FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01530 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01530 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645248E-01 -0.988731E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+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 0.196253E-01 -0.297583E-01 0.111435E-01 -0.124092E-01 0 2 0 1 -0.374418E-01 0.522705E-01 0.498772E-01 -0.420774E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 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 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468531E+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 0.331956E-01 -0.641735E-01 0.215736E-01 -0.168577E-01 0 2 0 2 -0.902674E-01 0.173730E+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 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.00000 1956 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5140826 -6.5140598 -6.5140551 -6.5119918 -6.5119852 -6.5116785 -6.5116682 -6.5045840 -6.5045797 -6.5045473 -6.5044745 -5.7619341 -5.7619303 -3.3037170 -3.3037089 -3.2772406 -3.2772380 -3.2565340 -3.2565328 -1.5163981 -1.5159672 -1.5102839 -1.5100628 -1.5087703 -1.5079420 -1.5055340 -1.5050338 -1.5037381 -1.5034174 -1.5026426 -1.5020601 -1.5019852 -1.5019685 -1.5012534 -1.5010619 -1.4994360 -1.4990281 -1.4969411 -1.4964847 -0.2964954 -0.1795517 -0.0983923 -0.0793708 0.1936161 0.2306319 0.2913960 0.4566543 0.4676930 0.4968960 0.4999763 0.5003166 0.5075982 0.5130765 0.5321371 0.5339993 0.5545718 0.5688115 0.7322231 0.7907210 0.7935689 0.8598982 0.9153771 0.9515567 0.9760127 1.0158364 1.0322319 1.0598836 1.1374656 1.1550442 1.2003066 1.2216613 1.2968906 1.3937962 1.3946309 1.4150567 1.4473322 1.4482133 1.4855038 1.5039034 1.5223241 1.5680611 1.6448112 1.7269488 1.7269937 1.7633037 1.7636221 1.7741029 1.8101211 1.8587498 1.8743141 1.8955226 1.9198622 1.9591681 1.9966377 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) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.02222 1957 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140874 -6.5140612 -6.5140559 -6.5119918 -6.5119854 -6.5116785 -6.5116680 -6.5045843 -6.5045793 -6.5045462 -6.5044746 -5.7619338 -5.7619300 -3.3037229 -3.3037153 -3.2772399 -3.2772376 -3.2565335 -3.2565323 -1.5163384 -1.5159653 -1.5102640 -1.5100359 -1.5088022 -1.5079702 -1.5055500 -1.5050189 -1.5037219 -1.5034208 -1.5026370 -1.5020765 -1.5019856 -1.5019387 -1.5012712 -1.5010599 -1.4994288 -1.4990274 -1.4969275 -1.4964875 -0.2959712 -0.1790866 -0.0979182 -0.0789019 0.1941329 0.2310936 0.2917606 0.4567002 0.4675216 0.4957884 0.4993559 0.5016764 0.5074368 0.5127463 0.5322034 0.5339405 0.5543710 0.5695163 0.7320361 0.7888639 0.7912006 0.8600178 0.9147970 0.9440448 0.9712982 1.0092063 1.0340309 1.0612472 1.1427233 1.1569684 1.2013269 1.2279028 1.3013937 1.3646260 1.4097235 1.4217696 1.4306133 1.4459758 1.4971245 1.5067688 1.5288779 1.5817084 1.6451057 1.7018487 1.7325849 1.7471930 1.7660159 1.7963816 1.8103052 1.8578097 1.8700363 1.8997947 1.9170453 1.9642260 1.9804106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.04444 1958 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140877 -6.5140645 -6.5140609 -6.5119933 -6.5119864 -6.5116781 -6.5116682 -6.5045839 -6.5045799 -6.5045444 -6.5044753 -5.7619327 -5.7619292 -3.3037399 -3.3037345 -3.2772378 -3.2772363 -3.2565320 -3.2565311 -1.5162255 -1.5158285 -1.5101443 -1.5099109 -1.5088885 -1.5080577 -1.5056207 -1.5050502 -1.5036865 -1.5033847 -1.5026245 -1.5020779 -1.5020356 -1.5019147 -1.5013199 -1.5011119 -1.4994403 -1.4990086 -1.4969220 -1.4964999 -0.2943992 -0.1776932 -0.0964973 -0.0774971 0.1956819 0.2324747 0.2928469 0.4568223 0.4670001 0.4933300 0.4993333 0.5029422 0.5070356 0.5118292 0.5323594 0.5337557 0.5537475 0.5715073 0.7311812 0.7770804 0.7917895 0.8602502 0.9120088 0.9250999 0.9592531 0.9915052 1.0376132 1.0645834 1.1507646 1.1688032 1.2034274 1.2458495 1.3103547 1.3316503 1.3989641 1.4114751 1.4335811 1.4475780 1.4975794 1.5362916 1.5464929 1.6082315 1.6452510 1.6772906 1.7082041 1.7388180 1.7657405 1.8098922 1.8264609 1.8509705 1.8636053 1.9067670 1.9152916 1.9562119 1.9661418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.06667 1959 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140890 -6.5140684 -6.5140642 -6.5119934 -6.5119865 -6.5116789 -6.5116705 -6.5045846 -6.5045795 -6.5045456 -6.5044768 -5.7619311 -5.7619277 -3.3037681 -3.3037641 -3.2772354 -3.2772337 -3.2565296 -3.2565289 -1.5160676 -1.5156084 -1.5099282 -1.5097084 -1.5089768 -1.5081407 -1.5057039 -1.5051216 -1.5036431 -1.5033134 -1.5026199 -1.5021229 -1.5021064 -1.5019017 -1.5013915 -1.5012146 -1.4994474 -1.4990017 -1.4969459 -1.4965137 -0.2917813 -0.1753762 -0.0941337 -0.0751614 0.1982581 0.2347617 0.2946381 0.4569796 0.4660945 0.4904635 0.4993576 0.5032627 0.5067438 0.5105597 0.5323464 0.5334965 0.5526665 0.5744332 0.7281776 0.7620416 0.7927960 0.8603134 0.8956741 0.9091923 0.9446447 0.9668366 1.0412765 1.0686304 1.1545047 1.1937137 1.2066069 1.2708634 1.2974571 1.3127513 1.3774598 1.3978541 1.4485108 1.4590311 1.5021934 1.5654794 1.5690897 1.6269884 1.6429198 1.6714810 1.6854412 1.7196520 1.7653096 1.8092202 1.8262005 1.8607683 1.8612790 1.8970657 1.9259775 1.9366732 1.9553280 1.9969026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.08889 1960 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140961 -6.5140726 -6.5140724 -6.5119926 -6.5119832 -6.5116794 -6.5116706 -6.5045834 -6.5045789 -6.5045444 -6.5044772 -5.7619288 -5.7619255 -3.3038082 -3.3038040 -3.2772317 -3.2772303 -3.2565262 -3.2565257 -1.5158554 -1.5154104 -1.5096404 -1.5094881 -1.5090408 -1.5082671 -1.5057972 -1.5052180 -1.5035798 -1.5032549 -1.5025947 -1.5022230 -1.5021843 -1.5018443 -1.5014592 -1.5013131 -1.4994327 -1.4989851 -1.4969325 -1.4965125 -0.2881210 -0.1721439 -0.0908343 -0.0719033 0.2018531 0.2379317 0.2971056 0.4571139 0.4647205 0.4876345 0.4989265 0.5022878 0.5063895 0.5094342 0.5315027 0.5334940 0.5512044 0.5777870 0.7190689 0.7508680 0.7937968 0.8597131 0.8671648 0.8945423 0.9339919 0.9389253 1.0448320 1.0727604 1.1576376 1.2067912 1.2278306 1.2617255 1.2921477 1.3090081 1.3474539 1.4087913 1.4577944 1.4825275 1.5069984 1.5721412 1.5925560 1.6334677 1.6473880 1.6652992 1.6938452 1.6995706 1.7651280 1.8031322 1.8080655 1.8584489 1.8758710 1.8776790 1.9216159 1.9333293 1.9547837 1.9732761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.11111 1961 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5141049 -6.5140820 -6.5140778 -6.5119933 -6.5119856 -6.5116788 -6.5116707 -6.5045832 -6.5045803 -6.5045428 -6.5044789 -5.7619260 -5.7619227 -3.3038585 -3.3038535 -3.2772272 -3.2772257 -3.2565223 -3.2565216 -1.5155758 -1.5151518 -1.5093945 -1.5093063 -1.5089631 -1.5084337 -1.5058924 -1.5053205 -1.5034967 -1.5031678 -1.5025811 -1.5023415 -1.5022930 -1.5018223 -1.5015976 -1.5014576 -1.4994068 -1.4989644 -1.4969563 -1.4965433 -0.2834229 -0.1680087 -0.0866094 -0.0677373 0.2064544 0.2419496 0.3002059 0.4571492 0.4627469 0.4851836 0.4975680 0.5001497 0.5046730 0.5091528 0.5296517 0.5336168 0.5496701 0.5809540 0.7031282 0.7469750 0.7939635 0.8375501 0.8575928 0.8732202 0.9102776 0.9294205 1.0483630 1.0768791 1.1610217 1.2087290 1.2303135 1.2510554 1.2856457 1.3085611 1.3444343 1.4234456 1.4737562 1.4995788 1.5144543 1.5649672 1.5955339 1.6495517 1.6532710 1.6671681 1.6756171 1.7225131 1.7670410 1.7859717 1.8036254 1.8498529 1.8576060 1.8726731 1.9112805 1.9369495 1.9471341 1.9688493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.13333 1962 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141187 -6.5141154 -6.5140904 -6.5140810 -6.5119907 -6.5119854 -6.5116748 -6.5116696 -6.5045800 -6.5045769 -6.5045403 -6.5044798 -5.7619226 -5.7619194 -3.3039173 -3.3039116 -3.2772215 -3.2772208 -3.2565173 -3.2565159 -1.5152360 -1.5148323 -1.5094625 -1.5089194 -1.5086691 -1.5085361 -1.5060116 -1.5054050 -1.5033943 -1.5030441 -1.5025738 -1.5024506 -1.5023347 -1.5017954 -1.5016965 -1.5015565 -1.4993643 -1.4989231 -1.4969666 -1.4965162 -0.2776940 -0.1629880 -0.0814735 -0.0626815 0.2120466 0.2467663 0.3038800 0.4570085 0.4600614 0.4833230 0.4939776 0.4967055 0.5017326 0.5092768 0.5273030 0.5335402 0.5485244 0.5832084 0.6861126 0.7467509 0.7910983 0.8094861 0.8495267 0.8518176 0.8867262 0.9266829 1.0518079 1.0810249 1.1645312 1.1981061 1.2128253 1.2340774 1.2798361 1.3186476 1.3692107 1.4299536 1.4942327 1.5078678 1.5146343 1.5715445 1.5908319 1.6399922 1.6516197 1.6760308 1.6886710 1.7356461 1.7713875 1.7818975 1.8008106 1.8353342 1.8419644 1.8706038 1.9028942 1.9197830 1.9411172 1.9850651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.15556 1963 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141239 -6.5141187 -6.5140948 -6.5140905 -6.5119895 -6.5119867 -6.5116726 -6.5116692 -6.5045790 -6.5045760 -6.5045376 -6.5044810 -5.7619187 -5.7619157 -3.3039839 -3.3039783 -3.2772151 -3.2772145 -3.2565117 -3.2565104 -1.5148090 -1.5144959 -1.5096344 -1.5088381 -1.5082867 -1.5081916 -1.5061430 -1.5054774 -1.5032907 -1.5029862 -1.5026424 -1.5025761 -1.5022795 -1.5018685 -1.5017352 -1.5016864 -1.4993259 -1.4988791 -1.4969862 -1.4965597 -0.2709432 -0.1571055 -0.0754471 -0.0567635 0.2186077 0.2523122 0.3080508 0.4561308 0.4570991 0.4818364 0.4842793 0.4935915 0.4986242 0.5092645 0.5253875 0.5330188 0.5480570 0.5837021 0.6716745 0.7478465 0.7805886 0.7848799 0.8280457 0.8394749 0.8741993 0.9241045 1.0549129 1.0851040 1.1667718 1.1741151 1.2057024 1.2112624 1.2580498 1.3611224 1.3823211 1.4286764 1.4944772 1.5189286 1.5218260 1.5747514 1.6055434 1.6247823 1.6526444 1.6686733 1.7074783 1.7392771 1.7652004 1.7834098 1.8115403 1.8288837 1.8354752 1.8776378 1.8906733 1.9032037 1.9444142 1.9928638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.17778 1964 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141223 -6.5141038 -6.5141025 -6.5119893 -6.5119879 -6.5116706 -6.5116691 -6.5045770 -6.5045750 -6.5045343 -6.5044822 -5.7619145 -5.7619117 -3.3040563 -3.3040520 -3.2772085 -3.2772081 -3.2565054 -3.2565040 -1.5143960 -1.5141435 -1.5098254 -1.5090245 -1.5077861 -1.5076995 -1.5062906 -1.5056234 -1.5032104 -1.5030221 -1.5027592 -1.5026158 -1.5021533 -1.5020161 -1.5018236 -1.5016789 -1.4992867 -1.4988372 -1.4970027 -1.4965657 -0.2631825 -0.1503930 -0.0685550 -0.0500197 0.2261116 0.2584930 0.3126155 0.4521563 0.4556643 0.4686417 0.4808382 0.4905376 0.4953846 0.5088906 0.5242085 0.5317827 0.5482249 0.5815572 0.6610041 0.7486757 0.7634306 0.7636367 0.8025345 0.8344385 0.8685455 0.9206476 1.0572196 1.0886696 1.1514740 1.1665505 1.1876924 1.1945020 1.2504996 1.3756712 1.4041977 1.4232189 1.4860617 1.5162097 1.5447596 1.5797635 1.6054013 1.6311040 1.6453404 1.6792593 1.7105732 1.7302772 1.7530491 1.7780480 1.8255350 1.8317268 1.8544484 1.8737997 1.8909897 1.9016540 1.9489919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7067.865 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= 0.29167 0.04545 0.20000 1965 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141274 -6.5141131 -6.5141111 -6.5119874 -6.5119814 -6.5116684 -6.5116673 -6.5045762 -6.5045714 -6.5045271 -6.5044811 -5.7619100 -5.7619073 -3.3041348 -3.3041304 -3.2772011 -3.2772004 -3.2564986 -3.2564972 -1.5140015 -1.5137590 -1.5099894 -1.5091890 -1.5072043 -1.5071382 -1.5064340 -1.5057441 -1.5031801 -1.5030746 -1.5028647 -1.5025610 -1.5021839 -1.5019679 -1.5019619 -1.5015540 -1.4992292 -1.4987596 -1.4969731 -1.4965615 -0.2544273 -0.1428928 -0.0608318 -0.0425008 0.2345257 0.2651719 0.3174458 0.4431304 0.4491892 0.4579865 0.4788480 0.4875788 0.4916958 0.5080708 0.5232968 0.5295378 0.5488826 0.5762037 0.6540248 0.7400686 0.7436648 0.7566049 0.7764864 0.8353949 0.8641781 0.9156567 1.0580940 1.0904448 1.1358869 1.1542483 1.1639845 1.1917912 1.2521234 1.3610321 1.3968558 1.4572371 1.4761494 1.5074394 1.5657541 1.5773935 1.6001131 1.6274166 1.6627248 1.6880092 1.7060319 1.7295352 1.7362952 1.7702009 1.8218892 1.8495395 1.8631806 1.8937083 1.9003923 1.9114171 1.9558531 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.22222 1966 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141474 -6.5141337 -6.5141248 -6.5141190 -6.5119852 -6.5119809 -6.5116671 -6.5116642 -6.5045751 -6.5045686 -6.5045219 -6.5044815 -5.7619052 -5.7619028 -3.3042157 -3.3042130 -3.2771934 -3.2771924 -3.2564910 -3.2564902 -1.5135749 -1.5133654 -1.5101743 -1.5094307 -1.5067225 -1.5065657 -1.5064242 -1.5058820 -1.5032950 -1.5031429 -1.5029539 -1.5025169 -1.5023608 -1.5020847 -1.5017648 -1.5013988 -1.4991656 -1.4986969 -1.4969630 -1.4965998 -0.2446978 -0.1346610 -0.0523228 -0.0342757 0.2438075 0.2721571 0.3223738 0.4207667 0.4436060 0.4559173 0.4755406 0.4846147 0.4872268 0.5069650 0.5220809 0.5260286 0.5498608 0.5679068 0.6500417 0.7184499 0.7343906 0.7522763 0.7586458 0.8385429 0.8595721 0.9087813 1.0568674 1.0879488 1.1270176 1.1332607 1.1490581 1.1955023 1.2569936 1.3415441 1.3756519 1.4551079 1.4942002 1.5146805 1.5481788 1.5781160 1.6069336 1.6255893 1.6758341 1.6856300 1.7041451 1.7187934 1.7396076 1.7827616 1.8114395 1.8448159 1.8897176 1.9016640 1.9216837 1.9393354 1.9710238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.24444 1967 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141604 -6.5141386 -6.5141303 -6.5141289 -6.5119845 -6.5119804 -6.5116660 -6.5116632 -6.5045749 -6.5045669 -6.5045174 -6.5044809 -5.7619001 -5.7618981 -3.3042988 -3.3042968 -3.2771856 -3.2771839 -3.2564836 -3.2564830 -1.5131622 -1.5130088 -1.5103580 -1.5096570 -1.5068344 -1.5061433 -1.5058169 -1.5057849 -1.5034366 -1.5033021 -1.5030092 -1.5026169 -1.5023904 -1.5021694 -1.5015475 -1.5012386 -1.4991154 -1.4986501 -1.4969546 -1.4966103 -0.2340200 -0.1257739 -0.0430866 -0.0254390 0.2539033 0.2791605 0.3271823 0.3954708 0.4383012 0.4534970 0.4711639 0.4806460 0.4816592 0.5060772 0.5199322 0.5213497 0.5509812 0.5580400 0.6482868 0.6991176 0.7291488 0.7312709 0.7620262 0.8406310 0.8556569 0.9002550 1.0527513 1.0793399 1.1142376 1.1235543 1.1431141 1.2009188 1.2626318 1.3208660 1.3539210 1.4317428 1.5014412 1.5140124 1.5581778 1.5801239 1.5844181 1.6315881 1.6673553 1.6908360 1.7010963 1.7181532 1.7500098 1.8003169 1.8198905 1.8466920 1.8835604 1.9239205 1.9535624 1.9629027 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)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.26667 1968 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141704 -6.5141499 -6.5141375 -6.5141354 -6.5119837 -6.5119793 -6.5116664 -6.5116642 -6.5045759 -6.5045662 -6.5045128 -6.5044812 -5.7618953 -5.7618934 -3.3043831 -3.3043814 -3.2771776 -3.2771764 -3.2564763 -3.2564759 -1.5128124 -1.5126485 -1.5105272 -1.5098644 -1.5069953 -1.5062993 -1.5052157 -1.5051629 -1.5035689 -1.5034836 -1.5030787 -1.5028369 -1.5023733 -1.5021888 -1.5013254 -1.5010465 -1.4990609 -1.4986438 -1.4969563 -1.4966248 -0.2224275 -0.1163352 -0.0332025 -0.0161194 0.2647356 0.2857433 0.3315887 0.3696270 0.4326912 0.4489829 0.4657958 0.4744937 0.4757161 0.5059183 0.5142451 0.5180059 0.5481101 0.5525380 0.6480867 0.6835373 0.7133723 0.7277815 0.7656274 0.8374552 0.8550098 0.8915295 1.0428948 1.0688444 1.1040890 1.1192599 1.1455061 1.2065122 1.2673278 1.3000475 1.3357522 1.4076073 1.4834346 1.5077900 1.5571574 1.5809842 1.5848743 1.6256916 1.6515978 1.6826375 1.7129208 1.7219500 1.7661259 1.8194464 1.8376518 1.8628877 1.8739947 1.9479633 1.9654076 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)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.28889 1969 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141772 -6.5141596 -6.5141495 -6.5141483 -6.5119829 -6.5119801 -6.5116644 -6.5116624 -6.5045773 -6.5045647 -6.5045095 -6.5044810 -5.7618905 -5.7618887 -3.3044674 -3.3044649 -3.2771697 -3.2771686 -3.2564701 -3.2564689 -1.5124260 -1.5122596 -1.5106951 -1.5101492 -1.5071191 -1.5064898 -1.5046512 -1.5046066 -1.5037354 -1.5036451 -1.5032621 -1.5030581 -1.5023661 -1.5021656 -1.5010356 -1.5008110 -1.4990322 -1.4986098 -1.4969502 -1.4966357 -0.2099635 -0.1064868 -0.0227767 -0.0064936 0.2761784 0.2912013 0.3352161 0.3444449 0.4267267 0.4416005 0.4573625 0.4660723 0.4720183 0.5064505 0.5069549 0.5147599 0.5403426 0.5536730 0.6489161 0.6720369 0.6997384 0.7280061 0.7687888 0.8303716 0.8536128 0.8863543 1.0255962 1.0640408 1.0983921 1.1156834 1.1526871 1.2113597 1.2692344 1.2789732 1.3251183 1.3852864 1.4533205 1.5103495 1.5342067 1.5686755 1.5876318 1.6119315 1.6487161 1.6852954 1.7078214 1.7313377 1.8042185 1.8177365 1.8609107 1.8767205 1.8846421 1.9652425 1.9876490 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11531.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.31111 1970 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141706 -6.5141627 -6.5141579 -6.5119814 -6.5119804 -6.5116636 -6.5116631 -6.5045761 -6.5045642 -6.5045077 -6.5044802 -5.7618859 -5.7618843 -3.3045484 -3.3045460 -3.2771620 -3.2771613 -3.2564631 -3.2564626 -1.5121116 -1.5119799 -1.5108344 -1.5103931 -1.5072941 -1.5066819 -1.5043134 -1.5041247 -1.5038734 -1.5036438 -1.5034360 -1.5031938 -1.5023939 -1.5021251 -1.5007726 -1.5005727 -1.4989924 -1.4985595 -1.4969449 -1.4966345 -0.1966869 -0.0964273 -0.0119501 0.0032010 0.2878247 0.2943361 0.3213526 0.3376371 0.4206442 0.4317294 0.4452185 0.4563055 0.4712647 0.4998161 0.5072887 0.5111654 0.5345959 0.5548073 0.6503543 0.6642674 0.6899969 0.7287730 0.7705012 0.8231818 0.8464073 0.8879650 1.0063919 1.0631085 1.0940907 1.1136174 1.1620276 1.2145965 1.2571615 1.2688338 1.3230613 1.3669360 1.4235992 1.4965921 1.5264253 1.5473640 1.5817767 1.5965843 1.6342046 1.6742553 1.7381502 1.7438767 1.8074113 1.8415532 1.8606603 1.9019344 1.9165903 1.9745403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.33333 1971 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141984 -6.5141867 -6.5141708 -6.5141640 -6.5119813 -6.5119792 -6.5116669 -6.5116625 -6.5045772 -6.5045642 -6.5045037 -6.5044794 -5.7618816 -5.7618800 -3.3046253 -3.3046220 -3.2771549 -3.2771544 -3.2564567 -3.2564561 -1.5118494 -1.5117458 -1.5109244 -1.5105896 -1.5074780 -1.5069340 -1.5042571 -1.5040816 -1.5038224 -1.5034756 -1.5032970 -1.5031796 -1.5023863 -1.5020956 -1.5005308 -1.5003270 -1.4989421 -1.4985420 -1.4969347 -1.4966500 -0.1826721 -0.0864363 -0.0009123 0.0126531 0.2890051 0.3001252 0.3056010 0.3383095 0.4152225 0.4193415 0.4312172 0.4475079 0.4719712 0.4936024 0.5069255 0.5082700 0.5307480 0.5557722 0.6520430 0.6595134 0.6838118 0.7288931 0.7693787 0.8184508 0.8357959 0.8936819 0.9893982 1.0624409 1.0908836 1.1128867 1.1722429 1.2153210 1.2370331 1.2674831 1.3259080 1.3549303 1.3951620 1.4724849 1.5148797 1.5392723 1.5607848 1.5871245 1.6271659 1.6521528 1.7524430 1.7879177 1.7930079 1.8358598 1.9031766 1.9192180 1.9461231 1.9894887 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= 0.29167 0.04545 0.35556 1972 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142058 -6.5142000 -6.5141783 -6.5141698 -6.5119818 -6.5119795 -6.5116671 -6.5116647 -6.5045786 -6.5045653 -6.5045016 -6.5044801 -5.7618777 -5.7618762 -3.3046963 -3.3046927 -3.2771485 -3.2771483 -3.2564514 -3.2564504 -1.5116725 -1.5115807 -1.5109611 -1.5107568 -1.5076084 -1.5071737 -1.5043706 -1.5042565 -1.5039352 -1.5035905 -1.5028157 -1.5027482 -1.5023560 -1.5020854 -1.5002928 -1.5000752 -1.4989157 -1.4985315 -1.4969451 -1.4966696 -0.1680205 -0.0769110 0.0100765 0.0214822 0.2742530 0.2978986 0.3123948 0.3373888 0.4025006 0.4115443 0.4200942 0.4406009 0.4733321 0.4881532 0.5034553 0.5075883 0.5287686 0.5564370 0.6536393 0.6569885 0.6806966 0.7275187 0.7647518 0.8164175 0.8259737 0.9000655 0.9768605 1.0591633 1.0896975 1.1132336 1.1821820 1.2089948 1.2242404 1.2677976 1.3280630 1.3514163 1.3695087 1.4479895 1.4935189 1.5283889 1.5538991 1.5687658 1.6260135 1.6351396 1.7639544 1.7766058 1.8203871 1.8390480 1.9316424 1.9515669 1.9576236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.37778 1973 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142096 -6.5142083 -6.5141836 -6.5141762 -6.5119811 -6.5119776 -6.5116667 -6.5116642 -6.5045769 -6.5045648 -6.5044976 -6.5044790 -5.7618740 -5.7618727 -3.3047593 -3.3047559 -3.2771426 -3.2771422 -3.2564462 -3.2564446 -1.5116425 -1.5114569 -1.5109111 -1.5107881 -1.5077128 -1.5073333 -1.5044727 -1.5043552 -1.5040306 -1.5037482 -1.5024210 -1.5023478 -1.5022520 -1.5019970 -1.5000394 -1.4998262 -1.4988467 -1.4985207 -1.4969317 -1.4966822 -0.1528682 -0.0684135 0.0206761 0.0292844 0.2595943 0.2917993 0.3180639 0.3388581 0.3822461 0.4094975 0.4142488 0.4353401 0.4747987 0.4832066 0.4999653 0.5059157 0.5286582 0.5566634 0.6547695 0.6561361 0.6800871 0.7244015 0.7577773 0.8092675 0.8253135 0.9049161 0.9703551 1.0532576 1.0881283 1.1160946 1.1874042 1.1950928 1.2255260 1.2700299 1.3226048 1.3522796 1.3552450 1.4249339 1.4733756 1.5060594 1.5457644 1.5614349 1.6070118 1.6426392 1.7563971 1.7786501 1.8080253 1.8826184 1.9462308 1.9524486 1.9978911 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)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.40000 1974 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142157 -6.5142125 -6.5141903 -6.5141855 -6.5119810 -6.5119796 -6.5116666 -6.5116630 -6.5045767 -6.5045666 -6.5044963 -6.5044803 -5.7618709 -5.7618696 -3.3048144 -3.3048106 -3.2771379 -3.2771371 -3.2564418 -3.2564409 -1.5117043 -1.5114574 -1.5108324 -1.5107021 -1.5077043 -1.5074801 -1.5046063 -1.5044821 -1.5041556 -1.5039383 -1.5023267 -1.5021967 -1.5019326 -1.5018068 -1.4997768 -1.4996285 -1.4987848 -1.4985329 -1.4969313 -1.4967189 -0.1374009 -0.0617000 0.0304379 0.0357550 0.2489102 0.2843258 0.3131931 0.3479845 0.3611153 0.4075984 0.4135471 0.4314037 0.4751320 0.4794071 0.4967968 0.5033982 0.5300321 0.5562675 0.6552009 0.6565605 0.6813554 0.7199209 0.7504239 0.7980479 0.8315713 0.9069153 0.9702361 1.0472106 1.0821813 1.1236797 1.1697168 1.2009272 1.2333878 1.2729149 1.3054596 1.3500046 1.3605713 1.4046615 1.4574835 1.4836819 1.5234695 1.5623713 1.5948396 1.6539546 1.7375788 1.7921170 1.7930856 1.9146012 1.9521468 1.9632261 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.42222 1975 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142189 -6.5141971 -6.5141954 -6.5119808 -6.5119800 -6.5116672 -6.5116634 -6.5045776 -6.5045673 -6.5044944 -6.5044821 -5.7618683 -5.7618672 -3.3048596 -3.3048568 -3.2771338 -3.2771331 -3.2564382 -3.2564378 -1.5117691 -1.5115423 -1.5107451 -1.5106058 -1.5077825 -1.5076156 -1.5046886 -1.5046170 -1.5042749 -1.5041250 -1.5023001 -1.5021525 -1.5016389 -1.5015471 -1.4995862 -1.4994671 -1.4987501 -1.4985429 -1.4969114 -1.4967601 -0.1218740 -0.0576910 0.0387889 0.0408875 0.2431744 0.2769584 0.3033532 0.3397164 0.3609138 0.4066977 0.4145415 0.4285413 0.4721870 0.4787478 0.4941894 0.5006408 0.5323955 0.5550920 0.6556141 0.6572024 0.6838630 0.7147787 0.7443917 0.7861265 0.8403570 0.9058552 0.9750228 1.0431326 1.0727178 1.1354367 1.1490677 1.2099691 1.2439572 1.2716463 1.2894154 1.3503189 1.3652434 1.3899068 1.4483822 1.4634891 1.5012647 1.5486837 1.5995311 1.6666215 1.7184141 1.7772982 1.8064916 1.9139773 1.9755645 1.9803111 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.44444 1976 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142232 -6.5141997 -6.5141971 -6.5119784 -6.5119767 -6.5116662 -6.5116628 -6.5045769 -6.5045675 -6.5044911 -6.5044791 -5.7618661 -5.7618654 -3.3048938 -3.3048915 -3.2771301 -3.2771296 -3.2564352 -3.2564345 -1.5117368 -1.5116066 -1.5106388 -1.5105066 -1.5078111 -1.5077093 -1.5047089 -1.5046921 -1.5043337 -1.5042208 -1.5022558 -1.5021079 -1.5013809 -1.5013163 -1.4994246 -1.4993363 -1.4986974 -1.4985523 -1.4968824 -1.4967260 -0.1066413 -0.0572672 0.0443975 0.0456992 0.2423606 0.2713827 0.2926098 0.3201086 0.3737708 0.4069418 0.4147127 0.4259721 0.4692810 0.4782856 0.4925416 0.4980839 0.5354000 0.5530670 0.6561388 0.6576964 0.6870628 0.7095324 0.7410997 0.7742037 0.8505230 0.9019770 0.9825971 1.0403765 1.0645355 1.1285089 1.1500110 1.2196944 1.2468819 1.2668530 1.2850637 1.3443351 1.3658137 1.3876052 1.4406806 1.4536942 1.4799326 1.5295958 1.6116821 1.6800136 1.6997431 1.7612319 1.8215776 1.9010423 1.9924586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.46667 1977 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142270 -6.5142020 -6.5141995 -6.5119798 -6.5119735 -6.5116650 -6.5116624 -6.5045733 -6.5045686 -6.5044896 -6.5044784 -5.7618647 -5.7618642 -3.3049171 -3.3049154 -3.2771278 -3.2771274 -3.2564330 -3.2564323 -1.5117405 -1.5116821 -1.5105732 -1.5104453 -1.5078357 -1.5077632 -1.5047458 -1.5046828 -1.5043711 -1.5042855 -1.5022269 -1.5020964 -1.5011993 -1.5011611 -1.4992967 -1.4992482 -1.4986471 -1.4985676 -1.4968126 -1.4967802 -0.0921927 -0.0609123 0.0474400 0.0498330 0.2452495 0.2689877 0.2831783 0.3028887 0.3859818 0.4076980 0.4137542 0.4221891 0.4686669 0.4765112 0.4921435 0.4959139 0.5387784 0.5502901 0.6566135 0.6580115 0.6905729 0.7044938 0.7414325 0.7629919 0.8611791 0.8956416 0.9913993 1.0339146 1.0652657 1.1088660 1.1665801 1.2204327 1.2417012 1.2711163 1.2869973 1.3324794 1.3636712 1.3961373 1.4285245 1.4585113 1.4621631 1.5103651 1.6259166 1.6806365 1.6951425 1.7454118 1.8372689 1.8856143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.48889 1978 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142274 -6.5142018 -6.5142008 -6.5119766 -6.5119733 -6.5116634 -6.5116627 -6.5045731 -6.5045680 -6.5044856 -6.5044785 -5.7618638 -5.7618637 -3.3049282 -3.3049278 -3.2771264 -3.2771262 -3.2564316 -3.2564311 -1.5117371 -1.5116878 -1.5105379 -1.5104119 -1.5078232 -1.5078001 -1.5047330 -1.5046827 -1.5043593 -1.5043251 -1.5022090 -1.5020882 -1.5011010 -1.5010877 -1.4992239 -1.4991942 -1.4986163 -1.4985864 -1.4967812 -1.4967341 -0.0791907 -0.0684521 0.0491869 0.0517848 0.2487956 0.2700331 0.2772297 0.2907148 0.3955894 0.4076960 0.4127535 0.4177405 0.4703324 0.4737751 0.4927349 0.4942088 0.5421014 0.5472350 0.6568974 0.6581591 0.6940133 0.7001873 0.7453562 0.7534705 0.8704754 0.8884879 0.9992639 1.0256026 1.0749700 1.0912261 1.1844530 1.2040880 1.2509296 1.2648622 1.2986673 1.3184818 1.3639755 1.4025314 1.4261502 1.4426196 1.4733996 1.4930040 1.6396714 1.6654357 1.7078165 1.7314878 1.8532776 1.8695331 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)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.00000 1979 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140854 -6.5140604 -6.5140542 -6.5119923 -6.5119855 -6.5116806 -6.5116705 -6.5045886 -6.5045785 -6.5045497 -6.5044764 -5.7619341 -5.7619304 -3.3037169 -3.3037088 -3.2772406 -3.2772385 -3.2565341 -3.2565333 -1.5163800 -1.5159955 -1.5102945 -1.5100745 -1.5087777 -1.5079655 -1.5055337 -1.5050195 -1.5037708 -1.5034195 -1.5026713 -1.5020517 -1.5019977 -1.5019732 -1.5012687 -1.5010854 -1.4994171 -1.4990896 -1.4969745 -1.4964906 -0.2950081 -0.1795969 -0.1075393 -0.0746597 0.1938309 0.2389392 0.2936510 0.4490787 0.4705133 0.4959453 0.5015340 0.5015930 0.5064324 0.5138653 0.5307606 0.5343839 0.5534588 0.5663068 0.7385965 0.7870388 0.7954125 0.8392385 0.9157556 0.9518685 0.9704709 1.0171552 1.0274130 1.0834383 1.1361666 1.1472018 1.2106295 1.2289183 1.2993963 1.3881240 1.3985196 1.4166913 1.4243414 1.4504501 1.4947947 1.5258841 1.5268428 1.5745290 1.6493742 1.7101201 1.7153146 1.7376054 1.7824520 1.7848566 1.7991494 1.8587901 1.8892481 1.8898048 1.9269355 1.9308683 1.9811469 1.9987352 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.02222 1980 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140877 -6.5140618 -6.5140558 -6.5119935 -6.5119837 -6.5116808 -6.5116718 -6.5045889 -6.5045788 -6.5045486 -6.5044770 -5.7619338 -5.7619302 -3.3037229 -3.3037160 -3.2772399 -3.2772383 -3.2565336 -3.2565327 -1.5163422 -1.5159707 -1.5102554 -1.5099960 -1.5087957 -1.5080051 -1.5055928 -1.5050427 -1.5037638 -1.5034125 -1.5026586 -1.5020665 -1.5020027 -1.5019306 -1.5012765 -1.5010994 -1.4994383 -1.4990836 -1.4969581 -1.4965042 -0.2944842 -0.1791333 -0.1070519 -0.0742007 0.1943485 0.2393930 0.2940106 0.4491883 0.4701615 0.4958352 0.4996893 0.5031025 0.5064620 0.5135097 0.5308637 0.5343244 0.5533289 0.5669345 0.7384004 0.7867826 0.7914569 0.8394033 0.9151269 0.9446759 0.9652633 1.0106664 1.0293848 1.0846412 1.1394336 1.1511666 1.2146928 1.2321748 1.3040858 1.3649660 1.4061891 1.4193661 1.4265154 1.4385925 1.5037651 1.5199453 1.5423708 1.5858265 1.6488525 1.6880586 1.7290507 1.7380768 1.7603123 1.7959669 1.8069669 1.8509316 1.8892953 1.8946642 1.9193524 1.9444227 1.9674275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.04444 1981 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140879 -6.5140651 -6.5140591 -6.5119929 -6.5119840 -6.5116781 -6.5116719 -6.5045872 -6.5045793 -6.5045455 -6.5044777 -5.7619327 -5.7619292 -3.3037400 -3.3037338 -3.2772384 -3.2772362 -3.2565321 -3.2565310 -1.5162400 -1.5158406 -1.5101326 -1.5099128 -1.5088561 -1.5080535 -1.5056297 -1.5050614 -1.5037290 -1.5033461 -1.5026601 -1.5020706 -1.5020362 -1.5019274 -1.5013276 -1.5011326 -1.4994249 -1.4990496 -1.4969451 -1.4965216 -0.2929133 -0.1777438 -0.1055904 -0.0728256 0.1958997 0.2407501 0.2950830 0.4495085 0.4691352 0.4947625 0.4986854 0.5034155 0.5069645 0.5125480 0.5311164 0.5341236 0.5528575 0.5687387 0.7374334 0.7784144 0.7887444 0.8397935 0.9117688 0.9265197 0.9525463 0.9933110 1.0332757 1.0875646 1.1430669 1.1674763 1.2208450 1.2461627 1.3139085 1.3333214 1.3958130 1.4117146 1.4293862 1.4369241 1.5128472 1.5406969 1.5563148 1.6106073 1.6454805 1.6704875 1.7221875 1.7363052 1.7409459 1.7975186 1.8209615 1.8400983 1.8881012 1.8978970 1.9174860 1.9528237 1.9617509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.06667 1982 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5140895 -6.5140684 -6.5140635 -6.5119930 -6.5119820 -6.5116780 -6.5116727 -6.5045869 -6.5045777 -6.5045439 -6.5044786 -5.7619311 -5.7619277 -3.3037687 -3.3037637 -3.2772356 -3.2772337 -3.2565296 -3.2565287 -1.5160620 -1.5156448 -1.5099366 -1.5097082 -1.5089443 -1.5081212 -1.5056876 -1.5051262 -1.5036702 -1.5032720 -1.5026516 -1.5021103 -1.5021020 -1.5019031 -1.5013734 -1.5011983 -1.4994235 -1.4990219 -1.4969430 -1.4965138 -0.2902972 -0.1754335 -0.1031589 -0.0705395 0.1984795 0.2429958 0.2968505 0.4500063 0.4674936 0.4923539 0.4989338 0.5023522 0.5079294 0.5111449 0.5313235 0.5337526 0.5519282 0.5714494 0.7337954 0.7642516 0.7895069 0.8402277 0.8954012 0.9094608 0.9387013 0.9689907 1.0370473 1.0911504 1.1455331 1.1939569 1.2247975 1.2704594 1.2974451 1.3215255 1.3757385 1.3955158 1.4339533 1.4565415 1.5238517 1.5643146 1.5682183 1.6283354 1.6462583 1.6727978 1.6988710 1.7196256 1.7386030 1.7961482 1.8074444 1.8600951 1.8774379 1.8862639 1.9310876 1.9442368 1.9653500 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= 0.29167 0.09091 0.08889 1983 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140957 -6.5140743 -6.5140729 -6.5119935 -6.5119861 -6.5116761 -6.5116697 -6.5045832 -6.5045791 -6.5045430 -6.5044798 -5.7619287 -5.7619255 -3.3038084 -3.3038040 -3.2772314 -3.2772299 -3.2565261 -3.2565257 -1.5158374 -1.5153958 -1.5096428 -1.5094901 -1.5090576 -1.5083008 -1.5057709 -1.5052072 -1.5035975 -1.5031788 -1.5026272 -1.5021893 -1.5021762 -1.5018787 -1.5014630 -1.5013450 -1.4994088 -1.4990016 -1.4969736 -1.4965340 -0.2866394 -0.1722103 -0.0997638 -0.0673525 0.2020786 0.2461055 0.2992820 0.4506287 0.4652869 0.4895380 0.4993161 0.5004315 0.5085621 0.5095869 0.5309701 0.5333845 0.5505725 0.5746097 0.7229005 0.7549086 0.7903853 0.8404274 0.8675452 0.8911144 0.9307975 0.9412305 1.0403123 1.0948804 1.1479462 1.2205000 1.2323281 1.2662680 1.2923843 1.3143373 1.3503537 1.3988578 1.4452567 1.4821482 1.5258447 1.5607845 1.5956577 1.6374622 1.6566963 1.6716257 1.6923734 1.7027638 1.7404760 1.7855299 1.7989620 1.8499617 1.8808006 1.8844061 1.9335015 1.9390700 1.9635347 1.9874630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.11111 1984 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5141021 -6.5140809 -6.5140761 -6.5119924 -6.5119877 -6.5116750 -6.5116710 -6.5045822 -6.5045780 -6.5045420 -6.5044806 -5.7619259 -5.7619228 -3.3038580 -3.3038534 -3.2772271 -3.2772260 -3.2565221 -3.2565211 -1.5155612 -1.5151276 -1.5093573 -1.5092824 -1.5089811 -1.5084203 -1.5058752 -1.5052946 -1.5035128 -1.5031016 -1.5026051 -1.5022797 -1.5022562 -1.5018661 -1.5015803 -1.5014421 -1.4993739 -1.4989802 -1.4969908 -1.4965444 -0.2819448 -0.1680870 -0.0954144 -0.0632774 0.2066846 0.2500413 0.3023319 0.4512982 0.4625551 0.4867532 0.4973149 0.4994691 0.5068457 0.5094061 0.5294477 0.5333233 0.5490796 0.5776329 0.7055923 0.7522931 0.7903677 0.8368194 0.8416173 0.8674721 0.9112894 0.9287905 1.0431237 1.0985378 1.1503728 1.2210395 1.2377328 1.2579950 1.2884394 1.3093518 1.3474247 1.4094150 1.4668198 1.5038411 1.5160589 1.5611176 1.6087432 1.6474569 1.6581427 1.6681207 1.6744734 1.7191676 1.7492409 1.7793429 1.7947392 1.8263554 1.8736404 1.8843202 1.9337236 1.9394591 1.9631075 1.9688314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.13333 1985 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141160 -6.5140902 -6.5140823 -6.5119920 -6.5119889 -6.5116749 -6.5116706 -6.5045815 -6.5045780 -6.5045414 -6.5044819 -5.7619225 -5.7619195 -3.3039171 -3.3039120 -3.2772215 -3.2772207 -3.2565174 -3.2565162 -1.5152379 -1.5148403 -1.5094746 -1.5089306 -1.5086745 -1.5085590 -1.5059995 -1.5053979 -1.5034149 -1.5030359 -1.5026139 -1.5024442 -1.5023140 -1.5018301 -1.5017405 -1.5015603 -1.4993452 -1.4989553 -1.4969918 -1.4965853 -0.2762201 -0.1630807 -0.0901245 -0.0583348 0.2122796 0.2547486 0.3059388 0.4518828 0.4593635 0.4840989 0.4926655 0.4984649 0.5033957 0.5094116 0.5272889 0.5332502 0.5479276 0.5798400 0.6879296 0.7523700 0.7870737 0.8104273 0.8382489 0.8440435 0.8842283 0.9271734 1.0454455 1.1017823 1.1523996 1.2015900 1.2292742 1.2425746 1.2850250 1.3193429 1.3682905 1.4193263 1.4883302 1.5019956 1.5174409 1.5774078 1.6014275 1.6383044 1.6476909 1.6723320 1.6879109 1.7257217 1.7638044 1.7788608 1.7989801 1.8110873 1.8632956 1.8741713 1.9297786 1.9373667 1.9470494 1.9802089 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.15556 1986 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141156 -6.5140945 -6.5140891 -6.5119894 -6.5119851 -6.5116727 -6.5116700 -6.5045781 -6.5045769 -6.5045382 -6.5044820 -5.7619187 -5.7619158 -3.3039831 -3.3039782 -3.2772150 -3.2772144 -3.2565116 -3.2565104 -1.5147802 -1.5144989 -1.5095979 -1.5088299 -1.5082978 -1.5081877 -1.5061180 -1.5054839 -1.5033071 -1.5029646 -1.5026540 -1.5025487 -1.5022606 -1.5018625 -1.5017597 -1.5016763 -1.4993055 -1.4989031 -1.4969869 -1.4965680 -0.2694744 -0.1572151 -0.0839114 -0.0525517 0.2188417 0.2601530 0.3100194 0.4519577 0.4560455 0.4811187 0.4841821 0.4962714 0.4994188 0.5092001 0.5256082 0.5327644 0.5474177 0.5804529 0.6730887 0.7527541 0.7762861 0.7864549 0.8238749 0.8327541 0.8649221 0.9255003 1.0470458 1.1037527 1.1528735 1.1806331 1.2165283 1.2190168 1.2708399 1.3597725 1.3780691 1.4289924 1.4769542 1.5198198 1.5232497 1.5899911 1.5984081 1.6264021 1.6395591 1.6754680 1.7020684 1.7298548 1.7628787 1.7750053 1.8079324 1.8268717 1.8463631 1.8790360 1.9127880 1.9282040 1.9503692 1.9894814 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.17778 1987 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141244 -6.5141041 -6.5141016 -6.5119889 -6.5119870 -6.5116723 -6.5116698 -6.5045783 -6.5045760 -6.5045348 -6.5044824 -5.7619145 -5.7619117 -3.3040567 -3.3040520 -3.2772084 -3.2772076 -3.2565054 -3.2565045 -1.5144122 -1.5141441 -1.5097978 -1.5090211 -1.5077949 -1.5076715 -1.5062800 -1.5056531 -1.5032463 -1.5029965 -1.5027744 -1.5025943 -1.5021659 -1.5020427 -1.5018551 -1.5016817 -1.4992709 -1.4988686 -1.4970023 -1.4965794 -0.2617199 -0.1505221 -0.0768001 -0.0459665 0.2263416 0.2661448 0.3144649 0.4494698 0.4542441 0.4687856 0.4790406 0.4931102 0.4963145 0.5086624 0.5246448 0.5315365 0.5475398 0.5786823 0.6621139 0.7493330 0.7594914 0.7683634 0.8016978 0.8288508 0.8569309 0.9228273 1.0474598 1.1026919 1.1497617 1.1664482 1.1923771 1.2009181 1.2693560 1.3652981 1.4081691 1.4308715 1.4652563 1.5183247 1.5383566 1.5852785 1.6014171 1.6293832 1.6444338 1.6839151 1.7015957 1.7311337 1.7434675 1.7849032 1.8107073 1.8356352 1.8653207 1.8850394 1.8973717 1.9248722 1.9554711 1.9990563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.20000 1988 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141409 -6.5141268 -6.5141152 -6.5141126 -6.5119882 -6.5119843 -6.5116693 -6.5116689 -6.5045774 -6.5045736 -6.5045288 -6.5044828 -5.7619099 -5.7619074 -3.3041343 -3.3041310 -3.2772012 -3.2772005 -3.2564981 -3.2564980 -1.5140095 -1.5137825 -1.5099891 -1.5092289 -1.5072326 -1.5071377 -1.5064398 -1.5057757 -1.5032413 -1.5030495 -1.5028788 -1.5025846 -1.5021872 -1.5020128 -1.5019702 -1.5015949 -1.4992223 -1.4987804 -1.4969967 -1.4965829 -0.2529722 -0.1430434 -0.0688213 -0.0386302 0.2347431 0.2725713 0.3191356 0.4416977 0.4504571 0.4559521 0.4753383 0.4896277 0.4934758 0.5076419 0.5238287 0.5292819 0.5481401 0.5740264 0.6548736 0.7376681 0.7385445 0.7649170 0.7768341 0.8292626 0.8544409 0.9184616 1.0461109 1.0970885 1.1435974 1.1580989 1.1651360 1.1921256 1.2735016 1.3497110 1.4137828 1.4559733 1.4561315 1.5062204 1.5378647 1.5880750 1.6066248 1.6339767 1.6568132 1.6884796 1.7048949 1.7273713 1.7364717 1.7760949 1.8145080 1.8558587 1.8681341 1.8955568 1.9107189 1.9233675 1.9641245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.22222 1989 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141481 -6.5141344 -6.5141246 -6.5141190 -6.5119864 -6.5119834 -6.5116678 -6.5116657 -6.5045744 -6.5045691 -6.5045244 -6.5044821 -5.7619051 -5.7619028 -3.3042153 -3.3042133 -3.2771934 -3.2771924 -3.2564910 -3.2564903 -1.5135848 -1.5133884 -1.5101657 -1.5094409 -1.5067583 -1.5065621 -1.5064203 -1.5058763 -1.5033414 -1.5031231 -1.5029110 -1.5025430 -1.5024204 -1.5020635 -1.5018002 -1.5014533 -1.4991648 -1.4986858 -1.4969780 -1.4965802 -0.2432515 -0.1348353 -0.0600170 -0.0306131 0.2439975 0.2792021 0.3238544 0.4216212 0.4432785 0.4549995 0.4705453 0.4856709 0.4901358 0.5062612 0.5224596 0.5258811 0.5490543 0.5667608 0.6506914 0.7162125 0.7288451 0.7526948 0.7666894 0.8310208 0.8541681 0.9118621 1.0427342 1.0878696 1.1319029 1.1419461 1.1570187 1.1904967 1.2795960 1.3304992 1.3952174 1.4445285 1.4777490 1.5058592 1.5249431 1.5959910 1.6081134 1.6359086 1.6678555 1.6865827 1.7074440 1.7315930 1.7368774 1.7769441 1.8230984 1.8393937 1.8947475 1.9066141 1.9149530 1.9465272 1.9836679 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.24444 1990 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141616 -6.5141414 -6.5141313 -6.5141302 -6.5119861 -6.5119818 -6.5116669 -6.5116662 -6.5045764 -6.5045674 -6.5045202 -6.5044831 -5.7619003 -5.7618981 -3.3042997 -3.3042972 -3.2771857 -3.2771843 -3.2564846 -3.2564832 -1.5131679 -1.5130407 -1.5103617 -1.5096795 -1.5068380 -1.5061906 -1.5058450 -1.5057807 -1.5034852 -1.5033489 -1.5029876 -1.5026517 -1.5024863 -1.5021224 -1.5015733 -1.5012991 -1.4991197 -1.4986394 -1.4969738 -1.4966332 -0.2325843 -0.1259735 -0.0504425 -0.0220108 0.2540349 0.2856827 0.3283870 0.3970567 0.4379290 0.4538857 0.4647815 0.4807921 0.4852858 0.5051183 0.5193795 0.5220338 0.5500288 0.5582349 0.6487833 0.6975161 0.7232724 0.7314227 0.7689821 0.8317959 0.8559358 0.9028742 1.0378772 1.0752273 1.1151462 1.1290759 1.1611507 1.1920327 1.2858520 1.3112360 1.3742702 1.4260044 1.4771121 1.4825453 1.5546697 1.5873976 1.6026035 1.6423922 1.6575860 1.6971465 1.7158494 1.7195037 1.7567871 1.7906190 1.8247856 1.8420117 1.8844447 1.9211884 1.9530417 1.9638745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11433.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.26667 1991 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141490 -6.5141362 -6.5141340 -6.5119829 -6.5119785 -6.5116655 -6.5116641 -6.5045756 -6.5045621 -6.5045149 -6.5044803 -5.7618952 -5.7618934 -3.3043833 -3.3043809 -3.2771775 -3.2771760 -3.2564765 -3.2564757 -1.5127872 -1.5126487 -1.5105099 -1.5098649 -1.5069872 -1.5063144 -1.5052128 -1.5051441 -1.5036211 -1.5034836 -1.5030467 -1.5027570 -1.5024430 -1.5020981 -1.5013104 -1.5010549 -1.4990635 -1.4986162 -1.4969530 -1.4966075 -0.2210044 -0.1165608 -0.0401710 -0.0129531 0.2647398 0.2914442 0.3324432 0.3719133 0.4326703 0.4495287 0.4595404 0.4746763 0.4785161 0.5048133 0.5136426 0.5187773 0.5486514 0.5524407 0.6484711 0.6825897 0.7134275 0.7215457 0.7707970 0.8307838 0.8593618 0.8922856 1.0320710 1.0587828 1.1041242 1.1202867 1.1680818 1.1943450 1.2898538 1.2939932 1.3558975 1.4040742 1.4507856 1.4816996 1.5491461 1.5933629 1.6016378 1.6390683 1.6466220 1.6935023 1.7202381 1.7352022 1.7734507 1.7999239 1.8331679 1.8629483 1.8723576 1.9425736 1.9717991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.28889 1992 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141748 -6.5141609 -6.5141499 -6.5141452 -6.5119821 -6.5119788 -6.5116655 -6.5116642 -6.5045759 -6.5045621 -6.5045121 -6.5044809 -5.7618904 -5.7618888 -3.3044665 -3.3044653 -3.2771698 -3.2771684 -3.2564695 -3.2564691 -1.5124564 -1.5122583 -1.5106679 -1.5101474 -1.5071207 -1.5065124 -1.5046496 -1.5046156 -1.5037646 -1.5036579 -1.5032460 -1.5029748 -1.5024398 -1.5020943 -1.5010663 -1.5008074 -1.4990214 -1.4986001 -1.4969476 -1.4966218 -0.2085553 -0.1067382 -0.0293020 -0.0036188 0.2758324 0.2955284 0.3356475 0.3478847 0.4273574 0.4402230 0.4544943 0.4667952 0.4722682 0.5052455 0.5069409 0.5152458 0.5423006 0.5530255 0.6491966 0.6716154 0.6998032 0.7217352 0.7712848 0.8288598 0.8607955 0.8837189 1.0226486 1.0450013 1.0981009 1.1139149 1.1762817 1.1964465 1.2766470 1.2907935 1.3448358 1.3828670 1.4215962 1.4840632 1.5277178 1.5772261 1.5952270 1.6329932 1.6546153 1.6943705 1.7234420 1.7420344 1.7974068 1.8034781 1.8499173 1.8735308 1.8878515 1.9642783 1.9913669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.31111 1993 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141886 -6.5141722 -6.5141616 -6.5141578 -6.5119801 -6.5119787 -6.5116652 -6.5116639 -6.5045753 -6.5045622 -6.5045090 -6.5044796 -5.7618859 -5.7618843 -3.3045484 -3.3045458 -3.2771621 -3.2771610 -3.2564626 -3.2564623 -1.5121514 -1.5119800 -1.5108126 -1.5103676 -1.5073001 -1.5067018 -1.5043421 -1.5040992 -1.5039064 -1.5036353 -1.5034261 -1.5031695 -1.5024050 -1.5020686 -1.5008122 -1.5005704 -1.4989774 -1.4985468 -1.4969330 -1.4966145 -0.1952970 -0.0967010 -0.0179685 0.0057542 0.2857162 0.2969940 0.3272253 0.3376467 0.4221490 0.4277436 0.4462076 0.4572135 0.4699443 0.5004380 0.5060187 0.5114372 0.5370667 0.5540496 0.6505318 0.6642189 0.6901703 0.7229310 0.7698891 0.8272239 0.8532715 0.8842555 1.0071524 1.0400315 1.0931011 1.1101297 1.1845801 1.1984354 1.2595979 1.2866852 1.3419879 1.3655461 1.3941411 1.4790884 1.5144118 1.5521500 1.5793197 1.6219105 1.6474465 1.7038627 1.7370769 1.7511918 1.7881975 1.8312881 1.8575448 1.9038664 1.9129786 1.9766368 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)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.33333 1994 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141869 -6.5141715 -6.5141646 -6.5119835 -6.5119778 -6.5116671 -6.5116638 -6.5045769 -6.5045607 -6.5045059 -6.5044791 -5.7618816 -5.7618801 -3.3046255 -3.3046221 -3.2771550 -3.2771543 -3.2564563 -3.2564559 -1.5119014 -1.5117296 -1.5109278 -1.5106104 -1.5074758 -1.5069474 -1.5042752 -1.5040776 -1.5038224 -1.5035057 -1.5033258 -1.5031265 -1.5023767 -1.5020602 -1.5005544 -1.5003219 -1.4989204 -1.4985364 -1.4969513 -1.4966354 -0.1813048 -0.0867248 -0.0063490 0.0148518 0.2830591 0.3030892 0.3136277 0.3378399 0.4123193 0.4184723 0.4354495 0.4483068 0.4702227 0.4947611 0.5058758 0.5081819 0.5332534 0.5549458 0.6520864 0.6597426 0.6842346 0.7238416 0.7667216 0.8258823 0.8409876 0.8904801 0.9914433 1.0394518 1.0875235 1.1088629 1.1902887 1.2022633 1.2410606 1.2827430 1.3374460 1.3566049 1.3724099 1.4618094 1.5151295 1.5271910 1.5581615 1.6014233 1.6502542 1.6825399 1.7561593 1.7732555 1.7882813 1.8278276 1.9006947 1.9199635 1.9441678 1.9915083 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)) : 0.070 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= 0.29167 0.09091 0.35556 1995 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142059 -6.5142023 -6.5141747 -6.5141722 -6.5119825 -6.5119778 -6.5116670 -6.5116658 -6.5045770 -6.5045618 -6.5045023 -6.5044783 -5.7618775 -5.7618762 -3.3046960 -3.3046929 -3.2771486 -3.2771477 -3.2564504 -3.2564503 -1.5117329 -1.5115472 -1.5109887 -1.5107434 -1.5076111 -1.5071977 -1.5043824 -1.5042421 -1.5038959 -1.5036638 -1.5027980 -1.5027667 -1.5023278 -1.5020358 -1.5003071 -1.5000827 -1.4988638 -1.4985244 -1.4969535 -1.4966517 -0.1666814 -0.0771988 0.0053114 0.0232892 0.2692349 0.3051452 0.3135537 0.3363388 0.3957357 0.4153531 0.4256053 0.4412440 0.4714936 0.4897764 0.5029113 0.5071413 0.5309099 0.5555746 0.6534797 0.6574952 0.6814548 0.7234380 0.7624871 0.8204452 0.8331770 0.8973803 0.9795925 1.0391361 1.0832263 1.1085036 1.1915619 1.2060948 1.2256800 1.2807072 1.3223368 1.3507902 1.3678029 1.4415044 1.5020211 1.5220956 1.5371918 1.5778216 1.6571927 1.6600999 1.7510830 1.7728001 1.8140255 1.8417455 1.9284140 1.9495443 1.9594377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.37778 1996 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142120 -6.5142082 -6.5141846 -6.5141820 -6.5119821 -6.5119775 -6.5116685 -6.5116661 -6.5045781 -6.5045627 -6.5045002 -6.5044803 -5.7618740 -5.7618728 -3.3047588 -3.3047569 -3.2771426 -3.2771424 -3.2564454 -3.2564452 -1.5116960 -1.5114209 -1.5109962 -1.5107765 -1.5077180 -1.5073533 -1.5044937 -1.5044086 -1.5040675 -1.5038215 -1.5024498 -1.5023939 -1.5022197 -1.5019719 -1.5000702 -1.4998284 -1.4988225 -1.4985143 -1.4969326 -1.4967103 -0.1515649 -0.0686706 0.0166861 0.0306509 0.2550961 0.2968969 0.3185348 0.3375433 0.3775493 0.4125449 0.4205634 0.4359992 0.4728818 0.4852902 0.4994510 0.5057872 0.5301833 0.5557963 0.6543903 0.6569346 0.6811943 0.7213123 0.7577380 0.8088146 0.8333157 0.9028013 0.9734618 1.0367435 1.0828520 1.1073485 1.1887549 1.1959916 1.2290534 1.2788260 1.3031278 1.3485574 1.3712327 1.4239640 1.4809863 1.5102307 1.5356166 1.5543564 1.6352767 1.6686389 1.7319342 1.7846280 1.8092097 1.8826515 1.9434924 1.9535549 1.9986934 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)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.40000 1997 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142164 -6.5142113 -6.5141882 -6.5141854 -6.5119796 -6.5119768 -6.5116673 -6.5116634 -6.5045780 -6.5045623 -6.5044957 -6.5044787 -5.7618708 -5.7618696 -3.3048140 -3.3048106 -3.2771374 -3.2771372 -3.2564415 -3.2564404 -1.5117168 -1.5113994 -1.5108925 -1.5106798 -1.5077032 -1.5074788 -1.5045792 -1.5045136 -1.5041278 -1.5039539 -1.5023592 -1.5021389 -1.5019147 -1.5017833 -1.4997908 -1.4996270 -1.4987799 -1.4985046 -1.4969128 -1.4966766 -0.1361442 -0.0618790 0.0273483 0.0366069 0.2441101 0.2881882 0.3120826 0.3465668 0.3591296 0.4097823 0.4201321 0.4326518 0.4734351 0.4815655 0.4963519 0.5035726 0.5309460 0.5554668 0.6549454 0.6573470 0.6827814 0.7179497 0.7525995 0.7965830 0.8363960 0.9055224 0.9732867 1.0329383 1.0852487 1.1060256 1.1703493 1.1957713 1.2405666 1.2685194 1.2931713 1.3506780 1.3710568 1.4124003 1.4650198 1.4897406 1.5289786 1.5475137 1.6128017 1.6799964 1.7116613 1.7951309 1.8034223 1.9120901 1.9551520 1.9616170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 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)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.42222 1998 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142176 -6.5141944 -6.5141904 -6.5119794 -6.5119789 -6.5116670 -6.5116637 -6.5045777 -6.5045634 -6.5044939 -6.5044786 -5.7618683 -5.7618672 -3.3048595 -3.3048560 -3.2771336 -3.2771331 -3.2564380 -3.2564368 -1.5117713 -1.5115083 -1.5107918 -1.5105889 -1.5077790 -1.5076012 -1.5046618 -1.5046145 -1.5042355 -1.5040844 -1.5023242 -1.5020820 -1.5016051 -1.5015284 -1.4996058 -1.4994599 -1.4987350 -1.4985071 -1.4969092 -1.4967015 -0.1206790 -0.0577270 0.0367716 0.0410723 0.2374151 0.2802381 0.3010306 0.3387271 0.3604057 0.4085227 0.4199974 0.4316466 0.4718865 0.4795213 0.4939096 0.5009742 0.5328099 0.5544429 0.6555062 0.6579719 0.6855430 0.7142361 0.7474976 0.7847278 0.8415915 0.9051648 0.9774008 1.0306418 1.0838837 1.1101095 1.1489987 1.1994560 1.2466279 1.2578387 1.2919578 1.3524365 1.3679031 1.4057318 1.4550536 1.4739250 1.5067691 1.5559633 1.5937100 1.6906254 1.6930401 1.7880214 1.8140797 1.9145005 1.9694173 1.9835272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.44444 1999 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142226 -6.5141998 -6.5141955 -6.5119800 -6.5119746 -6.5116648 -6.5116611 -6.5045760 -6.5045640 -6.5044945 -6.5044778 -5.7618661 -5.7618654 -3.3048936 -3.3048913 -3.2771300 -3.2771295 -3.2564350 -3.2564342 -1.5117319 -1.5115890 -1.5106931 -1.5104505 -1.5077938 -1.5076772 -1.5047321 -1.5046485 -1.5043350 -1.5042168 -1.5022857 -1.5020421 -1.5013728 -1.5012939 -1.4994014 -1.4993302 -1.4986879 -1.4985348 -1.4968372 -1.4967615 -0.1055298 -0.0570947 0.0441591 0.0444822 0.2350129 0.2743603 0.2896627 0.3212254 0.3724634 0.4083636 0.4186233 0.4319130 0.4694135 0.4783102 0.4925072 0.4984783 0.5353820 0.5526864 0.6560920 0.6585252 0.6888820 0.7107313 0.7437417 0.7733263 0.8485966 0.9019098 0.9832970 1.0318997 1.0779673 1.1211326 1.1280928 1.1998413 1.2358393 1.2695524 1.2890784 1.3515310 1.3649397 1.4039764 1.4420519 1.4735144 1.4852031 1.5535793 1.5878744 1.6718376 1.7050881 1.7762660 1.8288565 1.9041642 1.9841241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.46667 2000 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142262 -6.5142023 -6.5141994 -6.5119796 -6.5119744 -6.5116644 -6.5116622 -6.5045752 -6.5045638 -6.5044928 -6.5044774 -5.7618647 -5.7618642 -3.3049169 -3.3049156 -3.2771278 -3.2771274 -3.2564327 -3.2564323 -1.5117632 -1.5116576 -1.5106264 -1.5103963 -1.5078446 -1.5077665 -1.5047352 -1.5047095 -1.5043793 -1.5042998 -1.5022603 -1.5020332 -1.5012008 -1.5011442 -1.4992973 -1.4992500 -1.4986489 -1.4985395 -1.4968145 -1.4967822 -0.0911965 -0.0604933 0.0464049 0.0497096 0.2358233 0.2706127 0.2814344 0.3057886 0.3834427 0.4081994 0.4171373 0.4310546 0.4685569 0.4764011 0.4922760 0.4963369 0.5382761 0.5503543 0.6565676 0.6589265 0.6922662 0.7074797 0.7428704 0.7628266 0.8564076 0.8965506 0.9889052 1.0356582 1.0736901 1.1085681 1.1359236 1.1886513 1.2377891 1.2744085 1.2895558 1.3467437 1.3636060 1.4095622 1.4283323 1.4649163 1.4844674 1.5377210 1.5972068 1.6536568 1.7179168 1.7637861 1.8441165 1.8903481 1.9978979 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.48889 2001 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142279 -6.5142028 -6.5142021 -6.5119787 -6.5119740 -6.5116655 -6.5116625 -6.5045750 -6.5045641 -6.5044939 -6.5044772 -5.7618639 -5.7618638 -3.3049289 -3.3049280 -3.2771268 -3.2771264 -3.2564321 -3.2564314 -1.5117755 -1.5116730 -1.5105988 -1.5103692 -1.5078919 -1.5078094 -1.5047557 -1.5047370 -1.5044159 -1.5043455 -1.5022442 -1.5020256 -1.5011143 -1.5010715 -1.4992444 -1.4992184 -1.4986211 -1.4985611 -1.4968251 -1.4967969 -0.0783578 -0.0677861 0.0475712 0.0524075 0.2376049 0.2673440 0.2801466 0.2947678 0.3910713 0.4071088 0.4166617 0.4292580 0.4696928 0.4740224 0.4928460 0.4947256 0.5407697 0.5481322 0.6568322 0.6591348 0.6949008 0.7048942 0.7452374 0.7544660 0.8625905 0.8915235 0.9925245 1.0381678 1.0760205 1.0927829 1.1523426 1.1716940 1.2472383 1.2650075 1.2991420 1.3378879 1.3670538 1.4111300 1.4282863 1.4474175 1.4990517 1.5201504 1.6087563 1.6390037 1.7291225 1.7526669 1.8596490 1.8752644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.00000 2002 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140894 -6.5140609 -6.5140528 -6.5119950 -6.5119841 -6.5116822 -6.5116710 -6.5045886 -6.5045832 -6.5045486 -6.5044809 -5.7619341 -5.7619305 -3.3037171 -3.3037092 -3.2772407 -3.2772388 -3.2565347 -3.2565334 -1.5163612 -1.5160551 -1.5103179 -1.5100825 -1.5087599 -1.5079906 -1.5055252 -1.5050410 -1.5037732 -1.5034130 -1.5027285 -1.5020386 -1.5020319 -1.5018719 -1.5013014 -1.5011107 -1.4994138 -1.4990507 -1.4970364 -1.4965553 -0.2925355 -0.1800744 -0.1169317 -0.0720526 0.1961458 0.2501320 0.2976674 0.4406568 0.4716253 0.4950404 0.5030108 0.5034779 0.5050062 0.5147012 0.5286590 0.5347866 0.5514377 0.5629429 0.7481435 0.7808367 0.7984722 0.8154040 0.9119738 0.9509576 0.9641389 1.0181001 1.0239941 1.1102670 1.1358849 1.1447644 1.2107420 1.2450924 1.3039157 1.3793219 1.4009684 1.4048707 1.4297886 1.4539024 1.5077024 1.5317878 1.5413271 1.5852188 1.6558668 1.6947050 1.7003142 1.7131154 1.7820384 1.7995367 1.8051947 1.8405007 1.8754848 1.9084383 1.9116770 1.9305992 1.9637410 1.9957295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 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= 0.29167 0.13636 0.02222 2003 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140846 -6.5140634 -6.5140548 -6.5119955 -6.5119841 -6.5116790 -6.5116717 -6.5045872 -6.5045822 -6.5045489 -6.5044824 -5.7619336 -5.7619303 -3.3037224 -3.3037159 -3.2772400 -3.2772386 -3.2565341 -3.2565331 -1.5163292 -1.5159336 -1.5102538 -1.5100285 -1.5087702 -1.5080249 -1.5055826 -1.5050416 -1.5037568 -1.5033667 -1.5027276 -1.5020162 -1.5019952 -1.5019485 -1.5012850 -1.5011315 -1.4994307 -1.4990515 -1.4970302 -1.4965627 -0.2920122 -0.1796124 -0.1164331 -0.0715992 0.1966618 0.2505766 0.2980174 0.4408052 0.4711107 0.4954015 0.5007660 0.5040385 0.5060494 0.5143195 0.5288289 0.5347158 0.5514509 0.5634154 0.7479414 0.7806595 0.7944423 0.8156046 0.9113969 0.9445602 0.9579086 1.0117255 1.0260081 1.1113987 1.1380663 1.1500781 1.2167259 1.2463671 1.3088212 1.3640744 1.4001775 1.4052974 1.4323059 1.4482751 1.5086253 1.5320174 1.5565448 1.5930012 1.6518742 1.6808623 1.7044913 1.7224768 1.7768035 1.7866314 1.8115810 1.8327118 1.8858044 1.9052313 1.9112384 1.9347552 1.9615429 1.9987084 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.04444 2004 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140883 -6.5140650 -6.5140582 -6.5119950 -6.5119806 -6.5116783 -6.5116714 -6.5045852 -6.5045795 -6.5045475 -6.5044816 -5.7619326 -5.7619294 -3.3037398 -3.3037336 -3.2772383 -3.2772368 -3.2565322 -3.2565315 -1.5162264 -1.5158456 -1.5101226 -1.5099428 -1.5088223 -1.5080510 -1.5056201 -1.5050782 -1.5037266 -1.5033219 -1.5026874 -1.5020419 -1.5020181 -1.5019527 -1.5013017 -1.5011621 -1.4994222 -1.4990295 -1.4970226 -1.4965184 -0.2904431 -0.1782281 -0.1149382 -0.0702404 0.1982077 0.2519053 0.2990633 0.4412454 0.4696599 0.4960856 0.4982124 0.5031380 0.5078730 0.5133125 0.5292661 0.5344691 0.5513178 0.5648462 0.7468122 0.7776834 0.7865019 0.8161056 0.9081099 0.9276332 0.9435249 0.9946460 1.0299683 1.1139487 1.1409873 1.1676770 1.2308593 1.2522100 1.3199819 1.3354899 1.3948412 1.3977917 1.4316294 1.4426155 1.5199834 1.5491165 1.5659786 1.6141609 1.6436954 1.6744119 1.7054839 1.7246169 1.7516559 1.7862858 1.8032472 1.8336534 1.8816162 1.9071098 1.9145128 1.9475324 1.9643628 1.9944704 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= 0.29167 0.13636 0.06667 2005 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140915 -6.5140682 -6.5140670 -6.5119951 -6.5119853 -6.5116764 -6.5116703 -6.5045842 -6.5045798 -6.5045458 -6.5044818 -5.7619310 -5.7619278 -3.3037691 -3.3037634 -3.2772357 -3.2772339 -3.2565299 -3.2565290 -1.5160626 -1.5156564 -1.5099389 -1.5097767 -1.5089429 -1.5081852 -1.5056368 -1.5051328 -1.5036653 -1.5032502 -1.5026925 -1.5020997 -1.5020621 -1.5019537 -1.5013950 -1.5012302 -1.4994044 -1.4989966 -1.4970433 -1.4965268 -0.2878302 -0.1759263 -0.1124502 -0.0679825 0.2007773 0.2541026 0.3007844 0.4419483 0.4674737 0.4942112 0.4983128 0.5015294 0.5093282 0.5119402 0.5297750 0.5339807 0.5507361 0.5671455 0.7419229 0.7671850 0.7847979 0.8167950 0.8938051 0.9080667 0.9298780 0.9706021 1.0337466 1.1168459 1.1434779 1.1945449 1.2407344 1.2702612 1.3013790 1.3319061 1.3747337 1.3874990 1.4317485 1.4553610 1.5380402 1.5597878 1.5708943 1.6309086 1.6523253 1.6777599 1.7075545 1.7086639 1.7269593 1.7805496 1.7924263 1.8452116 1.8649524 1.9031329 1.9319860 1.9495333 1.9726757 1.9980357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.29167 0.13636 0.08889 2006 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140949 -6.5140722 -6.5140695 -6.5119942 -6.5119872 -6.5116756 -6.5116694 -6.5045821 -6.5045780 -6.5045436 -6.5044818 -5.7619287 -5.7619255 -3.3038082 -3.3038033 -3.2772318 -3.2772304 -3.2565265 -3.2565248 -1.5158340 -1.5153980 -1.5096320 -1.5095043 -1.5090363 -1.5082866 -1.5057541 -1.5051934 -1.5035859 -1.5031843 -1.5026728 -1.5021391 -1.5021277 -1.5019575 -1.5014883 -1.5012987 -1.4993843 -1.4989779 -1.4969915 -1.4965240 -0.2841767 -0.1727150 -0.1089751 -0.0648340 0.2043616 0.2571411 0.3031467 0.4428664 0.4647332 0.4910290 0.4988600 0.4999760 0.5097084 0.5108748 0.5299706 0.5332756 0.5496211 0.5699640 0.7281540 0.7610777 0.7851209 0.8175174 0.8676296 0.8857873 0.9243735 0.9429031 1.0368778 1.1196635 1.1455205 1.2242353 1.2453281 1.2736927 1.2924253 1.3222517 1.3552839 1.3881013 1.4402276 1.4805421 1.5299453 1.5607358 1.5965417 1.6396627 1.6615977 1.6852556 1.6882842 1.7098914 1.7160660 1.7721008 1.7904441 1.8233289 1.8841986 1.8951790 1.9389912 1.9459990 1.9738564 1.9996748 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)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.11111 2007 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5141017 -6.5140819 -6.5140764 -6.5119953 -6.5119891 -6.5116760 -6.5116695 -6.5045816 -6.5045780 -6.5045448 -6.5044839 -5.7619259 -5.7619228 -3.3038579 -3.3038535 -3.2772272 -3.2772260 -3.2565225 -3.2565211 -1.5155493 -1.5151413 -1.5093483 -1.5092825 -1.5089974 -1.5084556 -1.5058513 -1.5053129 -1.5035087 -1.5031250 -1.5026629 -1.5022800 -1.5022039 -1.5019289 -1.5016124 -1.5014684 -1.4993674 -1.4989552 -1.4970088 -1.4965903 -0.2794877 -0.1686068 -0.1045220 -0.0608103 0.2089451 0.2609796 0.3060993 0.4439262 0.4615605 0.4877301 0.4958908 0.5006962 0.5081663 0.5106353 0.5290760 0.5328017 0.5482465 0.5727571 0.7091603 0.7600819 0.7846587 0.8177515 0.8397912 0.8603356 0.9118790 0.9247160 1.0393815 1.1220224 1.1467392 1.2277174 1.2523812 1.2659568 1.2933128 1.3089968 1.3542838 1.3977049 1.4612707 1.4977579 1.5158614 1.5671751 1.6141474 1.6416558 1.6523871 1.6758280 1.6838281 1.7098582 1.7357945 1.7790456 1.7867845 1.8011531 1.8800992 1.9024402 1.9410732 1.9479935 1.9680678 1.9833540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.29167 0.13636 0.13333 2008 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141189 -6.5141145 -6.5140872 -6.5140817 -6.5119940 -6.5119890 -6.5116739 -6.5116683 -6.5045803 -6.5045767 -6.5045406 -6.5044837 -5.7619224 -5.7619196 -3.3039166 -3.3039120 -3.2772210 -3.2772204 -3.2565174 -3.2565160 -1.5152122 -1.5148321 -1.5094475 -1.5089127 -1.5086917 -1.5085361 -1.5059597 -1.5054067 -1.5034043 -1.5030480 -1.5026412 -1.5024165 -1.5022498 -1.5018820 -1.5017581 -1.5015700 -1.4993358 -1.4989079 -1.4969943 -1.4965861 -0.2737701 -0.1636185 -0.0991022 -0.0559309 0.2145092 0.2655588 0.3095731 0.4450137 0.4580705 0.4843473 0.4913310 0.5007113 0.5053208 0.5098198 0.5272879 0.5326816 0.5470873 0.5748901 0.6906745 0.7604768 0.7805648 0.8102535 0.8209528 0.8364086 0.8836681 0.9239170 1.0411971 1.1230134 1.1463983 1.2092471 1.2458920 1.2515744 1.2904884 1.3212416 1.3706719 1.4101819 1.4742909 1.4979876 1.5234983 1.5803569 1.6049357 1.6322457 1.6408498 1.6786946 1.6907115 1.7126605 1.7531189 1.7729984 1.7906853 1.8074747 1.8746053 1.8922948 1.9443906 1.9525915 1.9618735 1.9743764 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= 0.29167 0.13636 0.15556 2009 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141169 -6.5140946 -6.5140905 -6.5119921 -6.5119883 -6.5116727 -6.5116700 -6.5045790 -6.5045764 -6.5045394 -6.5044840 -5.7619186 -5.7619159 -3.3039830 -3.3039786 -3.2772151 -3.2772144 -3.2565118 -3.2565107 -1.5147774 -1.5145101 -1.5095966 -1.5088677 -1.5083088 -1.5082045 -1.5060983 -1.5055014 -1.5033063 -1.5030061 -1.5026713 -1.5025300 -1.5022436 -1.5019067 -1.5018198 -1.5016950 -1.4992959 -1.4988786 -1.4969976 -1.4966038 -0.2670332 -0.1577738 -0.0927321 -0.0502246 0.2210276 0.2707931 0.3134738 0.4458458 0.4544580 0.4801681 0.4841876 0.4995251 0.5005118 0.5091221 0.5259793 0.5322645 0.5464853 0.5756640 0.6752619 0.7593760 0.7693046 0.7890291 0.8179652 0.8186360 0.8597529 0.9234376 1.0420256 1.1204781 1.1438240 1.1941485 1.2250879 1.2298889 1.2840358 1.3600696 1.3771712 1.4242801 1.4653537 1.5163870 1.5248256 1.5883543 1.5931655 1.6296611 1.6327308 1.6870346 1.6896640 1.7180156 1.7596429 1.7741580 1.7856190 1.8425239 1.8692876 1.8832712 1.9329601 1.9471957 1.9601042 1.9841626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.17778 2010 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141304 -6.5141225 -6.5141035 -6.5141001 -6.5119895 -6.5119831 -6.5116706 -6.5116687 -6.5045783 -6.5045716 -6.5045346 -6.5044837 -5.7619144 -5.7619118 -3.3040559 -3.3040520 -3.2772079 -3.2772074 -3.2565048 -3.2565043 -1.5144065 -1.5141447 -1.5097441 -1.5090155 -1.5077886 -1.5076859 -1.5062514 -1.5056580 -1.5032496 -1.5029864 -1.5027518 -1.5025927 -1.5021494 -1.5020196 -1.5018369 -1.5017136 -1.4992509 -1.4988025 -1.4969783 -1.4965780 -0.2592893 -0.1511040 -0.0854329 -0.0437297 0.2284657 0.2765607 0.3176778 0.4452545 0.4515903 0.4691508 0.4781312 0.4947711 0.4982923 0.5084225 0.5253381 0.5310791 0.5464963 0.5744089 0.6638274 0.7481140 0.7553036 0.7748486 0.7997347 0.8180083 0.8470218 0.9221529 1.0413007 1.1121626 1.1396551 1.1867787 1.1965365 1.2117228 1.2865457 1.3617784 1.4079895 1.4299981 1.4595316 1.5154992 1.5229129 1.5770386 1.6112974 1.6270460 1.6382102 1.6933018 1.6944557 1.7137681 1.7482098 1.7880462 1.7969329 1.8517305 1.8787270 1.8929183 1.9179352 1.9351680 1.9676694 1.9971960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.20000 2011 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141405 -6.5141311 -6.5141152 -6.5141130 -6.5119880 -6.5119855 -6.5116696 -6.5116682 -6.5045783 -6.5045726 -6.5045302 -6.5044837 -5.7619099 -5.7619075 -3.3041342 -3.3041314 -3.2772008 -3.2772000 -3.2564983 -3.2564979 -1.5140163 -1.5137871 -1.5099625 -1.5092494 -1.5072585 -1.5071432 -1.5064171 -1.5057895 -1.5032848 -1.5030161 -1.5028582 -1.5026204 -1.5022965 -1.5020205 -1.5019642 -1.5016133 -1.4992093 -1.4987568 -1.4969847 -1.4965956 -0.2505542 -0.1436507 -0.0772338 -0.0364991 0.2367770 0.2826797 0.3220244 0.4396639 0.4509495 0.4531729 0.4732458 0.4900932 0.4962785 0.5071596 0.5246044 0.5288647 0.5470032 0.5707239 0.6562131 0.7311043 0.7370173 0.7715350 0.7780485 0.8194654 0.8445607 0.9193327 1.0382770 1.1001428 1.1336695 1.1671879 1.1859699 1.1989207 1.2923358 1.3455748 1.4222398 1.4459736 1.4539305 1.4992163 1.5123211 1.5898977 1.6131430 1.6319367 1.6490445 1.6970259 1.7038018 1.7194625 1.7366581 1.7910250 1.8034932 1.8623039 1.8864615 1.8980782 1.9206343 1.9317079 1.9785770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.22222 2012 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141352 -6.5141246 -6.5141211 -6.5119875 -6.5119845 -6.5116690 -6.5116678 -6.5045794 -6.5045701 -6.5045272 -6.5044834 -5.7619051 -5.7619029 -3.3042158 -3.3042132 -3.2771929 -3.2771922 -3.2564919 -3.2564909 -1.5135798 -1.5134038 -1.5101479 -1.5094656 -1.5067760 -1.5065603 -1.5063923 -1.5059068 -1.5033981 -1.5031704 -1.5028912 -1.5026429 -1.5024449 -1.5020665 -1.5018206 -1.5014789 -1.4991797 -1.4987254 -1.4969776 -1.4966009 -0.2408487 -0.1354692 -0.0681715 -0.0286037 0.2458949 0.2888742 0.3263086 0.4228101 0.4430778 0.4518608 0.4672104 0.4855558 0.4934865 0.5053041 0.5227266 0.5258634 0.5478249 0.5649148 0.6517397 0.7123128 0.7240767 0.7523409 0.7744009 0.8219903 0.8468387 0.9142548 1.0326580 1.0878062 1.1251036 1.1409505 1.1860771 1.1941106 1.2990931 1.3272314 1.4142494 1.4314494 1.4654617 1.4757476 1.5225068 1.5941020 1.6091831 1.6451437 1.6567501 1.7055122 1.7093423 1.7237214 1.7468985 1.7796370 1.8135191 1.8633494 1.8885582 1.9059396 1.9180066 1.9581210 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.24444 2013 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141585 -6.5141409 -6.5141305 -6.5141281 -6.5119849 -6.5119826 -6.5116671 -6.5116661 -6.5045767 -6.5045671 -6.5045221 -6.5044836 -5.7619002 -5.7618982 -3.3042991 -3.3042974 -3.2771854 -3.2771843 -3.2564843 -3.2564837 -1.5131609 -1.5130217 -1.5103144 -1.5096693 -1.5068084 -1.5062153 -1.5058543 -1.5057626 -1.5035372 -1.5033211 -1.5029252 -1.5026439 -1.5025431 -1.5020984 -1.5015927 -1.5013015 -1.4991171 -1.4986746 -1.4969763 -1.4965860 -0.2301991 -0.1266341 -0.0582956 -0.0201404 0.2557112 0.2946998 0.3302733 0.3995755 0.4375545 0.4526908 0.4594343 0.4805612 0.4886872 0.5036777 0.5185333 0.5229211 0.5486974 0.5582166 0.6495931 0.6949860 0.7171094 0.7311870 0.7746358 0.8248607 0.8515957 0.9063414 1.0253686 1.0746374 1.1143490 1.1212709 1.1838160 1.1975566 1.3038020 1.3117733 1.3963817 1.4175166 1.4469977 1.4593485 1.5443218 1.5875823 1.6134874 1.6409798 1.6685107 1.7086609 1.7197685 1.7351845 1.7603423 1.7754825 1.8328609 1.8500791 1.8734949 1.9176083 1.9544014 1.9747701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.26667 2014 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141712 -6.5141505 -6.5141362 -6.5141345 -6.5119830 -6.5119788 -6.5116677 -6.5116648 -6.5045741 -6.5045643 -6.5045170 -6.5044829 -5.7618952 -5.7618934 -3.3043835 -3.3043814 -3.2771775 -3.2771760 -3.2564766 -3.2564760 -1.5127915 -1.5126770 -1.5104847 -1.5098776 -1.5069837 -1.5063420 -1.5052208 -1.5051431 -1.5036672 -1.5034948 -1.5030359 -1.5027831 -1.5025035 -1.5020489 -1.5013444 -1.5011027 -1.4990391 -1.4986607 -1.4969694 -1.4965945 -0.2186405 -0.1172471 -0.0476727 -0.0112405 0.2660118 0.2994121 0.3336152 0.3755909 0.4326541 0.4495022 0.4531505 0.4747333 0.4811431 0.5030950 0.5127120 0.5196738 0.5486518 0.5528543 0.6490952 0.6811199 0.7130264 0.7146717 0.7737388 0.8279082 0.8579531 0.8954746 1.0180525 1.0581291 1.1036573 1.1102458 1.1808276 1.2044796 1.2934072 1.3112189 1.3787001 1.3991315 1.4177462 1.4575598 1.5312851 1.5926568 1.6216307 1.6369697 1.6681781 1.7126489 1.7284704 1.7405707 1.7776533 1.7908202 1.8342564 1.8513867 1.8704053 1.9382580 1.9800665 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.28889 2015 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141744 -6.5141621 -6.5141499 -6.5141450 -6.5119821 -6.5119777 -6.5116671 -6.5116645 -6.5045750 -6.5045624 -6.5045135 -6.5044833 -5.7618905 -5.7618888 -3.3044678 -3.3044650 -3.2771697 -3.2771683 -3.2564698 -3.2564691 -1.5124637 -1.5122832 -1.5106484 -1.5100953 -1.5071181 -1.5065287 -1.5046846 -1.5046188 -1.5038063 -1.5036309 -1.5032552 -1.5029984 -1.5024687 -1.5020432 -1.5010831 -1.5008358 -1.4989891 -1.4986434 -1.4969521 -1.4966434 -0.2062171 -0.1074456 -0.0363921 -0.0020845 0.2761809 0.3018618 0.3359931 0.3532822 0.4277202 0.4376947 0.4519456 0.4678324 0.4727040 0.5033005 0.5065931 0.5158272 0.5449667 0.5521556 0.6496579 0.6709558 0.6997508 0.7142277 0.7712543 0.8311449 0.8647715 0.8826431 1.0114213 1.0399983 1.0978444 1.1019311 1.1777809 1.2128320 1.2800230 1.3093479 1.3673975 1.3790563 1.3912846 1.4573366 1.5119400 1.5726390 1.6124518 1.6542452 1.6776588 1.6987254 1.7342322 1.7616840 1.7794316 1.8041586 1.8354861 1.8679378 1.8872087 1.9667229 1.9931587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.31111 2016 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141882 -6.5141737 -6.5141625 -6.5141588 -6.5119835 -6.5119786 -6.5116664 -6.5116633 -6.5045755 -6.5045589 -6.5045111 -6.5044823 -5.7618859 -5.7618843 -3.3045486 -3.3045462 -3.2771623 -3.2771612 -3.2564627 -3.2564625 -1.5121621 -1.5119792 -1.5108128 -1.5104072 -1.5073007 -1.5067269 -1.5043665 -1.5040963 -1.5039436 -1.5036302 -1.5034505 -1.5031519 -1.5024240 -1.5020201 -1.5008188 -1.5005728 -1.4989474 -1.4985847 -1.4969481 -1.4966468 -0.1929898 -0.0974211 -0.0245749 0.0070873 0.2832427 0.3020458 0.3344309 0.3379656 0.4198079 0.4273761 0.4470957 0.4587852 0.4683293 0.5004338 0.5042901 0.5116822 0.5407780 0.5529251 0.6508213 0.6641397 0.6903831 0.7155834 0.7674024 0.8343226 0.8626483 0.8776410 1.0036794 1.0258669 1.0913026 1.0983504 1.1751757 1.2217601 1.2649072 1.3023598 1.3531526 1.3625426 1.3780804 1.4526434 1.4994254 1.5480396 1.5942015 1.6498338 1.6695007 1.7301954 1.7354068 1.7586620 1.7739182 1.8165792 1.8539957 1.9004546 1.9110761 1.9834387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.33333 2017 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141869 -6.5141714 -6.5141644 -6.5119826 -6.5119778 -6.5116670 -6.5116633 -6.5045761 -6.5045580 -6.5045076 -6.5044808 -5.7618815 -5.7618801 -3.3046254 -3.3046222 -3.2771550 -3.2771540 -3.2564563 -3.2564560 -1.5119147 -1.5117105 -1.5109227 -1.5105902 -1.5074531 -1.5069649 -1.5042984 -1.5040932 -1.5038340 -1.5035539 -1.5033327 -1.5030933 -1.5023692 -1.5019949 -1.5005620 -1.5003234 -1.4988955 -1.4985659 -1.4969476 -1.4966448 -0.1790359 -0.0874401 -0.0123842 0.0159590 0.2782021 0.3066915 0.3228907 0.3370004 0.4052102 0.4233519 0.4388779 0.4496800 0.4680308 0.4954291 0.5042854 0.5080091 0.5373086 0.5537169 0.6521704 0.6600839 0.6848741 0.7172393 0.7629809 0.8362144 0.8483219 0.8848604 0.9928223 1.0198691 1.0820496 1.0997013 1.1733161 1.2299184 1.2468354 1.2938954 1.3295537 1.3525914 1.3805044 1.4412146 1.4976918 1.5232278 1.5727118 1.6283267 1.6730514 1.7146538 1.7432591 1.7664292 1.7914158 1.8163240 1.8957212 1.9184873 1.9457799 1.9941948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.35556 2018 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5141960 -6.5141789 -6.5141747 -6.5119834 -6.5119786 -6.5116677 -6.5116645 -6.5045777 -6.5045580 -6.5045050 -6.5044818 -5.7618775 -5.7618763 -3.3046960 -3.3046935 -3.2771486 -3.2771478 -3.2564508 -3.2564503 -1.5117585 -1.5115071 -1.5110089 -1.5107415 -1.5076009 -1.5071747 -1.5044065 -1.5042684 -1.5039168 -1.5037239 -1.5028292 -1.5027940 -1.5023383 -1.5019830 -1.5003020 -1.5000708 -1.4988585 -1.4985613 -1.4969444 -1.4966815 -0.1644606 -0.0778796 -0.0000471 0.0241378 0.2645475 0.3086699 0.3200908 0.3347098 0.3889285 0.4210400 0.4310034 0.4423044 0.4693251 0.4909559 0.5020110 0.5064111 0.5347202 0.5542991 0.6533286 0.6581900 0.6825972 0.7180932 0.7590136 0.8279772 0.8418814 0.8926078 0.9829448 1.0186554 1.0737352 1.1024175 1.1720131 1.2213788 1.2420596 1.2818993 1.3118561 1.3465007 1.3849552 1.4304096 1.4963255 1.5056562 1.5505553 1.6036014 1.6811643 1.6923800 1.7245237 1.7793622 1.8064774 1.8426750 1.9222298 1.9501602 1.9622479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.37778 2019 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142110 -6.5142108 -6.5141848 -6.5141820 -6.5119821 -6.5119775 -6.5116662 -6.5116650 -6.5045777 -6.5045590 -6.5045022 -6.5044789 -5.7618739 -5.7618727 -3.3047591 -3.3047569 -3.2771425 -3.2771419 -3.2564455 -3.2564451 -1.5117234 -1.5113443 -1.5110513 -1.5107458 -1.5076675 -1.5073747 -1.5045098 -1.5044217 -1.5040670 -1.5039074 -1.5024792 -1.5024042 -1.5021691 -1.5019181 -1.5000515 -1.4998294 -1.4987940 -1.4985492 -1.4969344 -1.4966540 -0.1494052 -0.0692666 0.0121270 0.0311971 0.2504083 0.2997637 0.3206467 0.3372100 0.3724228 0.4174502 0.4279195 0.4371017 0.4709495 0.4868730 0.4987045 0.5054231 0.5332639 0.5545428 0.6541403 0.6578436 0.6828387 0.7175164 0.7560977 0.8124396 0.8420970 0.8988399 0.9776152 1.0183687 1.0691747 1.1046800 1.1711459 1.1986478 1.2493470 1.2632732 1.3048757 1.3432172 1.3852431 1.4278595 1.4761094 1.5109846 1.5303518 1.5788965 1.6682539 1.6904846 1.7050379 1.7885475 1.8095055 1.8816369 1.9409066 1.9554955 1.9988494 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)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.40000 2020 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142119 -6.5141902 -6.5141867 -6.5119794 -6.5119773 -6.5116655 -6.5116629 -6.5045753 -6.5045585 -6.5044995 -6.5044772 -5.7618707 -5.7618697 -3.3048136 -3.3048110 -3.2771373 -3.2771367 -3.2564407 -3.2564400 -1.5117337 -1.5113750 -1.5109773 -1.5106162 -1.5077436 -1.5074869 -1.5046049 -1.5045209 -1.5041751 -1.5039753 -1.5023771 -1.5021199 -1.5018918 -1.5017449 -1.4997823 -1.4996178 -1.4987417 -1.4985234 -1.4968636 -1.4967067 -0.1340643 -0.0623110 0.0237194 0.0367831 0.2388828 0.2895602 0.3112552 0.3464185 0.3572467 0.4139307 0.4270589 0.4354855 0.4720348 0.4831511 0.4957815 0.5037140 0.5331038 0.5543160 0.6548181 0.6582697 0.6848616 0.7158120 0.7537641 0.7974482 0.8424556 0.9024768 0.9772377 1.0180653 1.0704013 1.1047676 1.1691679 1.1770976 1.2403895 1.2595448 1.3017478 1.3416215 1.3839331 1.4302494 1.4595352 1.5056438 1.5262969 1.5551082 1.6441497 1.6826385 1.7033716 1.7919381 1.8165282 1.9080082 1.9546819 1.9650810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.42222 2021 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142170 -6.5141929 -6.5141898 -6.5119768 -6.5119762 -6.5116637 -6.5116612 -6.5045734 -6.5045570 -6.5044956 -6.5044752 -5.7618680 -5.7618672 -3.3048582 -3.3048559 -3.2771328 -3.2771320 -3.2564366 -3.2564356 -1.5117635 -1.5114366 -1.5108401 -1.5105155 -1.5077520 -1.5075893 -1.5046439 -1.5045714 -1.5042257 -1.5040834 -1.5023080 -1.5020106 -1.5015888 -1.5014839 -1.4995790 -1.4994464 -1.4986722 -1.4985051 -1.4968384 -1.4967067 -0.1187048 -0.0578913 0.0341807 0.0407936 0.2311348 0.2799856 0.2994540 0.3372051 0.3618709 0.4120687 0.4247069 0.4378485 0.4716173 0.4801983 0.4936558 0.5014371 0.5341211 0.5535173 0.6555277 0.6588992 0.6879718 0.7139535 0.7510597 0.7839745 0.8436703 0.9029599 0.9798450 1.0199901 1.0769491 1.1019780 1.1498783 1.1734133 1.2225704 1.2680842 1.2949923 1.3448919 1.3832040 1.4281277 1.4510109 1.4951798 1.5288105 1.5394662 1.6204538 1.6633575 1.7143305 1.7892631 1.8281154 1.9135013 1.9624108 1.9904362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2958.334 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.44444 2022 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142218 -6.5141960 -6.5141924 -6.5119784 -6.5119738 -6.5116633 -6.5116604 -6.5045737 -6.5045575 -6.5044941 -6.5044753 -5.7618660 -5.7618653 -3.3048933 -3.3048907 -3.2771298 -3.2771290 -3.2564339 -3.2564334 -1.5117410 -1.5115437 -1.5107387 -1.5104284 -1.5077895 -1.5076711 -1.5047084 -1.5046517 -1.5043030 -1.5041801 -1.5022823 -1.5019684 -1.5013352 -1.5012613 -1.4994165 -1.4993201 -1.4986528 -1.4984692 -1.4968370 -1.4967185 -0.1036993 -0.0568879 0.0425804 0.0437283 0.2272641 0.2715717 0.2893632 0.3215814 0.3732228 0.4110533 0.4224604 0.4408362 0.4697033 0.4781377 0.4925796 0.4990665 0.5359512 0.5521326 0.6562147 0.6594772 0.6914945 0.7127137 0.7479405 0.7722481 0.8465944 0.9003806 0.9829519 1.0268166 1.0857643 1.0985337 1.1277498 1.1685092 1.2142502 1.2720371 1.2884336 1.3541536 1.3782060 1.4280302 1.4402161 1.4979968 1.5085609 1.5490339 1.5979108 1.6448704 1.7258859 1.7831246 1.8415525 1.9070097 1.9748940 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 89 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 1084.029 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.46667 2023 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142261 -6.5142024 -6.5141994 -6.5119800 -6.5119746 -6.5116661 -6.5116626 -6.5045744 -6.5045589 -6.5044974 -6.5044765 -5.7618646 -5.7618642 -3.3049172 -3.3049154 -3.2771282 -3.2771273 -3.2564326 -3.2564317 -1.5117969 -1.5116378 -1.5106773 -1.5104262 -1.5078563 -1.5077716 -1.5047567 -1.5047282 -1.5043985 -1.5043308 -1.5022732 -1.5019726 -1.5011936 -1.5011165 -1.4993343 -1.4992613 -1.4986376 -1.4984868 -1.4968629 -1.4967710 -0.0895634 -0.0598579 0.0449049 0.0492958 0.2264462 0.2640974 0.2844313 0.3075026 0.3832835 0.4096152 0.4214768 0.4421634 0.4684212 0.4761058 0.4925584 0.4969750 0.5381332 0.5503540 0.6567475 0.6598977 0.6947225 0.7121263 0.7457462 0.7624804 0.8508398 0.8958921 0.9854639 1.0382019 1.0861400 1.1042724 1.1090957 1.1551430 1.2188350 1.2606875 1.2945904 1.3634429 1.3720541 1.4238157 1.4368947 1.4875285 1.5114587 1.5569844 1.5796413 1.6283250 1.7372124 1.7750214 1.8555860 1.8961580 1.9877913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.48889 2024 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142306 -6.5142039 -6.5142018 -6.5119807 -6.5119752 -6.5116711 -6.5116629 -6.5045763 -6.5045618 -6.5045004 -6.5044772 -5.7618639 -5.7618637 -3.3049290 -3.3049279 -3.2771274 -3.2771268 -3.2564324 -3.2564315 -1.5118230 -1.5116725 -1.5106563 -1.5104175 -1.5078976 -1.5078241 -1.5048089 -1.5047857 -1.5044460 -1.5043905 -1.5022698 -1.5019884 -1.5011164 -1.5010472 -1.4992960 -1.4992390 -1.4986211 -1.4985346 -1.4968418 -1.4968296 -0.0770033 -0.0667254 0.0457300 0.0525688 0.2270039 0.2589886 0.2852131 0.2970755 0.3899691 0.4076939 0.4215984 0.4418157 0.4688494 0.4741402 0.4931400 0.4954466 0.5398758 0.5488312 0.6570375 0.6601160 0.6967904 0.7118138 0.7457037 0.7557735 0.8543746 0.8920766 0.9869668 1.0502770 1.0793989 1.0955910 1.1199162 1.1387677 1.2305373 1.2452775 1.3016406 1.3578785 1.3831575 1.4080811 1.4509210 1.4682562 1.5287053 1.5473099 1.5778991 1.6165762 1.7466113 1.7671292 1.8696491 1.8834127 1.9987790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.00000 2025 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140931 -6.5140648 -6.5140544 -6.5119980 -6.5119850 -6.5116784 -6.5116720 -6.5045861 -6.5045794 -6.5045506 -6.5044874 -5.7619339 -5.7619309 -3.3037169 -3.3037110 -3.2772404 -3.2772396 -3.2565346 -3.2565338 -1.5163290 -1.5160385 -1.5103170 -1.5100917 -1.5087891 -1.5080742 -1.5056053 -1.5050424 -1.5037611 -1.5033156 -1.5027919 -1.5020736 -1.5020056 -1.5018620 -1.5013011 -1.5011569 -1.4994211 -1.4990149 -1.4970547 -1.4965913 -0.2890876 -0.1816698 -0.1251515 -0.0719143 0.2012673 0.2622406 0.3039557 0.4319291 0.4711879 0.4942693 0.5032859 0.5046729 0.5048763 0.5153946 0.5258310 0.5352559 0.5483051 0.5596991 0.7576494 0.7737689 0.7926259 0.8027239 0.9063765 0.9450598 0.9617413 1.0180274 1.0190902 1.1267825 1.1446635 1.1495693 1.2097262 1.2586787 1.3092098 1.3701087 1.3933664 1.4134483 1.4422072 1.4581965 1.5224535 1.5398789 1.5494240 1.5943887 1.6580597 1.6720909 1.6811011 1.7154928 1.7707039 1.8055969 1.8078936 1.8313037 1.8620700 1.8889207 1.9150967 1.9288973 1.9516755 1.9731926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.29167 0.18182 0.02222 2026 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140847 -6.5140635 -6.5140534 -6.5119956 -6.5119817 -6.5116774 -6.5116698 -6.5045848 -6.5045772 -6.5045483 -6.5044857 -5.7619335 -5.7619304 -3.3037221 -3.3037160 -3.2772399 -3.2772384 -3.2565338 -3.2565330 -1.5163008 -1.5159352 -1.5102489 -1.5100356 -1.5087297 -1.5080364 -1.5055522 -1.5050397 -1.5037399 -1.5032753 -1.5027739 -1.5020651 -1.5019513 -1.5018953 -1.5012715 -1.5011564 -1.4993875 -1.4989987 -1.4970415 -1.4965643 -0.2885651 -0.1812086 -0.1246442 -0.0714625 0.2017777 0.2626774 0.3042925 0.4321062 0.4705629 0.4948170 0.5011140 0.5040337 0.5069759 0.5149808 0.5261133 0.5351718 0.5485451 0.5599378 0.7576201 0.7733392 0.7927971 0.7988055 0.9058881 0.9397089 0.9542570 1.0117164 1.0210363 1.1282561 1.1505262 1.1516571 1.2155032 1.2595788 1.3143320 1.3612194 1.3930351 1.4079803 1.4392852 1.4600518 1.5167435 1.5420940 1.5655742 1.5997901 1.6479240 1.6713460 1.6866022 1.7199539 1.7712054 1.7918145 1.8023276 1.8256414 1.8763589 1.8822056 1.9212251 1.9282844 1.9525627 1.9858275 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)) : 0.060 6066.572 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= 0.29167 0.18182 0.04444 2027 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140887 -6.5140668 -6.5140582 -6.5119958 -6.5119841 -6.5116784 -6.5116717 -6.5045856 -6.5045789 -6.5045480 -6.5044860 -5.7619325 -5.7619295 -3.3037400 -3.3037339 -3.2772386 -3.2772369 -3.2565325 -3.2565315 -1.5162131 -1.5158642 -1.5101295 -1.5099492 -1.5088181 -1.5081046 -1.5055992 -1.5051019 -1.5037179 -1.5032725 -1.5027648 -1.5020670 -1.5020059 -1.5019532 -1.5013525 -1.5012136 -1.4993825 -1.4989939 -1.4970664 -1.4965685 -0.2869986 -0.1798268 -0.1231237 -0.0701103 0.2033050 0.2639822 0.3052951 0.4326257 0.4688372 0.4962451 0.4979211 0.5029155 0.5091055 0.5139032 0.5268210 0.5348710 0.5489966 0.5607583 0.7569635 0.7708712 0.7898455 0.7933276 0.9028157 0.9260908 0.9361285 0.9947888 1.0248340 1.1307659 1.1553204 1.1686465 1.2312199 1.2627995 1.3269648 1.3380950 1.3900372 1.3981351 1.4331352 1.4552053 1.5265361 1.5553920 1.5702606 1.6168725 1.6421230 1.6729889 1.6895661 1.7220584 1.7613925 1.7785284 1.7872711 1.8245096 1.8633199 1.8956299 1.9243424 1.9399012 1.9624602 1.9944674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.06667 2028 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140918 -6.5140675 -6.5140661 -6.5119954 -6.5119870 -6.5116771 -6.5116711 -6.5045838 -6.5045781 -6.5045473 -6.5044864 -5.7619309 -5.7619279 -3.3037691 -3.3037627 -3.2772358 -3.2772347 -3.2565302 -3.2565285 -1.5160678 -1.5156783 -1.5099194 -1.5097949 -1.5089210 -1.5082082 -1.5056250 -1.5051598 -1.5036582 -1.5032226 -1.5027466 -1.5020711 -1.5020578 -1.5020059 -1.5014217 -1.5012639 -1.4993525 -1.4989815 -1.4970766 -1.4965678 -0.2843900 -0.1775288 -0.1205928 -0.0678622 0.2058440 0.2661393 0.3069404 0.4334638 0.4663224 0.4944352 0.4981616 0.5011837 0.5104666 0.5127886 0.5277135 0.5342533 0.5490824 0.5623396 0.7510345 0.7654682 0.7839833 0.7941132 0.8896034 0.9077545 0.9200929 0.9709074 1.0284650 1.1331252 1.1585566 1.1954806 1.2487074 1.2721803 1.3083476 1.3424000 1.3747785 1.3842674 1.4389590 1.4543350 1.5393231 1.5619749 1.5724110 1.6303713 1.6570789 1.6762414 1.6917279 1.7114358 1.7392012 1.7714919 1.7807314 1.8214484 1.8577808 1.8993972 1.9270140 1.9495519 1.9806480 1.9996585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.08889 2029 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140961 -6.5140744 -6.5140714 -6.5119953 -6.5119873 -6.5116754 -6.5116709 -6.5045815 -6.5045767 -6.5045448 -6.5044872 -5.7619286 -5.7619257 -3.3038087 -3.3038031 -3.2772319 -3.2772309 -3.2565267 -3.2565249 -1.5158269 -1.5154430 -1.5096794 -1.5095110 -1.5090281 -1.5083471 -1.5057317 -1.5052233 -1.5035839 -1.5031456 -1.5027140 -1.5021505 -1.5020799 -1.5020170 -1.5015230 -1.5013340 -1.4993461 -1.4989373 -1.4970633 -1.4965717 -0.2807428 -0.1743227 -0.1170571 -0.0647282 0.2093823 0.2691194 0.3091887 0.4345780 0.4632747 0.4908560 0.4982381 0.5006613 0.5098396 0.5129013 0.5284815 0.5332080 0.5484726 0.5645845 0.7340075 0.7641167 0.7825093 0.7950787 0.8655715 0.8816276 0.9165964 0.9432737 1.0315139 1.1352200 1.1600057 1.2253730 1.2563644 1.2806622 1.2947491 1.3309497 1.3602652 1.3869731 1.4412859 1.4777566 1.5200387 1.5678354 1.5974694 1.6336072 1.6625671 1.6759113 1.6988692 1.7027854 1.7264620 1.7699450 1.7808754 1.7994964 1.8800086 1.8917120 1.9286826 1.9519630 1.9909087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 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= 0.29167 0.18182 0.11111 2030 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141004 -6.5140800 -6.5140762 -6.5119942 -6.5119867 -6.5116745 -6.5116706 -6.5045805 -6.5045754 -6.5045424 -6.5044872 -5.7619258 -5.7619229 -3.3038576 -3.3038530 -3.2772272 -3.2772262 -3.2565224 -3.2565207 -1.5155380 -1.5151593 -1.5093138 -1.5092602 -1.5090011 -1.5084540 -1.5058255 -1.5053235 -1.5034933 -1.5030820 -1.5026901 -1.5022348 -1.5021343 -1.5019728 -1.5016379 -1.5014322 -1.4993210 -1.4989106 -1.4970581 -1.4965734 -0.2760619 -0.1702205 -0.1125244 -0.0607226 0.2139030 0.2728795 0.3119792 0.4359052 0.4598507 0.4872105 0.4950961 0.5021788 0.5083503 0.5128092 0.5284819 0.5320932 0.5473512 0.5670188 0.7134910 0.7647390 0.7811596 0.7959120 0.8397193 0.8539361 0.9101918 0.9200455 1.0340016 1.1367935 1.1585038 1.2345469 1.2623736 1.2777650 1.2990492 1.3075929 1.3627727 1.3978224 1.4559417 1.4894639 1.5125546 1.5697278 1.6121723 1.6333685 1.6473201 1.6692090 1.6996593 1.7101045 1.7324542 1.7723761 1.7836562 1.7904087 1.8797843 1.9051800 1.9327404 1.9526886 1.9839954 1.9923043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.13333 2031 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141107 -6.5140858 -6.5140813 -6.5119939 -6.5119894 -6.5116744 -6.5116700 -6.5045801 -6.5045741 -6.5045432 -6.5044891 -5.7619223 -5.7619197 -3.3039161 -3.3039121 -3.2772214 -3.2772209 -3.2565175 -3.2565164 -1.5152102 -1.5148380 -1.5093983 -1.5089019 -1.5086784 -1.5085532 -1.5059349 -1.5054319 -1.5033961 -1.5030295 -1.5026865 -1.5023698 -1.5022003 -1.5019351 -1.5017802 -1.5015892 -1.4992988 -1.4988782 -1.4970835 -1.4966121 -0.2703546 -0.1652389 -0.1070059 -0.0558663 0.2193824 0.2773562 0.3152258 0.4373524 0.4561442 0.4833794 0.4907197 0.5026669 0.5068193 0.5108954 0.5273178 0.5317274 0.5462050 0.5690185 0.6941606 0.7652394 0.7757063 0.7953364 0.8181583 0.8284873 0.8827415 0.9188099 1.0358594 1.1372193 1.1520325 1.2214807 1.2561858 1.2662988 1.2917548 1.3241485 1.3788078 1.4086182 1.4599758 1.4944672 1.5249091 1.5743024 1.5985964 1.6267262 1.6415807 1.6677516 1.6985265 1.7176200 1.7457310 1.7635437 1.7786208 1.8223565 1.8767235 1.9079042 1.9420288 1.9579534 1.9710000 1.9816537 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.15556 2032 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141160 -6.5140959 -6.5140903 -6.5119938 -6.5119888 -6.5116721 -6.5116692 -6.5045792 -6.5045714 -6.5045407 -6.5044891 -5.7619185 -5.7619160 -3.3039824 -3.3039787 -3.2772151 -3.2772146 -3.2565112 -3.2565107 -1.5147681 -1.5145199 -1.5095658 -1.5088978 -1.5083183 -1.5082218 -1.5060692 -1.5055395 -1.5033114 -1.5029898 -1.5026643 -1.5025033 -1.5022091 -1.5018972 -1.5018688 -1.5017267 -1.4992639 -1.4988260 -1.4970741 -1.4966186 -0.2636304 -0.1594009 -0.1005159 -0.0501872 0.2257886 0.2824586 0.3188139 0.4387566 0.4522228 0.4786366 0.4846646 0.5014981 0.5028508 0.5091245 0.5264828 0.5314149 0.5454479 0.5699476 0.6780816 0.7598758 0.7657867 0.7869497 0.8068457 0.8122485 0.8566891 0.9193544 1.0367770 1.1339515 1.1411896 1.2114654 1.2304403 1.2478632 1.2899799 1.3642272 1.3810734 1.4195432 1.4600455 1.5061120 1.5240110 1.5816387 1.5839782 1.6271614 1.6362211 1.6735101 1.6865330 1.7251967 1.7584614 1.7683162 1.7769144 1.8594292 1.8812336 1.8972925 1.9381428 1.9530361 1.9737042 1.9812187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.17778 2033 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141326 -6.5141276 -6.5141059 -6.5141013 -6.5119896 -6.5119846 -6.5116702 -6.5116689 -6.5045790 -6.5045692 -6.5045362 -6.5044882 -5.7619143 -5.7619119 -3.3040560 -3.3040523 -3.2772077 -3.2772075 -3.2565053 -3.2565045 -1.5144193 -1.5141656 -1.5097201 -1.5090646 -1.5078204 -1.5077020 -1.5062385 -1.5056818 -1.5032637 -1.5029840 -1.5027661 -1.5025829 -1.5021488 -1.5021215 -1.5018598 -1.5017471 -1.4992254 -1.4987706 -1.4970472 -1.4965893 -0.2559018 -0.1527371 -0.0930739 -0.0437242 0.2330759 0.2880541 0.3225881 0.4396059 0.4482745 0.4694448 0.4782038 0.4958906 0.5002589 0.5084903 0.5262124 0.5303291 0.5452498 0.5692417 0.6660709 0.7418307 0.7547595 0.7761580 0.7958153 0.8102262 0.8396569 0.9194648 1.0361071 1.1199245 1.1346699 1.2009173 1.2042099 1.2329391 1.2948209 1.3657875 1.4058050 1.4255147 1.4681624 1.4940107 1.5156612 1.5751239 1.6045136 1.6283547 1.6343823 1.6758083 1.6911878 1.7254762 1.7511988 1.7711901 1.8078456 1.8702837 1.8875424 1.9058394 1.9317037 1.9348223 1.9836137 1.9922122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.20000 2034 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141421 -6.5141281 -6.5141168 -6.5141139 -6.5119885 -6.5119836 -6.5116700 -6.5116688 -6.5045797 -6.5045677 -6.5045332 -6.5044881 -5.7619097 -5.7619076 -3.3041335 -3.3041314 -3.2772007 -3.2772001 -3.2564988 -3.2564980 -1.5140015 -1.5138079 -1.5099107 -1.5092643 -1.5072625 -1.5071667 -1.5063894 -1.5057895 -1.5033177 -1.5030081 -1.5028214 -1.5026754 -1.5022703 -1.5020126 -1.5019848 -1.5016388 -1.4991843 -1.4987251 -1.4970355 -1.4966075 -0.2471848 -0.1452881 -0.0847066 -0.0365300 0.2411812 0.2939427 0.3263438 0.4370748 0.4455652 0.4549323 0.4726566 0.4901455 0.4984003 0.5071007 0.5254222 0.5283269 0.5455889 0.5666193 0.6579858 0.7235727 0.7363361 0.7693602 0.7803127 0.8139009 0.8350124 0.9184297 1.0328895 1.1035264 1.1273438 1.1719403 1.1948733 1.2278794 1.3015143 1.3473630 1.4206940 1.4463011 1.4592172 1.4733932 1.5075820 1.5853596 1.6082848 1.6345740 1.6405281 1.6807954 1.7096359 1.7310530 1.7392396 1.7793354 1.8267477 1.8658663 1.8904773 1.9078470 1.9251257 1.9476765 1.9949669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.22222 2035 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141347 -6.5141239 -6.5141210 -6.5119873 -6.5119823 -6.5116694 -6.5116672 -6.5045777 -6.5045651 -6.5045299 -6.5044876 -5.7619050 -5.7619030 -3.3042153 -3.3042134 -3.2771929 -3.2771923 -3.2564914 -3.2564910 -1.5135793 -1.5134180 -1.5100988 -1.5094708 -1.5067955 -1.5065670 -1.5063729 -1.5059161 -1.5034452 -1.5031330 -1.5027949 -1.5027031 -1.5024145 -1.5020319 -1.5018246 -1.5015025 -1.4991405 -1.4986953 -1.4970327 -1.4966033 -0.2375007 -0.1371082 -0.0754473 -0.0286755 0.2500049 0.2998057 0.3298225 0.4239221 0.4431177 0.4462809 0.4663801 0.4850938 0.4961150 0.5045464 0.5224501 0.5262584 0.5463075 0.5624417 0.6531395 0.7067541 0.7210325 0.7503941 0.7758129 0.8190889 0.8373767 0.9154913 1.0264412 1.0890748 1.1176693 1.1450519 1.1851670 1.2298158 1.3082683 1.3297223 1.4226797 1.4331871 1.4467671 1.4557425 1.5240806 1.5806227 1.6133470 1.6374608 1.6552777 1.7091392 1.7125451 1.7324297 1.7470009 1.7895307 1.8184883 1.8682791 1.8884062 1.9036444 1.9300686 1.9735544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.24444 2036 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141599 -6.5141439 -6.5141305 -6.5141290 -6.5119832 -6.5119811 -6.5116683 -6.5116653 -6.5045763 -6.5045629 -6.5045236 -6.5044868 -5.7619001 -5.7618983 -3.3042995 -3.3042977 -3.2771850 -3.2771842 -3.2564842 -3.2564838 -1.5131810 -1.5130332 -1.5102730 -1.5096702 -1.5068043 -1.5062808 -1.5058721 -1.5057562 -1.5035579 -1.5033056 -1.5028548 -1.5026546 -1.5026029 -1.5020329 -1.5016009 -1.5013149 -1.4990764 -1.4986448 -1.4970157 -1.4966086 -0.2268769 -0.1282701 -0.0653413 -0.0202570 0.2593744 0.3050975 0.3327265 0.4027258 0.4374897 0.4464226 0.4589364 0.4800057 0.4917868 0.5019677 0.5173852 0.5238503 0.5471551 0.5577691 0.6507003 0.6916004 0.7118373 0.7299427 0.7738260 0.8250586 0.8429050 0.9098395 1.0174489 1.0756160 1.1074537 1.1226516 1.1763387 1.2348343 1.3091905 1.3198780 1.4073553 1.4156708 1.4238363 1.4453081 1.5346632 1.5851386 1.6093898 1.6408183 1.6824680 1.7051567 1.7326915 1.7488287 1.7580384 1.7825505 1.8322030 1.8513091 1.8744443 1.9133313 1.9632255 1.9890354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.26667 2037 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141511 -6.5141379 -6.5141357 -6.5119831 -6.5119799 -6.5116678 -6.5116656 -6.5045764 -6.5045599 -6.5045210 -6.5044868 -5.7618953 -5.7618935 -3.3043843 -3.3043811 -3.2771777 -3.2771764 -3.2564772 -3.2564764 -1.5128023 -1.5126539 -1.5104508 -1.5098783 -1.5069627 -1.5063919 -1.5052342 -1.5051897 -1.5037004 -1.5034700 -1.5030612 -1.5027813 -1.5025679 -1.5020341 -1.5013501 -1.5010920 -1.4990235 -1.4986358 -1.4970149 -1.4966157 -0.2153485 -0.1188716 -0.0544484 -0.0114049 0.2689155 0.3088583 0.3348218 0.3803161 0.4325297 0.4437937 0.4527120 0.4744340 0.4838942 0.5009069 0.5114515 0.5204840 0.5477453 0.5538299 0.6499537 0.6792448 0.7076471 0.7125596 0.7711499 0.8314032 0.8502189 0.9008597 1.0078853 1.0602022 1.0978293 1.1076018 1.1680956 1.2412963 1.2988152 1.3209080 1.3832603 1.3922136 1.4081379 1.4419743 1.5191002 1.5785234 1.6349136 1.6429479 1.6881753 1.7161819 1.7366525 1.7512736 1.7768167 1.7989349 1.8311049 1.8424499 1.8743737 1.9316788 1.9911672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.28889 2038 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141783 -6.5141638 -6.5141488 -6.5141458 -6.5119822 -6.5119789 -6.5116678 -6.5116650 -6.5045771 -6.5045580 -6.5045175 -6.5044855 -5.7618905 -5.7618889 -3.3044679 -3.3044651 -3.2771701 -3.2771684 -3.2564701 -3.2564695 -1.5124736 -1.5123169 -1.5106241 -1.5101127 -1.5071349 -1.5065751 -1.5047209 -1.5046372 -1.5038510 -1.5036071 -1.5032610 -1.5029821 -1.5024944 -1.5020192 -1.5011003 -1.5008674 -1.4989724 -1.4986054 -1.4970044 -1.4966235 -0.2029628 -0.1090472 -0.0428504 -0.0022990 0.2775704 0.3097426 0.3361064 0.3598685 0.4258670 0.4361169 0.4508034 0.4684761 0.4738977 0.5008331 0.5057058 0.5163115 0.5471101 0.5518189 0.6502926 0.6701364 0.6992961 0.7069020 0.7674825 0.8377021 0.8586738 0.8884703 0.9994514 1.0426496 1.0894229 1.0991161 1.1609349 1.2482996 1.2873048 1.3158794 1.3621996 1.3708791 1.3961832 1.4399417 1.5032052 1.5558578 1.6353805 1.6711030 1.6936259 1.7128529 1.7256295 1.7745474 1.7820900 1.8151376 1.8203438 1.8622498 1.8865798 1.9636186 1.9990837 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.31111 2039 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141872 -6.5141764 -6.5141628 -6.5141569 -6.5119857 -6.5119806 -6.5116687 -6.5116652 -6.5045788 -6.5045576 -6.5045167 -6.5044870 -5.7618859 -5.7618844 -3.3045490 -3.3045468 -3.2771626 -3.2771615 -3.2564638 -3.2564633 -1.5121911 -1.5119960 -1.5107924 -1.5104129 -1.5073092 -1.5067683 -1.5043981 -1.5041056 -1.5039805 -1.5036412 -1.5035363 -1.5031682 -1.5024495 -1.5020271 -1.5008463 -1.5006152 -1.4989420 -1.4985894 -1.4970121 -1.4966863 -0.1897801 -0.0989805 -0.0306566 0.0068212 0.2815635 0.3085932 0.3365843 0.3437738 0.4138523 0.4312781 0.4477977 0.4610690 0.4666659 0.4992453 0.5024845 0.5118103 0.5448955 0.5518360 0.6512193 0.6640447 0.6903954 0.7082354 0.7630742 0.8433952 0.8676240 0.8734014 0.9926049 1.0260930 1.0812257 1.0949863 1.1558706 1.2547795 1.2729944 1.3008833 1.3443944 1.3561895 1.3932676 1.4340724 1.4944036 1.5316222 1.6201591 1.6755652 1.6910411 1.7240486 1.7326193 1.7663017 1.7903711 1.8081928 1.8492356 1.8960225 1.9090535 1.9907024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.33333 2040 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141859 -6.5141749 -6.5141668 -6.5119853 -6.5119803 -6.5116664 -6.5116653 -6.5045797 -6.5045562 -6.5045130 -6.5044833 -5.7618815 -5.7618802 -3.3046252 -3.3046234 -3.2771552 -3.2771544 -3.2564570 -3.2564565 -1.5119528 -1.5117100 -1.5109405 -1.5106122 -1.5074347 -1.5069954 -1.5043339 -1.5041482 -1.5038235 -1.5036396 -1.5033699 -1.5031345 -1.5023889 -1.5020062 -1.5005638 -1.5003578 -1.4988977 -1.4985572 -1.4969941 -1.4966681 -0.1758815 -0.0889277 -0.0180189 0.0156411 0.2746602 0.3104906 0.3328214 0.3358339 0.3987291 0.4293624 0.4417169 0.4517135 0.4657077 0.4950394 0.5022732 0.5077716 0.5423497 0.5523977 0.6523078 0.6605040 0.6854504 0.7105581 0.7585758 0.8474569 0.8563445 0.8771078 0.9866799 1.0139097 1.0714073 1.0951622 1.1530831 1.2519398 1.2610728 1.2804973 1.3322181 1.3457476 1.3969312 1.4266038 1.4917503 1.5093673 1.6000945 1.6582973 1.6887732 1.7153432 1.7434416 1.7673295 1.8055039 1.8089839 1.8886629 1.9163424 1.9478729 1.9974306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.35556 2041 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5141954 -6.5141784 -6.5141749 -6.5119814 -6.5119789 -6.5116657 -6.5116641 -6.5045777 -6.5045543 -6.5045097 -6.5044813 -5.7618775 -5.7618763 -3.3046959 -3.3046933 -3.2771484 -3.2771479 -3.2564506 -3.2564505 -1.5117848 -1.5114551 -1.5110285 -1.5107055 -1.5075764 -1.5071887 -1.5044154 -1.5042646 -1.5039196 -1.5037561 -1.5028217 -1.5028003 -1.5023232 -1.5019708 -1.5002886 -1.5000692 -1.4988506 -1.4985441 -1.4969214 -1.4966633 -0.1613755 -0.0792476 -0.0051477 0.0237653 0.2608438 0.3084355 0.3295779 0.3339255 0.3831623 0.4274952 0.4363584 0.4438143 0.4671402 0.4910390 0.5006915 0.5055772 0.5399932 0.5529116 0.6532453 0.6589799 0.6837511 0.7128318 0.7549064 0.8372097 0.8509774 0.8856388 0.9812951 1.0078706 1.0613661 1.0984251 1.1516582 1.2291810 1.2539825 1.2669314 1.3244970 1.3392667 1.3994445 1.4263043 1.4789193 1.5030266 1.5787493 1.6332977 1.6899145 1.7047182 1.7241115 1.7746631 1.8149299 1.8433854 1.9148519 1.9500647 1.9674270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.37778 2042 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142090 -6.5142027 -6.5141842 -6.5141791 -6.5119806 -6.5119791 -6.5116640 -6.5116632 -6.5045762 -6.5045511 -6.5045033 -6.5044792 -5.7618737 -5.7618726 -3.3047583 -3.3047565 -3.2771423 -3.2771416 -3.2564447 -3.2564446 -1.5117434 -1.5112578 -1.5111348 -1.5106927 -1.5076318 -1.5073402 -1.5045209 -1.5043904 -1.5040490 -1.5038932 -1.5024897 -1.5023784 -1.5021094 -1.5018881 -1.5000153 -1.4998203 -1.4987788 -1.4984965 -1.4968604 -1.4967090 -0.1464089 -0.0704423 0.0076614 0.0307544 0.2464496 0.2985422 0.3219520 0.3412755 0.3682732 0.4230733 0.4353675 0.4388580 0.4691995 0.4873078 0.4977926 0.5047667 0.5381349 0.5531770 0.6540164 0.6588030 0.6844832 0.7142472 0.7528900 0.8192714 0.8508252 0.8926640 0.9778257 1.0068591 1.0538153 1.1031079 1.1504584 1.2040998 1.2322342 1.2670027 1.3144708 1.3400655 1.3993908 1.4355855 1.4585747 1.5078939 1.5585928 1.6081788 1.6725215 1.7033355 1.7101805 1.7781426 1.8243785 1.8794750 1.9377692 1.9597151 1.9971417 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= 0.29167 0.18182 0.40000 2043 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142143 -6.5141901 -6.5141879 -6.5119798 -6.5119782 -6.5116658 -6.5116624 -6.5045753 -6.5045524 -6.5045014 -6.5044779 -5.7618706 -5.7618696 -3.3048136 -3.3048113 -3.2771371 -3.2771362 -3.2564402 -3.2564400 -1.5117645 -1.5113215 -1.5110209 -1.5106224 -1.5077323 -1.5075157 -1.5046108 -1.5045278 -1.5041901 -1.5040758 -1.5023808 -1.5021118 -1.5018548 -1.5017232 -1.4997675 -1.4996317 -1.4987288 -1.4984904 -1.4968467 -1.4967134 -0.1311838 -0.0631892 0.0199913 0.0362317 0.2342801 0.2866849 0.3106291 0.3468485 0.3585729 0.4191450 0.4317899 0.4411256 0.4709586 0.4836886 0.4951918 0.5036355 0.5370996 0.5530721 0.6547994 0.6592459 0.6869000 0.7147045 0.7525420 0.8018843 0.8489101 0.8972233 0.9769537 1.0094482 1.0512224 1.1073287 1.1488135 1.1785971 1.2113763 1.2685169 1.2998605 1.3479638 1.3991602 1.4413139 1.4494670 1.5106932 1.5443647 1.5836005 1.6499302 1.6828234 1.7199031 1.7806187 1.8349876 1.9026958 1.9546171 1.9688183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 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= 0.29167 0.18182 0.42222 2044 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142174 -6.5141928 -6.5141896 -6.5119780 -6.5119762 -6.5116650 -6.5116615 -6.5045760 -6.5045528 -6.5044991 -6.5044770 -5.7618680 -5.7618671 -3.3048583 -3.3048562 -3.2771331 -3.2771319 -3.2564365 -3.2564359 -1.5117601 -1.5114298 -1.5108826 -1.5105123 -1.5077501 -1.5075948 -1.5046861 -1.5046131 -1.5042715 -1.5041266 -1.5023336 -1.5020028 -1.5015815 -1.5014748 -1.4995670 -1.4994729 -1.4987371 -1.4984766 -1.4968159 -1.4967226 -0.1159787 -0.0583361 0.0312465 0.0400885 0.2255007 0.2750344 0.2990604 0.3349741 0.3666768 0.4166506 0.4284874 0.4455896 0.4715748 0.4802862 0.4934564 0.5018720 0.5370537 0.5525250 0.6556372 0.6598529 0.6903260 0.7149721 0.7528362 0.7858849 0.8465729 0.8985898 0.9775218 1.0160811 1.0544898 1.1091022 1.1454899 1.1535161 1.1957065 1.2703156 1.2847089 1.3598343 1.3932322 1.4362690 1.4612587 1.5050306 1.5437655 1.5600852 1.6266157 1.6630689 1.7303590 1.7816403 1.8462539 1.9104887 1.9569972 1.9966498 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= 0.29167 0.18182 0.44444 2045 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142240 -6.5142221 -6.5141969 -6.5141934 -6.5119782 -6.5119745 -6.5116646 -6.5116624 -6.5045756 -6.5045523 -6.5044989 -6.5044767 -5.7618660 -5.7618654 -3.3048932 -3.3048914 -3.2771301 -3.2771288 -3.2564338 -3.2564331 -1.5117710 -1.5115027 -1.5107754 -1.5104376 -1.5078238 -1.5076960 -1.5047473 -1.5046560 -1.5043479 -1.5042287 -1.5022890 -1.5019407 -1.5013448 -1.5012547 -1.4994257 -1.4993470 -1.4986931 -1.4984832 -1.4968356 -1.4967391 -0.1011835 -0.0567680 0.0401864 0.0430610 0.2203006 0.2643984 0.2902335 0.3205352 0.3772308 0.4145203 0.4268201 0.4500150 0.4704001 0.4775653 0.4927671 0.4997777 0.5378792 0.5515434 0.6564260 0.6603946 0.6940666 0.7159932 0.7524429 0.7721006 0.8453732 0.8967956 0.9786383 1.0272983 1.0627078 1.1077555 1.1289668 1.1372090 1.1905830 1.2601042 1.2831229 1.3719359 1.3824164 1.4422249 1.4635232 1.5041839 1.5367180 1.5528640 1.6035894 1.6445703 1.7407972 1.7806048 1.8577963 1.9075031 1.9662486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.46667 2046 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142279 -6.5142014 -6.5141994 -6.5119795 -6.5119750 -6.5116662 -6.5116624 -6.5045736 -6.5045538 -6.5044992 -6.5044767 -5.7618646 -5.7618642 -3.3049168 -3.3049156 -3.2771283 -3.2771268 -3.2564320 -3.2564311 -1.5118052 -1.5116070 -1.5107161 -1.5103883 -1.5078874 -1.5077863 -1.5048045 -1.5047453 -1.5044235 -1.5043462 -1.5022657 -1.5019293 -1.5011892 -1.5010901 -1.4993344 -1.4992753 -1.4986383 -1.4984870 -1.4968445 -1.4967709 -0.0873358 -0.0591025 0.0430643 0.0485163 0.2180728 0.2555930 0.2862843 0.3073863 0.3864501 0.4118945 0.4268391 0.4530980 0.4685153 0.4755101 0.4929768 0.4977881 0.5391737 0.5503070 0.6570362 0.6607720 0.6973231 0.7181113 0.7504870 0.7619445 0.8458011 0.8931977 0.9800261 1.0422851 1.0744479 1.1032613 1.1075613 1.1229512 1.1962628 1.2429416 1.2899662 1.3644451 1.3920998 1.4438371 1.4623821 1.5144782 1.5180636 1.5620297 1.5823550 1.6282486 1.7505420 1.7773882 1.8691579 1.9000862 1.9782538 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= 0.29167 0.18182 0.48889 2047 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142304 -6.5142041 -6.5142008 -6.5119802 -6.5119746 -6.5116657 -6.5116632 -6.5045728 -6.5045553 -6.5044970 -6.5044779 -5.7618639 -5.7618636 -3.3049287 -3.3049280 -3.2771273 -3.2771256 -3.2564310 -3.2564303 -1.5118209 -1.5116529 -1.5106834 -1.5103615 -1.5079226 -1.5078265 -1.5048214 -1.5047880 -1.5044438 -1.5043955 -1.5022686 -1.5019120 -1.5011101 -1.5010128 -1.4992796 -1.4992507 -1.4986465 -1.4984834 -1.4968338 -1.4967777 -0.0751821 -0.0653463 0.0437538 0.0521695 0.2175988 0.2502813 0.2873082 0.2974812 0.3925437 0.4093422 0.4275105 0.4540654 0.4679452 0.4739623 0.4936173 0.4963313 0.5402439 0.5493169 0.6573684 0.6609588 0.6992483 0.7203356 0.7474869 0.7572104 0.8468109 0.8902687 0.9810521 1.0589087 1.0845037 1.0886319 1.1018849 1.1086392 1.2071716 1.2270825 1.2957265 1.3555983 1.4076101 1.4302656 1.4761138 1.4954877 1.5355167 1.5554483 1.5761837 1.6168415 1.7580689 1.7732206 1.8797294 1.8913088 1.9892842 1.9992774 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)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.00000 2048 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140836 -6.5140630 -6.5140527 -6.5120011 -6.5119801 -6.5116772 -6.5116718 -6.5045856 -6.5045762 -6.5045489 -6.5044911 -5.7619337 -5.7619310 -3.3037153 -3.3037112 -3.2772404 -3.2772393 -3.2565344 -3.2565335 -1.5163005 -1.5159643 -1.5103111 -1.5101235 -1.5087317 -1.5080621 -1.5055759 -1.5050435 -1.5037523 -1.5032260 -1.5028489 -1.5021685 -1.5018783 -1.5017845 -1.5012808 -1.5011959 -1.4993845 -1.4989599 -1.4970799 -1.4965963 -0.2846786 -0.1852826 -0.1308858 -0.0741129 0.2091434 0.2733738 0.3133027 0.4235220 0.4692465 0.4936753 0.5017553 0.5042271 0.5061819 0.5159144 0.5228692 0.5356545 0.5444762 0.5571841 0.7528619 0.7694490 0.7828877 0.8081339 0.9010288 0.9347786 0.9632910 1.0129772 1.0167176 1.1274677 1.1469280 1.1712540 1.2154020 1.2675009 1.3130273 1.3618234 1.4014333 1.4238610 1.4574371 1.4630073 1.5370865 1.5499015 1.5553580 1.5949104 1.6457473 1.6549438 1.6698011 1.7342873 1.7590047 1.7829312 1.7953386 1.8416113 1.8652309 1.8688497 1.8899644 1.9275318 1.9466354 1.9559944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.02222 2049 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140899 -6.5140640 -6.5140545 -6.5120010 -6.5119842 -6.5116765 -6.5116692 -6.5045844 -6.5045772 -6.5045494 -6.5044908 -5.7619334 -5.7619306 -3.3037221 -3.3037167 -3.2772400 -3.2772386 -3.2565341 -3.2565324 -1.5162784 -1.5159812 -1.5102781 -1.5101244 -1.5087663 -1.5081176 -1.5055416 -1.5050697 -1.5037314 -1.5032453 -1.5028431 -1.5021662 -1.5019218 -1.5018282 -1.5013461 -1.5011992 -1.4993431 -1.4989676 -1.4971042 -1.4966035 -0.2841574 -0.1848191 -0.1303746 -0.0736612 0.2096428 0.2738051 0.3136211 0.4237150 0.4685771 0.4942720 0.4996366 0.5045463 0.5072650 0.5153764 0.5232931 0.5355704 0.5448991 0.5572184 0.7530276 0.7696162 0.7819673 0.8044649 0.9005707 0.9296134 0.9554998 1.0104193 1.0148217 1.1293767 1.1527707 1.1754347 1.2189477 1.2681841 1.3182948 1.3574946 1.4007035 1.4155668 1.4462725 1.4736352 1.5284709 1.5497810 1.5702770 1.5997969 1.6386688 1.6512544 1.6836108 1.7338475 1.7598066 1.7696647 1.8034317 1.8239126 1.8551593 1.8802876 1.9030245 1.9220758 1.9496122 1.9694669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.04444 2050 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140885 -6.5140656 -6.5140602 -6.5119997 -6.5119883 -6.5116766 -6.5116691 -6.5045843 -6.5045763 -6.5045501 -6.5044913 -5.7619324 -5.7619296 -3.3037401 -3.3037338 -3.2772384 -3.2772373 -3.2565328 -3.2565310 -1.5161958 -1.5158666 -1.5101335 -1.5099998 -1.5088038 -1.5081765 -1.5055623 -1.5051011 -1.5037008 -1.5032307 -1.5028281 -1.5021642 -1.5019651 -1.5019069 -1.5013794 -1.5012368 -1.4993352 -1.4989606 -1.4971169 -1.4966146 -0.2825944 -0.1834300 -0.1288425 -0.0723062 0.2111394 0.2750926 0.3145661 0.4242873 0.4667440 0.4952832 0.4969139 0.5034646 0.5095522 0.5140793 0.5243228 0.5352522 0.5459356 0.5574002 0.7535002 0.7695012 0.7774319 0.7969683 0.8972618 0.9175430 0.9360029 0.9935209 1.0183649 1.1327493 1.1703902 1.1832531 1.2310204 1.2704224 1.3322930 1.3413858 1.3967701 1.4046770 1.4344118 1.4709995 1.5348366 1.5590438 1.5676797 1.6126362 1.6392758 1.6563155 1.6947271 1.7295526 1.7500167 1.7670135 1.7985827 1.8091998 1.8420859 1.8810395 1.9198352 1.9352586 1.9548143 1.9885390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.06667 2051 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140924 -6.5140678 -6.5140659 -6.5119992 -6.5119885 -6.5116761 -6.5116687 -6.5045840 -6.5045751 -6.5045492 -6.5044913 -5.7619308 -5.7619280 -3.3037688 -3.3037630 -3.2772357 -3.2772346 -3.2565303 -3.2565285 -1.5160380 -1.5156820 -1.5099191 -1.5098365 -1.5088949 -1.5082558 -1.5055933 -1.5051713 -1.5036467 -1.5031824 -1.5028122 -1.5021348 -1.5020299 -1.5019654 -1.5014507 -1.5013047 -1.4993210 -1.4989432 -1.4971162 -1.4966152 -0.2799916 -0.1811198 -0.1262922 -0.0700535 0.2136249 0.2772208 0.3161097 0.4252153 0.4640957 0.4922971 0.4985495 0.5015179 0.5110502 0.5130218 0.5255927 0.5345334 0.5469416 0.5579975 0.7541850 0.7601070 0.7735657 0.7928985 0.8827843 0.9085671 0.9119842 0.9696957 1.0217579 1.1358237 1.1878288 1.1970773 1.2498594 1.2750989 1.3180712 1.3502977 1.3767829 1.3943678 1.4452199 1.4594769 1.5324739 1.5663433 1.5738392 1.6173509 1.6566030 1.6635971 1.6952753 1.7198532 1.7440504 1.7700349 1.7792387 1.8029319 1.8449874 1.8765896 1.9206253 1.9557698 1.9733142 1.9932668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.08889 2052 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140963 -6.5140746 -6.5140710 -6.5119982 -6.5119891 -6.5116757 -6.5116679 -6.5045833 -6.5045735 -6.5045465 -6.5044905 -5.7619285 -5.7619258 -3.3038086 -3.3038030 -3.2772318 -3.2772304 -3.2565269 -3.2565242 -1.5158010 -1.5154463 -1.5096741 -1.5095395 -1.5089955 -1.5083839 -1.5056792 -1.5052634 -1.5035532 -1.5031204 -1.5027955 -1.5021214 -1.5020798 -1.5020371 -1.5015492 -1.5014121 -1.4993022 -1.4989018 -1.4971017 -1.4966166 -0.2763526 -0.1778961 -0.1227286 -0.0669128 0.2170853 0.2801615 0.3182028 0.4264605 0.4609158 0.4885860 0.4986578 0.5012362 0.5098505 0.5140006 0.5268517 0.5332261 0.5471996 0.5592900 0.7400736 0.7550201 0.7746939 0.7915955 0.8592523 0.8814410 0.9094673 0.9421384 1.0246911 1.1383120 1.1878988 1.2264986 1.2635660 1.2809453 1.3053031 1.3398612 1.3651901 1.3972308 1.4488907 1.4739960 1.5094299 1.5649503 1.6007951 1.6149289 1.6623119 1.6643920 1.6966128 1.7134133 1.7467640 1.7712436 1.7719653 1.7895363 1.8653328 1.8751120 1.9141504 1.9657243 1.9908682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.29167 0.22727 0.11111 2053 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5141007 -6.5140799 -6.5140773 -6.5119980 -6.5119882 -6.5116737 -6.5116698 -6.5045825 -6.5045719 -6.5045434 -6.5044910 -5.7619256 -5.7619230 -3.3038569 -3.3038532 -3.2772271 -3.2772256 -3.2565220 -3.2565200 -1.5155126 -1.5151729 -1.5093039 -1.5092495 -1.5090210 -1.5085073 -1.5057919 -1.5053501 -1.5034623 -1.5030571 -1.5027724 -1.5022112 -1.5020863 -1.5020443 -1.5016374 -1.5015121 -1.4992874 -1.4988397 -1.4970975 -1.4966252 -0.2716827 -0.1737708 -0.1181595 -0.0628983 0.2214992 0.2838713 0.3207656 0.4279693 0.4573626 0.4848039 0.4953154 0.5034272 0.5081722 0.5144905 0.5277174 0.5314099 0.5465660 0.5611096 0.7184422 0.7555429 0.7762893 0.7893816 0.8356155 0.8523013 0.9057907 0.9169842 1.0272028 1.1399494 1.1820127 1.2407438 1.2686304 1.2900698 1.3052972 1.3113314 1.3684771 1.4123319 1.4516979 1.4833482 1.5078095 1.5587784 1.6016551 1.6219982 1.6539799 1.6587026 1.6998138 1.7187836 1.7440015 1.7648625 1.7740387 1.8048266 1.8672623 1.8918575 1.9181481 1.9681580 1.9847321 1.9992463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.13333 2054 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5141065 -6.5140850 -6.5140826 -6.5119921 -6.5119874 -6.5116727 -6.5116685 -6.5045791 -6.5045687 -6.5045392 -6.5044906 -5.7619221 -5.7619197 -3.3039154 -3.3039120 -3.2772213 -3.2772201 -3.2565172 -3.2565147 -1.5151325 -1.5148530 -1.5093120 -1.5088774 -1.5086413 -1.5085745 -1.5058800 -1.5054451 -1.5033572 -1.5029696 -1.5027059 -1.5023244 -1.5021835 -1.5019713 -1.5017635 -1.5015611 -1.4992495 -1.4988052 -1.4970568 -1.4966213 -0.2659891 -0.1687598 -0.1125946 -0.0580302 0.2268373 0.2882893 0.3236869 0.4296669 0.4535110 0.4808719 0.4910651 0.5039750 0.5075702 0.5125312 0.5274235 0.5304069 0.5455033 0.5628487 0.6983166 0.7548030 0.7768278 0.7815630 0.8192117 0.8250547 0.8804369 0.9140658 1.0292507 1.1403051 1.1685341 1.2339627 1.2618810 1.2884997 1.2927479 1.3266564 1.3836311 1.4232340 1.4479159 1.4897342 1.5208538 1.5573521 1.5907415 1.6184789 1.6484559 1.6563975 1.6900589 1.7340551 1.7486244 1.7618559 1.7723740 1.8392652 1.8687811 1.8991303 1.9401044 1.9649182 1.9693491 1.9913555 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.15556 2055 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141209 -6.5141144 -6.5140960 -6.5140893 -6.5119890 -6.5119859 -6.5116689 -6.5116677 -6.5045755 -6.5045659 -6.5045363 -6.5044905 -5.7619183 -5.7619160 -3.3039824 -3.3039782 -3.2772146 -3.2772138 -3.2565113 -3.2565088 -1.5147426 -1.5145169 -1.5094991 -1.5088983 -1.5082907 -1.5082151 -1.5060382 -1.5055417 -1.5032482 -1.5029333 -1.5026476 -1.5024637 -1.5021974 -1.5019173 -1.5018876 -1.5016871 -1.4991937 -1.4987537 -1.4970382 -1.4966167 -0.2592816 -0.1628855 -0.1060487 -0.0523369 0.2330579 0.2933270 0.3268120 0.4314578 0.4493278 0.4762691 0.4856258 0.5022792 0.5056692 0.5093914 0.5270308 0.5301687 0.5445389 0.5638530 0.6815054 0.7486971 0.7688808 0.7731321 0.8013696 0.8160676 0.8533106 0.9153053 1.0305597 1.1386313 1.1492557 1.2231486 1.2372077 1.2735919 1.2925975 1.3671710 1.3817954 1.4314120 1.4568243 1.4870152 1.5210607 1.5695500 1.5818354 1.6186239 1.6420677 1.6583995 1.6755302 1.7392032 1.7558019 1.7681148 1.7834328 1.8706511 1.8768408 1.9066632 1.9427083 1.9504097 1.9725531 1.9929344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.17778 2056 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141328 -6.5141298 -6.5141069 -6.5141014 -6.5119879 -6.5119864 -6.5116696 -6.5116681 -6.5045749 -6.5045660 -6.5045348 -6.5044924 -5.7619141 -5.7619120 -3.3040558 -3.3040528 -3.2772078 -3.2772070 -3.2565052 -3.2565035 -1.5144138 -1.5141699 -1.5096958 -1.5091187 -1.5078184 -1.5076956 -1.5062099 -1.5057120 -1.5032526 -1.5029286 -1.5027638 -1.5025814 -1.5021734 -1.5021342 -1.5018635 -1.5017695 -1.4991690 -1.4987306 -1.4970516 -1.4966295 -0.2515732 -0.1561777 -0.0985398 -0.0458564 0.2400998 0.2988568 0.3299245 0.4331600 0.4446315 0.4690858 0.4791389 0.4971077 0.5010941 0.5093047 0.5271459 0.5292059 0.5440124 0.5636177 0.6688219 0.7331396 0.7552050 0.7657962 0.7880215 0.8174214 0.8327652 0.9165348 1.0305244 1.1282301 1.1339753 1.2049062 1.2125035 1.2656394 1.2980011 1.3641588 1.4070391 1.4366320 1.4642968 1.4774801 1.5110098 1.5728465 1.5967572 1.6230548 1.6379202 1.6509759 1.6871058 1.7312863 1.7589899 1.7700971 1.8193302 1.8681974 1.8935316 1.9239641 1.9288357 1.9403326 1.9891742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.20000 2057 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141417 -6.5141271 -6.5141164 -6.5141139 -6.5119857 -6.5119828 -6.5116680 -6.5116647 -6.5045749 -6.5045610 -6.5045291 -6.5044905 -5.7619095 -5.7619076 -3.3041329 -3.3041314 -3.2771999 -3.2771993 -3.2564978 -3.2564966 -1.5139669 -1.5137920 -1.5098563 -1.5092828 -1.5072690 -1.5071538 -1.5063358 -1.5058136 -1.5033334 -1.5029290 -1.5028103 -1.5026661 -1.5022384 -1.5019661 -1.5019447 -1.5016451 -1.4991292 -1.4986537 -1.4970012 -1.4966083 -0.2428803 -0.1486748 -0.0900919 -0.0386392 0.2478758 0.3046905 0.3327323 0.4337206 0.4392075 0.4572674 0.4730539 0.4900978 0.4990339 0.5080645 0.5257449 0.5280228 0.5440884 0.5619925 0.6601753 0.7157023 0.7358608 0.7607485 0.7751818 0.8208006 0.8251326 0.9170500 1.0281423 1.1088359 1.1253965 1.1783487 1.1949232 1.2647535 1.3046550 1.3447673 1.4333413 1.4358967 1.4413334 1.4814880 1.5067948 1.5755328 1.6073457 1.6233670 1.6397093 1.6655056 1.7040926 1.7297116 1.7614125 1.7771511 1.8475581 1.8579476 1.8910780 1.9104947 1.9322952 1.9660176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.22222 2058 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141507 -6.5141344 -6.5141225 -6.5141202 -6.5119859 -6.5119799 -6.5116679 -6.5116636 -6.5045739 -6.5045585 -6.5045266 -6.5044893 -5.7619048 -5.7619030 -3.3042150 -3.3042133 -3.2771923 -3.2771916 -3.2564909 -3.2564899 -1.5135484 -1.5134023 -1.5100340 -1.5094634 -1.5068160 -1.5065762 -1.5063329 -1.5059236 -1.5034517 -1.5031013 -1.5027428 -1.5026932 -1.5024233 -1.5019739 -1.5017839 -1.5014914 -1.4990880 -1.4986265 -1.4970013 -1.4965968 -0.2332250 -0.1404299 -0.0807368 -0.0307554 0.2562410 0.3105168 0.3348499 0.4243813 0.4378987 0.4457341 0.4669712 0.4842685 0.4971882 0.5048819 0.5215769 0.5269797 0.5446563 0.5594034 0.6548851 0.7004175 0.7190998 0.7460900 0.7684449 0.8245762 0.8280380 0.9161474 1.0223244 1.0925031 1.1137974 1.1521977 1.1800760 1.2671614 1.3113364 1.3285144 1.4067138 1.4294220 1.4428939 1.4679368 1.5273974 1.5708016 1.6064594 1.6298284 1.6526657 1.6989340 1.7085018 1.7374852 1.7691930 1.7924449 1.8373674 1.8470787 1.8981522 1.9053342 1.9424359 1.9902634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.24444 2059 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141593 -6.5141434 -6.5141306 -6.5141278 -6.5119850 -6.5119776 -6.5116678 -6.5116625 -6.5045741 -6.5045551 -6.5045241 -6.5044890 -5.7619000 -5.7618984 -3.3042992 -3.3042978 -3.2771846 -3.2771838 -3.2564840 -3.2564830 -1.5131571 -1.5130229 -1.5102077 -1.5096714 -1.5067917 -1.5063167 -1.5058689 -1.5057511 -1.5035948 -1.5032706 -1.5028825 -1.5026463 -1.5025882 -1.5019808 -1.5015819 -1.5012999 -1.4990426 -1.4985985 -1.4969693 -1.4966031 -0.2226354 -0.1315126 -0.0705173 -0.0222994 0.2649305 0.3157618 0.3358848 0.4058291 0.4381869 0.4387568 0.4602752 0.4789587 0.4942759 0.5005002 0.5159733 0.5247028 0.5454686 0.5567635 0.6520942 0.6875770 0.7077224 0.7272943 0.7660805 0.8304477 0.8338925 0.9129883 1.0130858 1.0782506 1.1019546 1.1292105 1.1668360 1.2703357 1.3131703 1.3206224 1.3785262 1.4061919 1.4468224 1.4488141 1.5309120 1.5780078 1.6021466 1.6432528 1.6791040 1.6998733 1.7344522 1.7527927 1.7750916 1.8067126 1.8273560 1.8331032 1.8910554 1.9106133 1.9761627 1.9996630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.26667 2060 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141672 -6.5141538 -6.5141434 -6.5141364 -6.5119817 -6.5119797 -6.5116679 -6.5116641 -6.5045761 -6.5045550 -6.5045202 -6.5044888 -5.7618952 -5.7618936 -3.3043844 -3.3043825 -3.2771771 -3.2771760 -3.2564770 -3.2564765 -1.5127826 -1.5126308 -1.5104085 -1.5099153 -1.5069404 -1.5064621 -1.5053031 -1.5052016 -1.5037356 -1.5034599 -1.5031569 -1.5028101 -1.5025386 -1.5019696 -1.5013447 -1.5010813 -1.4989908 -1.4985889 -1.4969812 -1.4966367 -0.2111481 -0.1220171 -0.0594897 -0.0133977 0.2733766 0.3191737 0.3358413 0.3853331 0.4312990 0.4385693 0.4542000 0.4735731 0.4868623 0.4984220 0.5098934 0.5210973 0.5463075 0.5547317 0.6510468 0.6771141 0.7017777 0.7109309 0.7638017 0.8379501 0.8405120 0.9067190 1.0021700 1.0633726 1.0915173 1.1120599 1.1545623 1.2724728 1.3063935 1.3204874 1.3553034 1.3815732 1.4292029 1.4479203 1.5171941 1.5619454 1.6395523 1.6504123 1.6892498 1.7103314 1.7408096 1.7688912 1.7967628 1.8056327 1.8100276 1.8470642 1.8874943 1.9231439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.28889 2061 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141647 -6.5141503 -6.5141469 -6.5119856 -6.5119798 -6.5116682 -6.5116645 -6.5045762 -6.5045533 -6.5045180 -6.5044893 -5.7618904 -5.7618890 -3.3044682 -3.3044656 -3.2771699 -3.2771686 -3.2564702 -3.2564693 -1.5124678 -1.5123210 -1.5106119 -1.5101674 -1.5071510 -1.5066175 -1.5047337 -1.5046393 -1.5038894 -1.5035974 -1.5033438 -1.5030072 -1.5024746 -1.5019821 -1.5010929 -1.5008709 -1.4989506 -1.4985720 -1.4970020 -1.4966481 -0.1988119 -0.1120716 -0.0477287 -0.0042253 0.2800899 0.3186890 0.3358511 0.3665986 0.4215876 0.4371953 0.4508002 0.4681277 0.4762896 0.4980169 0.5043335 0.5165733 0.5469715 0.5533566 0.6511060 0.6692640 0.6971717 0.7014630 0.7609043 0.8460124 0.8475358 0.8968782 0.9917308 1.0472747 1.0811578 1.1022049 1.1441209 1.2716342 1.2989999 1.3076624 1.3468870 1.3598531 1.4134389 1.4438410 1.5074825 1.5390777 1.6512184 1.6804500 1.6890189 1.7126705 1.7411277 1.7674119 1.8054736 1.8102398 1.8338278 1.8585317 1.8898858 1.9538442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.31111 2062 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141858 -6.5141754 -6.5141586 -6.5141553 -6.5119818 -6.5119785 -6.5116679 -6.5116636 -6.5045744 -6.5045519 -6.5045146 -6.5044858 -5.7618857 -5.7618844 -3.3045488 -3.3045461 -3.2771620 -3.2771612 -3.2564629 -3.2564622 -1.5121955 -1.5119741 -1.5107464 -1.5103944 -1.5072830 -1.5067939 -1.5043987 -1.5040959 -1.5039556 -1.5035781 -1.5035238 -1.5031502 -1.5023840 -1.5019488 -1.5007958 -1.5006413 -1.4989525 -1.4985154 -1.4969561 -1.4966261 -0.1856890 -0.1018511 -0.0353382 0.0049840 0.2811202 0.3156097 0.3361523 0.3517801 0.4085653 0.4360366 0.4483678 0.4636537 0.4654390 0.4969562 0.5007489 0.5117462 0.5472132 0.5524994 0.6517479 0.6639885 0.6895265 0.7021999 0.7574045 0.8527914 0.8551880 0.8840829 0.9830053 1.0317880 1.0707822 1.0969905 1.1372157 1.2644178 1.2801772 1.2962814 1.3412904 1.3497470 1.4042375 1.4359572 1.5024717 1.5183684 1.6415693 1.6816760 1.7092569 1.7129395 1.7325333 1.7660469 1.8158365 1.8229877 1.8440628 1.8943392 1.9062865 1.9861637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.29167 0.22727 0.33333 2063 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141941 -6.5141878 -6.5141700 -6.5141653 -6.5119829 -6.5119795 -6.5116682 -6.5116644 -6.5045761 -6.5045522 -6.5045124 -6.5044856 -5.7618814 -5.7618802 -3.3046249 -3.3046234 -3.2771549 -3.2771542 -3.2564566 -3.2564562 -1.5119657 -1.5116848 -1.5109272 -1.5106064 -1.5074237 -1.5070216 -1.5043632 -1.5041032 -1.5037961 -1.5037052 -1.5032918 -1.5031386 -1.5023175 -1.5019538 -1.5005356 -1.5003821 -1.4989097 -1.4985190 -1.4969489 -1.4966769 -0.1718646 -0.0915986 -0.0224607 0.0139189 0.2725651 0.3134851 0.3346240 0.3428317 0.3939695 0.4356462 0.4441907 0.4545320 0.4634463 0.4936265 0.5000140 0.5074339 0.5467546 0.5521415 0.6525366 0.6610043 0.6852353 0.7052253 0.7537081 0.8573666 0.8584867 0.8737299 0.9762378 1.0193607 1.0600307 1.0950182 1.1341266 1.2478058 1.2559285 1.2898323 1.3282368 1.3523950 1.4019740 1.4299354 1.4861054 1.5147876 1.6242237 1.6755319 1.6952533 1.7074307 1.7371989 1.7865732 1.8104268 1.8300954 1.8812427 1.9144452 1.9482115 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.35556 2064 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5141954 -6.5141785 -6.5141757 -6.5119827 -6.5119815 -6.5116672 -6.5116654 -6.5045773 -6.5045506 -6.5045123 -6.5044847 -5.7618774 -5.7618763 -3.3046956 -3.3046936 -3.2771482 -3.2771479 -3.2564505 -3.2564501 -1.5118250 -1.5114537 -1.5110637 -1.5107077 -1.5075692 -1.5072026 -1.5044449 -1.5042857 -1.5039593 -1.5038140 -1.5028175 -1.5028032 -1.5022632 -1.5019205 -1.5002825 -1.5001299 -1.4988783 -1.4984912 -1.4969270 -1.4967319 -0.1574522 -0.0816549 -0.0092976 0.0221875 0.2583649 0.3065871 0.3299906 0.3426781 0.3795431 0.4335094 0.4416915 0.4460905 0.4651662 0.4900245 0.4988974 0.5048065 0.5456364 0.5521449 0.6532669 0.6598192 0.6840138 0.7091276 0.7505393 0.8449877 0.8599997 0.8775398 0.9713230 1.0118831 1.0490314 1.0966294 1.1331271 1.2251774 1.2320705 1.2834784 1.3150941 1.3566303 1.4046444 1.4297440 1.4648885 1.5204150 1.6045620 1.6565462 1.6756707 1.7118520 1.7346258 1.7803224 1.8321871 1.8486028 1.9080398 1.9477810 1.9740662 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.37778 2065 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142075 -6.5142040 -6.5141841 -6.5141806 -6.5119820 -6.5119806 -6.5116669 -6.5116641 -6.5045771 -6.5045495 -6.5045103 -6.5044832 -5.7618737 -5.7618727 -3.3047584 -3.3047568 -3.2771425 -3.2771417 -3.2564451 -3.2564450 -1.5117841 -1.5112208 -1.5111999 -1.5106903 -1.5076145 -1.5073772 -1.5045457 -1.5044171 -1.5041002 -1.5039506 -1.5024836 -1.5023845 -1.5020642 -1.5018630 -1.5000224 -1.4998782 -1.4988234 -1.4985022 -1.4969160 -1.4967357 -0.1426052 -0.0724924 0.0038665 0.0293413 0.2435809 0.2944307 0.3211176 0.3479723 0.3672326 0.4287568 0.4395566 0.4438818 0.4678168 0.4865863 0.4966075 0.5039256 0.5442139 0.5522124 0.6539984 0.6597647 0.6850823 0.7129723 0.7488302 0.8270169 0.8591179 0.8843753 0.9683762 1.0099966 1.0396699 1.1011791 1.1320241 1.2019341 1.2081755 1.2773564 1.2999327 1.3628977 1.4106142 1.4297686 1.4514765 1.5265560 1.5862096 1.6330132 1.6543193 1.7205711 1.7271837 1.7706101 1.8452481 1.8776239 1.9343785 1.9653672 1.9932512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.40000 2066 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142133 -6.5141883 -6.5141843 -6.5119790 -6.5119787 -6.5116684 -6.5116635 -6.5045773 -6.5045504 -6.5045088 -6.5044804 -5.7618705 -5.7618697 -3.3048131 -3.3048114 -3.2771375 -3.2771365 -3.2564409 -3.2564399 -1.5117508 -1.5113171 -1.5110347 -1.5106021 -1.5077219 -1.5075310 -1.5046506 -1.5045303 -1.5042031 -1.5040870 -1.5023742 -1.5020844 -1.5018440 -1.5016979 -1.4997673 -1.4996539 -1.4987865 -1.4985266 -1.4968607 -1.4967430 -0.1275365 -0.0647544 0.0166147 0.0349782 0.2307401 0.2807926 0.3097470 0.3446610 0.3659993 0.4247093 0.4350299 0.4477917 0.4703847 0.4831780 0.4944769 0.5032651 0.5429023 0.5521189 0.6548542 0.6601932 0.6877605 0.7161266 0.7492358 0.8087041 0.8553896 0.8896554 0.9673547 1.0132756 1.0342644 1.1070887 1.1288658 1.1796957 1.1861792 1.2733516 1.2825287 1.3709854 1.4093896 1.4276744 1.4571992 1.5275159 1.5745661 1.6088409 1.6323808 1.7128204 1.7305458 1.7680017 1.8554089 1.8971397 1.9559853 1.9706006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.42222 2067 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142195 -6.5141940 -6.5141915 -6.5119792 -6.5119787 -6.5116672 -6.5116636 -6.5045773 -6.5045498 -6.5045098 -6.5044803 -5.7618680 -5.7618672 -3.3048592 -3.3048566 -3.2771335 -3.2771323 -3.2564376 -3.2564365 -1.5117868 -1.5114388 -1.5109017 -1.5105352 -1.5077643 -1.5076405 -1.5047342 -1.5046607 -1.5043198 -1.5042325 -1.5023345 -1.5020002 -1.5015711 -1.5014587 -1.4995838 -1.4994797 -1.4987405 -1.4985210 -1.4968963 -1.4967561 -0.1125410 -0.0592602 0.0283101 0.0389675 0.2209939 0.2675754 0.2986141 0.3318309 0.3746040 0.4214759 0.4325382 0.4523691 0.4721033 0.4797168 0.4931987 0.5021163 0.5420631 0.5517664 0.6557784 0.6607224 0.6914709 0.7187045 0.7514934 0.7911709 0.8502132 0.8920779 0.9678184 1.0209962 1.0342732 1.1116730 1.1220543 1.1571384 1.1716735 1.2637435 1.2730268 1.3759054 1.3990955 1.4392930 1.4704622 1.5178361 1.5749709 1.5850133 1.6110536 1.6947848 1.7406329 1.7691780 1.8645277 1.9061138 1.9537440 1.9961012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.44444 2068 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142247 -6.5142213 -6.5141980 -6.5141929 -6.5119783 -6.5119753 -6.5116648 -6.5116630 -6.5045753 -6.5045492 -6.5045061 -6.5044780 -5.7618659 -5.7618654 -3.3048928 -3.3048917 -3.2771302 -3.2771290 -3.2564343 -3.2564328 -1.5117793 -1.5115047 -1.5107948 -1.5104419 -1.5078211 -1.5077038 -1.5047803 -1.5047119 -1.5043802 -1.5042283 -1.5022938 -1.5019291 -1.5013356 -1.5012411 -1.4994339 -1.4993449 -1.4987022 -1.4984859 -1.4968603 -1.4967670 -0.0980307 -0.0568992 0.0375649 0.0421149 0.2146081 0.2559039 0.2902032 0.3180516 0.3840397 0.4182466 0.4321422 0.4569751 0.4722013 0.4765492 0.4929301 0.5004919 0.5418781 0.5511431 0.6566424 0.6611707 0.6956095 0.7215288 0.7544004 0.7751941 0.8453370 0.8914682 0.9693861 1.0323985 1.0396288 1.1075724 1.1148332 1.1354743 1.1683711 1.2449848 1.2761335 1.3663036 1.4047298 1.4538424 1.4858517 1.5026821 1.5619275 1.5788582 1.5952924 1.6760142 1.7500894 1.7710230 1.8725012 1.9059589 1.9578802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.46667 2069 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142268 -6.5141999 -6.5141952 -6.5119780 -6.5119750 -6.5116662 -6.5116631 -6.5045751 -6.5045492 -6.5045045 -6.5044775 -5.7618645 -5.7618642 -3.3049163 -3.3049153 -3.2771280 -3.2771268 -3.2564322 -3.2564309 -1.5118100 -1.5115612 -1.5107349 -1.5103913 -1.5078762 -1.5077856 -1.5048352 -1.5047471 -1.5044203 -1.5043040 -1.5022683 -1.5018967 -1.5011769 -1.5010900 -1.4993317 -1.4992738 -1.4986700 -1.4984875 -1.4968395 -1.4967831 -0.0845761 -0.0583620 0.0410242 0.0473402 0.2111536 0.2468422 0.2862345 0.3055463 0.3922654 0.4148019 0.4331570 0.4610816 0.4701305 0.4745667 0.4934449 0.4987342 0.5422082 0.5503745 0.6573077 0.6614639 0.6993331 0.7253087 0.7563180 0.7620288 0.8419909 0.8891004 0.9714228 1.0461184 1.0494926 1.0932638 1.1060259 1.1207769 1.1743510 1.2272467 1.2814565 1.3529160 1.4178762 1.4651575 1.4896381 1.5039554 1.5402522 1.5645045 1.6016628 1.6579799 1.7581195 1.7718523 1.8791930 1.9009279 1.9673818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.48889 2070 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142288 -6.5142030 -6.5142006 -6.5119809 -6.5119764 -6.5116665 -6.5116628 -6.5045751 -6.5045487 -6.5045077 -6.5044761 -5.7618638 -5.7618637 -3.3049281 -3.3049275 -3.2771274 -3.2771258 -3.2564311 -3.2564297 -1.5118354 -1.5116519 -1.5106991 -1.5103670 -1.5079081 -1.5078220 -1.5048602 -1.5047750 -1.5044727 -1.5043625 -1.5022636 -1.5019089 -1.5011090 -1.5010153 -1.4992845 -1.4992467 -1.4986450 -1.4984680 -1.4968675 -1.4968227 -0.0729728 -0.0637596 0.0417421 0.0511474 0.2098011 0.2417219 0.2868919 0.2962094 0.3978113 0.4118241 0.4342911 0.4641604 0.4675513 0.4735017 0.4942106 0.4973652 0.5426218 0.5497869 0.6576664 0.6616013 0.7015793 0.7294384 0.7512832 0.7588959 0.8404630 0.8871013 0.9728628 1.0592794 1.0621865 1.0792222 1.0900555 1.1166798 1.1834453 1.2132160 1.2860234 1.3440337 1.4304957 1.4605374 1.4978164 1.5141364 1.5264439 1.5464491 1.6131770 1.6432520 1.7635357 1.7713412 1.8841959 1.8958079 1.9776713 1.9973300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 62.5592761039734 Maximum CPU time: 60.6900000000000