2565233 -3.2565201 -1.5162151 -1.5159529 -1.5102392 -1.5100799 -1.5086828 -1.5081652 -1.5054671 -1.5050215 -1.5035911 -1.5030989 -1.5028921 -1.5022758 -1.5017957 -1.5016459 -1.5014015 -1.5012587 -1.4992204 -1.4988440 -1.4971381 -1.4966614 -0.2792736 -0.2018663 -0.1205169 -0.0740007 0.2280337 0.2718844 0.3475442 0.3946149 0.4528472 0.4921138 0.4944569 0.5018387 0.5076924 0.5156414 0.5246641 0.5337947 0.5445012 0.5545805 0.7265829 0.7510634 0.7973016 0.8101735 0.8937011 0.9035090 0.9787181 1.0139538 1.0272531 1.1107623 1.1569920 1.1888523 1.2697751 1.2928719 1.3400364 1.3643011 1.4308875 1.4426747 1.4604546 1.4961357 1.5289019 1.5571754 1.5703345 1.5855295 1.6103337 1.6371076 1.6548532 1.6908638 1.7209760 1.7415933 1.7753357 1.8019836 1.8234531 1.8605841 1.8954493 1.9211461 1.9249393 1.9792865 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= 0.25000 0.31818 0.04444 1820 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140939 -6.5140601 -6.5140565 -6.5119986 -6.5119851 -6.5116742 -6.5116665 -6.5045767 -6.5045704 -6.5045474 -6.5044953 -5.7619269 -5.7619246 -3.3037319 -3.3037269 -3.2772408 -3.2772390 -3.2565220 -3.2565188 -1.5161312 -1.5158768 -1.5101096 -1.5100287 -1.5087649 -1.5082586 -1.5054768 -1.5050918 -1.5035621 -1.5030807 -1.5028949 -1.5022665 -1.5018604 -1.5017250 -1.5014773 -1.5013016 -1.4992135 -1.4988452 -1.4971507 -1.4966684 -0.2777115 -0.2004062 -0.1190513 -0.0726523 0.2294337 0.2732045 0.3485020 0.3952302 0.4518439 0.4885873 0.4958671 0.5034062 0.5076576 0.5143872 0.5255927 0.5340510 0.5449203 0.5542933 0.7268580 0.7516349 0.7870433 0.8076051 0.8785801 0.9041689 0.9588534 0.9969966 1.0303887 1.1141492 1.1746460 1.2076716 1.2698674 1.2971092 1.3445601 1.3659484 1.4068747 1.4317622 1.4576140 1.5000868 1.5270428 1.5458363 1.5698298 1.5922470 1.6156585 1.6398692 1.6652218 1.7033575 1.7325931 1.7396550 1.7752083 1.7880446 1.8135562 1.8674903 1.9084522 1.9167597 1.9343438 1.9794825 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.06667 1821 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140950 -6.5140646 -6.5140634 -6.5119956 -6.5119876 -6.5116725 -6.5116676 -6.5045795 -6.5045681 -6.5045468 -6.5044969 -5.7619252 -5.7619230 -3.3037605 -3.3037558 -3.2772376 -3.2772366 -3.2565194 -3.2565166 -1.5159896 -1.5156790 -1.5098619 -1.5098305 -1.5088504 -1.5083329 -1.5055282 -1.5051649 -1.5035266 -1.5030179 -1.5028822 -1.5022578 -1.5019423 -1.5018683 -1.5014962 -1.5013770 -1.4992246 -1.4988088 -1.4971629 -1.4966459 -0.2751103 -0.1979773 -0.1166122 -0.0704104 0.2317550 0.2753884 0.3500496 0.3962351 0.4503075 0.4846503 0.4980087 0.5023642 0.5092683 0.5129529 0.5267897 0.5338483 0.5455667 0.5538841 0.7272717 0.7519071 0.7694309 0.8071487 0.8572722 0.9053267 0.9325462 0.9731684 1.0332895 1.1178927 1.2005970 1.2309512 1.2681958 1.2985240 1.3404617 1.3762456 1.3793519 1.4396126 1.4512128 1.4787123 1.5249800 1.5321254 1.5834987 1.5948972 1.6345184 1.6366277 1.6673404 1.7161166 1.7409781 1.7499779 1.7639919 1.7892681 1.8120491 1.8639261 1.9019861 1.9396425 1.9533960 1.9605254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.08889 1822 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140992 -6.5140694 -6.5140690 -6.5119944 -6.5119877 -6.5116714 -6.5116665 -6.5045779 -6.5045666 -6.5045459 -6.5044956 -5.7619229 -5.7619207 -3.3038003 -3.3037952 -3.2772338 -3.2772327 -3.2565160 -3.2565131 -1.5157641 -1.5154641 -1.5096131 -1.5095464 -1.5089376 -1.5084321 -1.5056025 -1.5052372 -1.5034545 -1.5029575 -1.5028810 -1.5022381 -1.5020212 -1.5019181 -1.5015812 -1.5014513 -1.4992028 -1.4987731 -1.4971555 -1.4966352 -0.2714734 -0.1945856 -0.1132057 -0.0672850 0.2349771 0.2784125 0.3521041 0.3976001 0.4483651 0.4805896 0.4990945 0.5013851 0.5094029 0.5133525 0.5279804 0.5325926 0.5461398 0.5535905 0.7277252 0.7432973 0.7571281 0.8057558 0.8348380 0.9023260 0.9072331 0.9459407 1.0357876 1.1214197 1.2276693 1.2450714 1.2697700 1.2941368 1.3328923 1.3580320 1.3935943 1.4325577 1.4560111 1.4687880 1.5167242 1.5239601 1.5755204 1.6116896 1.6333146 1.6549554 1.6665796 1.7168152 1.7465153 1.7491052 1.7715180 1.7933472 1.8305078 1.8585284 1.8995960 1.9372063 1.9689180 1.9727493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.11111 1823 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5141052 -6.5140774 -6.5140746 -6.5119937 -6.5119880 -6.5116715 -6.5116679 -6.5045777 -6.5045663 -6.5045447 -6.5044967 -5.7619201 -5.7619180 -3.3038495 -3.3038456 -3.2772292 -3.2772282 -3.2565119 -3.2565094 -1.5154797 -1.5151991 -1.5092623 -1.5091929 -1.5090286 -1.5085497 -1.5057059 -1.5053644 -1.5033654 -1.5029556 -1.5028399 -1.5022501 -1.5021540 -1.5019722 -1.5017049 -1.5015483 -1.4991921 -1.4987584 -1.4971610 -1.4966457 -0.2668063 -0.1902416 -0.1088406 -0.0632909 0.2390694 0.2822380 0.3545321 0.3992913 0.4461087 0.4764783 0.4960108 0.5038156 0.5077273 0.5152290 0.5285067 0.5302375 0.5461194 0.5537922 0.7219018 0.7281089 0.7561788 0.7956040 0.8216173 0.8726418 0.9032431 0.9218824 1.0379064 1.1245276 1.2234516 1.2549821 1.2750460 1.2964834 1.3243769 1.3552072 1.3986061 1.4205901 1.4522276 1.4880637 1.5110123 1.5217863 1.5697766 1.6092165 1.6315568 1.6656331 1.6721872 1.7182221 1.7466834 1.7514133 1.7715116 1.8071971 1.8587328 1.8654057 1.8993436 1.9230455 1.9795380 1.9841775 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)) : 0.010 12133.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 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= 0.25000 0.31818 0.13333 1824 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141180 -6.5141130 -6.5140857 -6.5140824 -6.5119931 -6.5119878 -6.5116712 -6.5116680 -6.5045775 -6.5045649 -6.5045437 -6.5044977 -5.7619167 -5.7619147 -3.3039079 -3.3039050 -3.2772238 -3.2772229 -3.2565073 -3.2565046 -1.5151426 -1.5149006 -1.5092767 -1.5088564 -1.5087530 -1.5086591 -1.5058575 -1.5054833 -1.5032819 -1.5029850 -1.5027475 -1.5023104 -1.5022395 -1.5019952 -1.5018847 -1.5016563 -1.4991977 -1.4987362 -1.4971495 -1.4966468 -0.2611163 -0.1849589 -0.1035290 -0.0584484 0.2439885 0.2868112 0.3571258 0.4012842 0.4435506 0.4722957 0.4919664 0.5040172 0.5080176 0.5156306 0.5255656 0.5298785 0.5453675 0.5545285 0.7011204 0.7275322 0.7526128 0.7789806 0.8187784 0.8444805 0.8806357 0.9172570 1.0395391 1.1269316 1.2001121 1.2425971 1.2677735 1.3156598 1.3281543 1.3544397 1.3930004 1.4226272 1.4502769 1.4924885 1.5232809 1.5298588 1.5692192 1.6011422 1.6289260 1.6615015 1.6741717 1.7232670 1.7449098 1.7629600 1.7765079 1.8146322 1.8674428 1.8977984 1.9109310 1.9163913 1.9751114 1.9877331 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.15556 1825 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141210 -6.5140912 -6.5140879 -6.5119900 -6.5119878 -6.5116697 -6.5116672 -6.5045768 -6.5045614 -6.5045404 -6.5044983 -5.7619129 -5.7619110 -3.3039736 -3.3039717 -3.2772173 -3.2772167 -3.2565008 -3.2564989 -1.5147736 -1.5145357 -1.5094516 -1.5089411 -1.5083024 -1.5082325 -1.5059632 -1.5055947 -1.5032199 -1.5030064 -1.5026440 -1.5024341 -1.5022440 -1.5020286 -1.5018839 -1.5017344 -1.4991660 -1.4987015 -1.4971295 -1.4966647 -0.2544130 -0.1787563 -0.0972869 -0.0527856 0.2496713 0.2920593 0.3595737 0.4035812 0.4405832 0.4678608 0.4870773 0.5014816 0.5093400 0.5116233 0.5243537 0.5293458 0.5443201 0.5553689 0.6834212 0.7232907 0.7424788 0.7704316 0.8069979 0.8303236 0.8534868 0.9193846 1.0403357 1.1278591 1.1745938 1.2162612 1.2556014 1.3031833 1.3478366 1.3677280 1.3837258 1.4274835 1.4493692 1.5024323 1.5191470 1.5492686 1.5801914 1.6035261 1.6210361 1.6558528 1.6742901 1.7192153 1.7381505 1.7791833 1.7956698 1.8201331 1.8600288 1.9167955 1.9336754 1.9417082 1.9742827 1.9926285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.17778 1826 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141307 -6.5141257 -6.5141006 -6.5140973 -6.5119878 -6.5119863 -6.5116690 -6.5116646 -6.5045761 -6.5045556 -6.5045374 -6.5044981 -5.7619087 -5.7619069 -3.3040471 -3.3040448 -3.2772104 -3.2772098 -3.2564948 -3.2564924 -1.5143793 -1.5141738 -1.5096220 -1.5091010 -1.5077924 -1.5077072 -1.5060992 -1.5057115 -1.5032525 -1.5029606 -1.5026703 -1.5025155 -1.5021848 -1.5021472 -1.5018352 -1.5017464 -1.4991325 -1.4986435 -1.4970926 -1.4966624 -0.2467097 -0.1716593 -0.0901368 -0.0463409 0.2560268 0.2978751 0.3614125 0.4062063 0.4367965 0.4626676 0.4810523 0.4970503 0.5026280 0.5120426 0.5253466 0.5272515 0.5435356 0.5559579 0.6698312 0.7103742 0.7362685 0.7637739 0.7856159 0.8261126 0.8355795 0.9223237 1.0395985 1.1248213 1.1517049 1.1896600 1.2357968 1.2861955 1.3459193 1.3780274 1.3980175 1.4042497 1.4790930 1.5008242 1.5165765 1.5620956 1.5955162 1.6119607 1.6225866 1.6441086 1.6836055 1.7226066 1.7286586 1.7813614 1.8158845 1.8261235 1.8598662 1.9264017 1.9600797 1.9707927 1.9789272 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 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.20000 1827 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141438 -6.5141333 -6.5141123 -6.5141090 -6.5119868 -6.5119839 -6.5116680 -6.5116639 -6.5045757 -6.5045524 -6.5045328 -6.5044993 -5.7619042 -5.7619026 -3.3041257 -3.3041241 -3.2772029 -3.2772020 -3.2564881 -3.2564859 -1.5139762 -1.5138031 -1.5098138 -1.5093264 -1.5072560 -1.5071515 -1.5062789 -1.5058468 -1.5033488 -1.5029608 -1.5028505 -1.5025651 -1.5022960 -1.5020528 -1.5018347 -1.5016784 -1.4990967 -1.4986005 -1.4970459 -1.4966725 -0.2380232 -0.1637016 -0.0821073 -0.0391658 0.2629112 0.3041086 0.3620129 0.4092010 0.4311183 0.4558124 0.4740250 0.4889762 0.4983626 0.5118485 0.5232228 0.5262740 0.5432974 0.5562840 0.6603718 0.6950253 0.7322972 0.7504529 0.7684475 0.8140045 0.8379335 0.9251245 1.0362181 1.1119919 1.1370231 1.1671271 1.2116708 1.2676301 1.3472156 1.3661815 1.3810733 1.4171120 1.4945922 1.5044836 1.5234801 1.5711931 1.6016837 1.6121895 1.6262930 1.6581126 1.6927164 1.7173857 1.7471654 1.7800121 1.8063696 1.8307226 1.8923047 1.9248141 1.9707699 1.9902986 1.9957063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 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 = 0.2 K= 0.25000 0.31818 0.22222 1828 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141533 -6.5141399 -6.5141252 -6.5141210 -6.5119861 -6.5119826 -6.5116676 -6.5116626 -6.5045741 -6.5045479 -6.5045320 -6.5044981 -5.7618994 -5.7618979 -3.3042077 -3.3042069 -3.2771949 -3.2771941 -3.2564802 -3.2564797 -1.5135427 -1.5134075 -1.5100138 -1.5095465 -1.5068209 -1.5066420 -1.5062850 -1.5059876 -1.5034601 -1.5031061 -1.5029753 -1.5025948 -1.5024311 -1.5019788 -1.5017671 -1.5015127 -1.4990614 -1.4985926 -1.4970314 -1.4966346 -0.2283757 -0.1549280 -0.0732364 -0.0313297 0.2700957 0.3105313 0.3606026 0.4123539 0.4215295 0.4477225 0.4672465 0.4813368 0.4955855 0.5093979 0.5177444 0.5260317 0.5435284 0.5566802 0.6544230 0.6825354 0.7218474 0.7386156 0.7531417 0.8112636 0.8428683 0.9271051 1.0290421 1.0919667 1.1271353 1.1509563 1.1867283 1.2506686 1.3344360 1.3553037 1.3792613 1.4046337 1.4888341 1.5177970 1.5431706 1.5791476 1.6014439 1.6058435 1.6367265 1.6894116 1.6945116 1.7242457 1.7635300 1.7879172 1.7991206 1.8352801 1.9140965 1.9263695 1.9742613 1.9929662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.24444 1829 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141617 -6.5141498 -6.5141341 -6.5141329 -6.5119852 -6.5119807 -6.5116650 -6.5116643 -6.5045706 -6.5045453 -6.5045325 -6.5044976 -5.7618947 -5.7618932 -3.3042924 -3.3042911 -3.2771870 -3.2771866 -3.2564734 -3.2564724 -1.5131561 -1.5130334 -1.5101951 -1.5097824 -1.5067764 -1.5064093 -1.5058993 -1.5057941 -1.5036089 -1.5032611 -1.5031406 -1.5027316 -1.5024532 -1.5019558 -1.5015540 -1.5013205 -1.4990356 -1.4985622 -1.4969899 -1.4966599 -0.2177959 -0.1453987 -0.0635739 -0.0229261 0.2771602 0.3167565 0.3564294 0.4057396 0.4165513 0.4408399 0.4611882 0.4752033 0.4932314 0.5043574 0.5115548 0.5240875 0.5440292 0.5574997 0.6511171 0.6738752 0.7073204 0.7251073 0.7459744 0.8145355 0.8481808 0.9273809 1.0180311 1.0711785 1.1174593 1.1385316 1.1641329 1.2373837 1.3066887 1.3574723 1.3772188 1.3849915 1.4751381 1.5164677 1.5660485 1.5811593 1.5931266 1.6136853 1.6684033 1.6921068 1.7030542 1.7461726 1.7629701 1.7971221 1.8260753 1.8399540 1.9050755 1.9312305 1.9954905 1.9995655 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)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.26667 1830 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141670 -6.5141565 -6.5141445 -6.5141386 -6.5119835 -6.5119793 -6.5116643 -6.5116631 -6.5045723 -6.5045416 -6.5045318 -6.5044941 -5.7618899 -5.7618884 -3.3043770 -3.3043753 -3.2771791 -3.2771787 -3.2564664 -3.2564655 -1.5127517 -1.5126317 -1.5103742 -1.5099839 -1.5068967 -1.5065213 -1.5053286 -1.5051885 -1.5037810 -1.5034326 -1.5033111 -1.5028839 -1.5024075 -1.5019345 -1.5012972 -1.5011078 -1.4989957 -1.4985437 -1.4969744 -1.4966424 -0.2063210 -0.1351940 -0.0531869 -0.0140810 0.2832445 0.3219768 0.3493780 0.3886819 0.4177605 0.4364616 0.4557871 0.4701523 0.4910485 0.4973205 0.5052196 0.5204882 0.5446693 0.5587034 0.6496594 0.6684225 0.6954236 0.7102147 0.7443485 0.8204177 0.8532817 0.9247897 1.0049667 1.0519032 1.1053424 1.1281882 1.1467559 1.2278119 1.2802488 1.3449726 1.3692851 1.3817342 1.4610465 1.5079977 1.5581334 1.5717639 1.6107247 1.6383595 1.6815135 1.6974657 1.7234903 1.7392362 1.7942511 1.8086074 1.8429565 1.8568084 1.9081659 1.9216611 1.9983961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.28889 1831 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141771 -6.5141662 -6.5141496 -6.5141479 -6.5119826 -6.5119806 -6.5116638 -6.5116626 -6.5045720 -6.5045379 -6.5045310 -6.5044934 -5.7618852 -5.7618838 -3.3044610 -3.3044586 -3.2771715 -3.2771712 -3.2564596 -3.2564586 -1.5124170 -1.5123010 -1.5105665 -1.5102077 -1.5070549 -1.5066991 -1.5047489 -1.5045931 -1.5039335 -1.5035887 -1.5034726 -1.5030614 -1.5023499 -1.5019021 -1.5010392 -1.5008657 -1.4989576 -1.4985300 -1.4969674 -1.4966561 -0.1940013 -0.1244264 -0.0421644 -0.0049666 0.2864093 0.3239109 0.3420301 0.3721347 0.4139397 0.4364890 0.4516706 0.4654949 0.4860072 0.4918040 0.4996046 0.5157511 0.5453691 0.5598961 0.6494165 0.6647690 0.6879027 0.6988132 0.7437173 0.8273259 0.8576334 0.9182369 0.9923141 1.0355988 1.0870790 1.1221538 1.1356798 1.2184245 1.2589074 1.3207515 1.3580839 1.3892044 1.4485079 1.4976595 1.5368371 1.5740844 1.6146677 1.6615968 1.6827563 1.7128984 1.7239779 1.7755174 1.7882340 1.8454905 1.8558834 1.8653858 1.9068594 1.9434149 1.9979772 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)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.31111 1832 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141835 -6.5141779 -6.5141636 -6.5141572 -6.5119827 -6.5119806 -6.5116655 -6.5116630 -6.5045714 -6.5045367 -6.5045311 -6.5044930 -5.7618806 -5.7618792 -3.3045421 -3.3045392 -3.2771645 -3.2771637 -3.2564531 -3.2564516 -1.5121759 -1.5119697 -1.5107287 -1.5104544 -1.5072282 -1.5068809 -1.5043905 -1.5041309 -1.5039948 -1.5037311 -1.5035515 -1.5032553 -1.5023038 -1.5018694 -1.5007864 -1.5006457 -1.4989149 -1.4985126 -1.4969513 -1.4966717 -0.1809007 -0.1132492 -0.0306270 0.0041861 0.2830976 0.3193212 0.3396837 0.3583882 0.4060182 0.4389070 0.4495349 0.4608674 0.4765267 0.4904141 0.4952629 0.5106678 0.5460551 0.5606638 0.6499200 0.6617710 0.6838166 0.6931650 0.7430644 0.8339710 0.8608022 0.9077005 0.9815298 1.0232402 1.0664306 1.1160779 1.1320926 1.2032785 1.2469643 1.2961395 1.3424364 1.3990963 1.4355070 1.4906160 1.5159441 1.5757645 1.6127693 1.6651329 1.6869016 1.7170379 1.7471581 1.7817658 1.8171816 1.8490947 1.8683993 1.8974113 1.9058385 1.9751013 1.9949125 1.9966924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.33333 1833 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141926 -6.5141870 -6.5141711 -6.5141681 -6.5119867 -6.5119824 -6.5116642 -6.5116634 -6.5045717 -6.5045369 -6.5045328 -6.5044911 -5.7618762 -5.7618750 -3.3046179 -3.3046158 -3.2771573 -3.2771569 -3.2564465 -3.2564455 -1.5119322 -1.5117026 -1.5109263 -1.5106649 -1.5073876 -1.5070543 -1.5043983 -1.5041222 -1.5038878 -1.5037789 -1.5032908 -1.5031486 -1.5022696 -1.5018664 -1.5005392 -1.5004036 -1.4988666 -1.4985138 -1.4969867 -1.4967003 -0.1671083 -0.1018784 -0.0187414 0.0130727 0.2718043 0.3100683 0.3394676 0.3501344 0.3971318 0.4391977 0.4498234 0.4567307 0.4682751 0.4890196 0.4925901 0.5061789 0.5466639 0.5607565 0.6508097 0.6595132 0.6806820 0.6944547 0.7421531 0.8380884 0.8630825 0.8949932 0.9725373 1.0152423 1.0468363 1.1101645 1.1328757 1.1832236 1.2405266 1.2752627 1.3247452 1.4073568 1.4227195 1.4827067 1.5035383 1.5697770 1.6117390 1.6689011 1.6882419 1.7130236 1.7538546 1.7991806 1.8367461 1.8652829 1.8785699 1.9029909 1.9448131 1.9699603 1.9905154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.35556 1834 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142014 -6.5141975 -6.5141789 -6.5141749 -6.5119871 -6.5119825 -6.5116642 -6.5116629 -6.5045720 -6.5045366 -6.5045320 -6.5044895 -5.7618721 -5.7618711 -3.3046884 -3.3046865 -3.2771509 -3.2771503 -3.2564405 -3.2564403 -1.5118126 -1.5114648 -1.5110602 -1.5107225 -1.5075156 -1.5072145 -1.5045109 -1.5042594 -1.5040670 -1.5038821 -1.5028123 -1.5027902 -1.5022021 -1.5018581 -1.5002827 -1.5001619 -1.4988277 -1.4985380 -1.4969692 -1.4966942 -0.1527416 -0.0906225 -0.0067367 0.0213064 0.2563779 0.2964019 0.3362495 0.3481243 0.3893928 0.4367492 0.4488840 0.4540113 0.4657394 0.4865540 0.4914157 0.5031377 0.5471478 0.5600812 0.6518467 0.6583613 0.6788336 0.7002506 0.7409996 0.8358353 0.8662248 0.8828363 0.9647571 1.0111645 1.0305536 1.1056491 1.1343205 1.1634881 1.2292658 1.2637834 1.3073208 1.4014691 1.4216082 1.4686449 1.5061747 1.5545372 1.6166433 1.6711663 1.6884139 1.7109043 1.7408653 1.8202523 1.8412757 1.8782213 1.8966476 1.9278977 1.9611943 1.9719975 1.9972694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.37778 1835 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5142015 -6.5141857 -6.5141782 -6.5119864 -6.5119816 -6.5116633 -6.5116616 -6.5045724 -6.5045352 -6.5045294 -6.5044879 -5.7618684 -5.7618675 -3.3047506 -3.3047496 -3.2771451 -3.2771443 -3.2564352 -3.2564351 -1.5117738 -1.5112696 -1.5111439 -1.5106964 -1.5075739 -1.5073502 -1.5046312 -1.5043884 -1.5042082 -1.5039960 -1.5024444 -1.5023603 -1.5020389 -1.5018133 -1.5000301 -1.4998972 -1.4987800 -1.4985300 -1.4969456 -1.4967064 -0.1379630 -0.0799235 0.0050656 0.0284522 0.2407006 0.2803041 0.3291115 0.3468417 0.3851192 0.4332711 0.4455692 0.4531883 0.4688243 0.4838933 0.4903332 0.5018136 0.5474828 0.5586741 0.6529093 0.6581882 0.6786925 0.7085099 0.7398425 0.8260523 0.8702949 0.8727487 0.9583848 1.0073405 1.0220359 1.1000339 1.1349207 1.1483006 1.2115244 1.2608860 1.2917213 1.3902252 1.4182458 1.4634664 1.5134009 1.5368631 1.6234702 1.6646736 1.6952536 1.7067644 1.7293766 1.8229950 1.8439796 1.8854424 1.9235898 1.9393883 1.9746483 1.9821909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.40000 1836 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142130 -6.5142079 -6.5141890 -6.5141874 -6.5119847 -6.5119797 -6.5116630 -6.5116601 -6.5045734 -6.5045334 -6.5045270 -6.5044844 -5.7618654 -5.7618645 -3.3048062 -3.3048038 -3.2771395 -3.2771392 -3.2564306 -3.2564296 -1.5117571 -1.5113687 -1.5110145 -1.5105988 -1.5076550 -1.5075086 -1.5047349 -1.5045475 -1.5043272 -1.5040966 -1.5022977 -1.5020374 -1.5017763 -1.5017264 -1.4997711 -1.4996782 -1.4987415 -1.4984998 -1.4969131 -1.4967106 -0.1229994 -0.0704090 0.0162037 0.0341321 0.2268570 0.2642003 0.3196536 0.3411494 0.3860248 0.4295031 0.4436229 0.4538976 0.4731123 0.4815064 0.4892765 0.5015874 0.5476664 0.5566822 0.6539949 0.6585035 0.6801253 0.7179584 0.7391991 0.8121308 0.8619957 0.8747974 0.9544644 1.0006716 1.0242414 1.0898296 1.1319535 1.1430933 1.1924975 1.2600739 1.2789916 1.3830187 1.4037884 1.4710695 1.5082243 1.5338449 1.6248269 1.6592892 1.6932214 1.7059839 1.7266628 1.8141844 1.8496853 1.8876717 1.9277274 1.9518021 1.9955992 1.9978597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.42222 1837 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142192 -6.5142156 -6.5141938 -6.5141926 -6.5119857 -6.5119801 -6.5116630 -6.5116602 -6.5045724 -6.5045351 -6.5045255 -6.5044838 -5.7618627 -5.7618621 -3.3048506 -3.3048494 -3.2771355 -3.2771352 -3.2564266 -3.2564263 -1.5118029 -1.5114938 -1.5108858 -1.5105160 -1.5077374 -1.5076159 -1.5048233 -1.5046598 -1.5044075 -1.5042112 -1.5022664 -1.5019179 -1.5015579 -1.5015047 -1.4995924 -1.4994873 -1.4987068 -1.4984868 -1.4969019 -1.4967223 -0.1081699 -0.0629280 0.0259819 0.0382910 0.2158482 0.2497360 0.3098957 0.3314673 0.3906298 0.4255696 0.4438698 0.4556978 0.4756954 0.4802974 0.4888844 0.5016125 0.5477011 0.5543793 0.6550493 0.6589342 0.6828971 0.7264365 0.7406789 0.7974969 0.8510216 0.8765922 0.9538024 0.9964447 1.0305183 1.0766712 1.1238599 1.1482100 1.1741694 1.2556990 1.2725822 1.3793995 1.3883106 1.4785344 1.4953321 1.5462406 1.6142258 1.6643040 1.6750893 1.7177719 1.7272884 1.8014804 1.8570717 1.8872574 1.9181315 1.9654762 1.9856624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.44444 1838 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142231 -6.5142024 -6.5141970 -6.5119842 -6.5119787 -6.5116629 -6.5116601 -6.5045724 -6.5045370 -6.5045242 -6.5044838 -5.7618607 -5.7618603 -3.3048856 -3.3048847 -3.2771321 -3.2771318 -3.2564237 -3.2564236 -1.5118305 -1.5115697 -1.5108005 -1.5104400 -1.5078357 -1.5077010 -1.5048897 -1.5047794 -1.5045039 -1.5043366 -1.5022489 -1.5018849 -1.5013409 -1.5012890 -1.4994407 -1.4993787 -1.4986778 -1.4984747 -1.4968754 -1.4967373 -0.0939278 -0.0584976 0.0332504 0.0416167 0.2079142 0.2381257 0.3017984 0.3204573 0.3965159 0.4215704 0.4454697 0.4581899 0.4746504 0.4811422 0.4897366 0.5013742 0.5476525 0.5521399 0.6559865 0.6592802 0.6865943 0.7300209 0.7474500 0.7843801 0.8393015 0.8762916 0.9559610 0.9965545 1.0345634 1.0669569 1.1147040 1.1557439 1.1587213 1.2446661 1.2751533 1.3657000 1.3892339 1.4645336 1.5052559 1.5616113 1.5975139 1.6546677 1.6763344 1.7264143 1.7296779 1.7882404 1.8636140 1.8854154 1.9118469 1.9634161 1.9848667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.46667 1839 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142257 -6.5142037 -6.5141975 -6.5119832 -6.5119774 -6.5116623 -6.5116598 -6.5045719 -6.5045365 -6.5045224 -6.5044825 -5.7618593 -5.7618590 -3.3049084 -3.3049083 -3.2771299 -3.2771295 -3.2564218 -3.2564213 -1.5118114 -1.5116062 -1.5107318 -1.5103863 -1.5078706 -1.5077452 -1.5049302 -1.5048202 -1.5045429 -1.5043517 -1.5022262 -1.5018383 -1.5011809 -1.5011255 -1.4993368 -1.4992920 -1.4986496 -1.4984563 -1.4968535 -1.4967491 -0.0809124 -0.0580324 0.0369098 0.0450709 0.2028007 0.2302072 0.2968967 0.3103794 0.4023288 0.4175208 0.4473491 0.4609394 0.4724456 0.4816733 0.4915132 0.5007293 0.5475828 0.5503667 0.6566994 0.6594934 0.6904344 0.7299879 0.7569464 0.7744322 0.8282304 0.8749696 0.9592528 1.0008508 1.0293709 1.0676280 1.1066301 1.1421910 1.1679255 1.2322172 1.2814065 1.3507227 1.3987024 1.4458528 1.5218361 1.5761313 1.5814272 1.6350895 1.6891684 1.7221933 1.7407355 1.7765248 1.8667073 1.8835269 1.9126206 1.9485011 1.9967137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.48889 1840 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142262 -6.5142033 -6.5141972 -6.5119834 -6.5119783 -6.5116631 -6.5116598 -6.5045720 -6.5045365 -6.5045203 -6.5044825 -5.7618585 -5.7618584 -3.3049203 -3.3049198 -3.2771293 -3.2771287 -3.2564209 -3.2564203 -1.5118310 -1.5116323 -1.5106981 -1.5103669 -1.5078772 -1.5077762 -1.5049571 -1.5048296 -1.5045250 -1.5043735 -1.5022241 -1.5018487 -1.5010974 -1.5010435 -1.4992784 -1.4992463 -1.4986370 -1.4984640 -1.4968250 -1.4967638 -0.0700325 -0.0618606 0.0380846 0.0474905 0.2002531 0.2262819 0.2956695 0.3034133 0.4072829 0.4135689 0.4485748 0.4631986 0.4704820 0.4817648 0.4929680 0.5000216 0.5475520 0.5493720 0.6570866 0.6595828 0.6930713 0.7292457 0.7642599 0.7687329 0.8207099 0.8739175 0.9616132 1.0085937 1.0188306 1.0726949 1.1016981 1.1327219 1.1759612 1.2229816 1.2869136 1.3409311 1.4119649 1.4281026 1.5391295 1.5603995 1.5968696 1.6157733 1.7019276 1.7139964 1.7495811 1.7677128 1.8668969 1.8824119 1.9207682 1.9335609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 60.8780708312988 Maximum CPU time: 59.7500000000000