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 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 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= 0.25000 0.36364 0.00000 1841 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140884 -6.5140590 -6.5140508 -6.5119991 -6.5119866 -6.5116757 -6.5116689 -6.5045767 -6.5045682 -6.5045470 -6.5045030 -5.7619332 -5.7619315 -3.3037148 -3.3037112 -3.2772405 -3.2772388 -3.2565343 -3.2565314 -1.5162392 -1.5160287 -1.5102801 -1.5101639 -1.5086531 -1.5082457 -1.5054444 -1.5050727 -1.5035632 -1.5031769 -1.5028575 -1.5023513 -1.5017379 -1.5016115 -1.5014307 -1.5013047 -1.4991730 -1.4989079 -1.4971358 -1.4967687 -0.2725367 -0.2135020 -0.1168834 -0.0798690 0.2371825 0.2737200 0.3630647 0.3940806 0.4459983 0.4839344 0.4938015 0.4989261 0.5094301 0.5157235 0.5244593 0.5315064 0.5449463 0.5533117 0.7159259 0.7372172 0.8174988 0.8214767 0.8906624 0.8939090 0.9905898 1.0170241 1.0230082 1.0907477 1.1525861 1.1773971 1.2860389 1.3130895 1.3391390 1.3759364 1.4530470 1.4647261 1.4768124 1.4944863 1.5263976 1.5640846 1.5783072 1.5922237 1.5983570 1.6387398 1.6453810 1.6741703 1.7002185 1.7225439 1.7808108 1.7935855 1.8035126 1.8377947 1.9082455 1.9136663 1.9419360 1.9723245 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) : 0.2 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.02222 1842 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140887 -6.5140575 -6.5140537 -6.5119987 -6.5119849 -6.5116739 -6.5116679 -6.5045761 -6.5045677 -6.5045444 -6.5045019 -5.7619329 -5.7619311 -3.3037210 -3.3037168 -3.2772399 -3.2772382 -3.2565337 -3.2565308 -1.5161982 -1.5160012 -1.5102334 -1.5101376 -1.5086432 -1.5082798 -1.5054125 -1.5050678 -1.5035423 -1.5031592 -1.5028505 -1.5023476 -1.5017264 -1.5016074 -1.5014368 -1.5013128 -1.4991431 -1.4988967 -1.4971304 -1.4967392 -0.2720177 -0.2130074 -0.1163995 -0.0794142 0.2376355 0.2741554 0.3634178 0.3942597 0.4456861 0.4827660 0.4943454 0.4998846 0.5089638 0.5151833 0.5248537 0.5317905 0.5449951 0.5531923 0.7160193 0.7374349 0.8118010 0.8223517 0.8830359 0.8963432 0.9826940 1.0106114 1.0246712 1.0918580 1.1592973 1.1848859 1.2886589 1.3123573 1.3422497 1.3779028 1.4420166 1.4479730 1.4792695 1.5061015 1.5260466 1.5591901 1.5745805 1.5953172 1.5981274 1.6363963 1.6509101 1.6787327 1.7045029 1.7281230 1.7735862 1.7906434 1.8054364 1.8495749 1.9016530 1.9189226 1.9331432 1.9824927 1.9994840 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) : 0.2 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.04444 1843 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140945 -6.5140578 -6.5140560 -6.5119971 -6.5119840 -6.5116734 -6.5116697 -6.5045755 -6.5045705 -6.5045427 -6.5045022 -5.7619319 -5.7619301 -3.3037387 -3.3037342 -3.2772382 -3.2772367 -3.2565323 -3.2565292 -1.5161082 -1.5159203 -1.5100817 -1.5100486 -1.5086831 -1.5082982 -1.5054214 -1.5051307 -1.5035236 -1.5031354 -1.5028549 -1.5023438 -1.5017805 -1.5016963 -1.5014749 -1.5013399 -1.4991516 -1.4988757 -1.4971174 -1.4967416 -0.2704618 -0.2115247 -0.1149493 -0.0780523 0.2389905 0.2754563 0.3644627 0.3947846 0.4447887 0.4799517 0.4958440 0.5019267 0.5078603 0.5137888 0.5258326 0.5324078 0.5451476 0.5528227 0.7162754 0.7380463 0.7976436 0.8230790 0.8671262 0.8982365 0.9630808 0.9934593 1.0275867 1.0945646 1.1777740 1.2046476 1.2932063 1.3097948 1.3492275 1.3831713 1.4174340 1.4340473 1.4756607 1.5064996 1.5172721 1.5596793 1.5714835 1.5905074 1.6123535 1.6325412 1.6562037 1.6926576 1.7137466 1.7391474 1.7616819 1.7938616 1.8107548 1.8562260 1.9091679 1.9123825 1.9332122 1.9677028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.06667 1844 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140944 -6.5140627 -6.5140622 -6.5119945 -6.5119889 -6.5116717 -6.5116698 -6.5045760 -6.5045690 -6.5045449 -6.5045023 -5.7619301 -5.7619285 -3.3037675 -3.3037632 -3.2772352 -3.2772341 -3.2565301 -3.2565269 -1.5159727 -1.5157285 -1.5098698 -1.5098409 -1.5087850 -1.5083806 -1.5054725 -1.5051783 -1.5034989 -1.5030813 -1.5028600 -1.5023413 -1.5018435 -1.5018000 -1.5015613 -1.5014047 -1.4991505 -1.4988437 -1.4971413 -1.4967249 -0.2678708 -0.2090576 -0.1125362 -0.0757891 0.2412332 0.2776067 0.3661520 0.3956278 0.4434022 0.4763996 0.4980835 0.5028789 0.5075701 0.5120022 0.5270467 0.5327885 0.5454309 0.5521845 0.7166674 0.7388524 0.7778239 0.8224321 0.8469899 0.8998364 0.9370808 0.9694616 1.0303268 1.0978763 1.2042990 1.2312183 1.2899149 1.3063139 1.3532711 1.3887959 1.3956890 1.4385281 1.4662831 1.4795859 1.5125074 1.5533101 1.5662101 1.6005781 1.6275577 1.6334960 1.6582011 1.7064219 1.7219820 1.7416264 1.7707835 1.7988738 1.8173608 1.8534092 1.8994785 1.9351129 1.9406124 1.9484040 1.9974067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.08889 1845 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5141013 -6.5140700 -6.5140682 -6.5119952 -6.5119892 -6.5116730 -6.5116705 -6.5045774 -6.5045687 -6.5045444 -6.5045048 -5.7619279 -5.7619263 -3.3038070 -3.3038037 -3.2772316 -3.2772305 -3.2565269 -3.2565245 -1.5157456 -1.5155167 -1.5095916 -1.5095515 -1.5088855 -1.5085040 -1.5055684 -1.5052893 -1.5034347 -1.5030349 -1.5028548 -1.5023355 -1.5020181 -1.5018662 -1.5016477 -1.5015143 -1.4991758 -1.4988357 -1.4971421 -1.4967252 -0.2642485 -0.2056122 -0.1091667 -0.0726331 0.2443417 0.2805791 0.3683953 0.3967402 0.4416459 0.4725663 0.4998688 0.5020246 0.5083220 0.5112035 0.5281751 0.5322528 0.5457890 0.5513584 0.7171074 0.7387904 0.7560519 0.8116855 0.8342305 0.9000970 0.9089579 0.9422053 1.0327978 1.1012349 1.2323928 1.2581636 1.2764918 1.3001937 1.3485649 1.3765215 1.4077169 1.4494571 1.4508962 1.4641072 1.5009588 1.5455062 1.5623158 1.6003667 1.6261230 1.6580510 1.6610765 1.7143870 1.7284972 1.7486476 1.7673819 1.8159104 1.8301424 1.8543245 1.8954401 1.9185244 1.9591653 1.9684056 1.9881784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.11111 1846 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5141043 -6.5140747 -6.5140731 -6.5119938 -6.5119885 -6.5116726 -6.5116685 -6.5045761 -6.5045657 -6.5045414 -6.5045035 -5.7619250 -5.7619235 -3.3038560 -3.3038528 -3.2772268 -3.2772257 -3.2565216 -3.2565202 -1.5154580 -1.5152353 -1.5092508 -1.5091611 -1.5089674 -1.5086149 -1.5056470 -1.5054037 -1.5033457 -1.5029955 -1.5028088 -1.5023209 -1.5021073 -1.5018988 -1.5016717 -1.5015977 -1.4991531 -1.4988037 -1.4971242 -1.4967115 -0.2596004 -0.2011967 -0.1048502 -0.0685980 0.2482816 0.2843331 0.3710312 0.3980821 0.4396127 0.4686570 0.4973334 0.5041332 0.5070285 0.5132451 0.5285471 0.5305197 0.5458857 0.5506823 0.7174040 0.7277513 0.7444249 0.7889872 0.8330980 0.8772469 0.8985919 0.9183646 1.0350399 1.1044037 1.2351561 1.2702082 1.2761991 1.2999211 1.3379293 1.3781226 1.4136015 1.4280667 1.4448476 1.4830286 1.4965774 1.5418321 1.5623258 1.5888250 1.6255148 1.6609779 1.6802579 1.7212405 1.7326282 1.7479429 1.7681343 1.8234034 1.8531664 1.8658258 1.8976572 1.9070048 1.9654668 1.9888810 1.9997206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.13333 1847 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5141126 -6.5140855 -6.5140821 -6.5119933 -6.5119892 -6.5116717 -6.5116692 -6.5045762 -6.5045638 -6.5045415 -6.5045047 -5.7619217 -5.7619202 -3.3039142 -3.3039128 -3.2772215 -3.2772202 -3.2565168 -3.2565158 -1.5151324 -1.5149325 -1.5092147 -1.5088712 -1.5087756 -1.5087063 -1.5058014 -1.5055213 -1.5032719 -1.5030158 -1.5027353 -1.5023399 -1.5022145 -1.5019821 -1.5018634 -1.5017039 -1.4991338 -1.4987988 -1.4971139 -1.4967191 -0.2539344 -0.1958244 -0.0995998 -0.0637041 0.2530011 0.2888068 0.3737757 0.3996333 0.4373169 0.4647672 0.4935188 0.5031384 0.5086205 0.5151181 0.5254975 0.5297969 0.5452081 0.5506417 0.7071386 0.7169952 0.7415142 0.7678952 0.8305266 0.8516975 0.8765763 0.9135414 1.0369671 1.1071596 1.2113488 1.2483508 1.2826876 1.3236081 1.3300471 1.3846643 1.4068129 1.4235605 1.4294995 1.4972945 1.5125322 1.5445137 1.5670880 1.5803973 1.6268380 1.6597588 1.6806989 1.7182424 1.7331932 1.7539532 1.7802716 1.8277420 1.8560621 1.8877368 1.9018401 1.9265567 1.9672503 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)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.15556 1848 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141219 -6.5140913 -6.5140885 -6.5119885 -6.5119871 -6.5116713 -6.5116678 -6.5045741 -6.5045582 -6.5045393 -6.5045050 -5.7619179 -5.7619165 -3.3039810 -3.3039790 -3.2772147 -3.2772140 -3.2565106 -3.2565102 -1.5147662 -1.5145786 -1.5093705 -1.5089540 -1.5083188 -1.5082702 -1.5059039 -1.5056477 -1.5032125 -1.5029874 -1.5026079 -1.5024702 -1.5022638 -1.5020697 -1.5018687 -1.5017653 -1.4991051 -1.4987689 -1.4970976 -1.4966843 -0.2472609 -0.1895116 -0.0934329 -0.0579776 0.2584279 0.2939174 0.3761515 0.4014830 0.4346463 0.4609495 0.4889589 0.5001261 0.5107342 0.5135675 0.5229238 0.5287299 0.5440127 0.5510693 0.6886740 0.7136406 0.7330426 0.7573126 0.8115564 0.8406731 0.8534690 0.9158254 1.0382965 1.1090469 1.1842571 1.2205256 1.2730726 1.3053092 1.3640154 1.3841264 1.3937912 1.4106217 1.4480218 1.4965948 1.5281332 1.5559960 1.5784012 1.5882361 1.6268750 1.6518560 1.6780919 1.7136703 1.7223302 1.7584195 1.8032687 1.8312206 1.8488526 1.9091692 1.9200335 1.9604642 1.9797132 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.17778 1849 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141273 -6.5140992 -6.5140983 -6.5119869 -6.5119858 -6.5116697 -6.5116682 -6.5045736 -6.5045556 -6.5045361 -6.5045062 -5.7619137 -5.7619124 -3.3040538 -3.3040530 -3.2772078 -3.2772073 -3.2565046 -3.2565036 -1.5143813 -1.5142073 -1.5095531 -1.5091499 -1.5077960 -1.5077167 -1.5060637 -1.5057465 -1.5032317 -1.5029710 -1.5026391 -1.5025314 -1.5022273 -1.5021926 -1.5018320 -1.5017998 -1.4990884 -1.4986970 -1.4970690 -1.4967244 -0.2395933 -0.1822815 -0.0863744 -0.0514550 0.2644529 0.2995386 0.3774264 0.4038186 0.4312106 0.4571645 0.4834432 0.4956192 0.5049187 0.5137676 0.5239095 0.5260062 0.5430370 0.5515271 0.6741798 0.7027840 0.7261180 0.7531834 0.7872265 0.8205247 0.8512502 0.9191035 1.0384478 1.1089492 1.1584422 1.1932972 1.2526083 1.2838722 1.3667334 1.3790712 1.3920270 1.4101325 1.4798228 1.4919153 1.5384773 1.5636918 1.5904824 1.6164961 1.6195142 1.6405472 1.6849524 1.7092725 1.7182639 1.7573920 1.8001212 1.8373653 1.8693636 1.9189524 1.9529451 1.9905411 1.9963598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.20000 1850 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141431 -6.5141349 -6.5141146 -6.5141118 -6.5119874 -6.5119846 -6.5116682 -6.5116660 -6.5045708 -6.5045526 -6.5045352 -6.5045061 -5.7619093 -5.7619080 -3.3041333 -3.3041318 -3.2772004 -3.2771998 -3.2564981 -3.2564967 -1.5139679 -1.5138473 -1.5097635 -1.5093900 -1.5072742 -1.5072074 -1.5062232 -1.5058883 -1.5033442 -1.5030356 -1.5028050 -1.5025577 -1.5023304 -1.5021048 -1.5018335 -1.5017079 -1.4990560 -1.4986711 -1.4970118 -1.4967226 -0.2309496 -0.1741638 -0.0784548 -0.0441857 0.2709101 0.3054895 0.3767399 0.4066939 0.4262584 0.4532484 0.4766415 0.4878117 0.4989589 0.5135482 0.5214037 0.5254468 0.5426340 0.5520339 0.6638975 0.6890702 0.7224401 0.7452423 0.7672348 0.8032746 0.8550430 0.9223810 1.0364344 1.1040843 1.1371102 1.1694310 1.2275141 1.2614684 1.3369120 1.3801172 1.3931660 1.4121382 1.5051620 1.5081079 1.5433857 1.5688974 1.5988050 1.6120156 1.6278724 1.6512353 1.6893534 1.7061229 1.7385689 1.7537996 1.7851813 1.8421345 1.9082034 1.9233638 1.9890040 1.9998201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 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 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.22222 1851 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141524 -6.5141410 -6.5141247 -6.5141220 -6.5119883 -6.5119823 -6.5116664 -6.5116641 -6.5045701 -6.5045485 -6.5045322 -6.5045047 -5.7619046 -5.7619034 -3.3042152 -3.3042143 -3.2771923 -3.2771918 -3.2564913 -3.2564898 -1.5135295 -1.5134427 -1.5099687 -1.5096031 -1.5068156 -1.5066905 -1.5062505 -1.5060145 -1.5034695 -1.5031526 -1.5029756 -1.5026284 -1.5024015 -1.5020001 -1.5017374 -1.5015465 -1.4990005 -1.4986338 -1.4969963 -1.4967539 -0.2213533 -0.1651983 -0.0697160 -0.0362348 0.2775283 0.3114808 0.3734069 0.4085968 0.4197723 0.4488886 0.4690944 0.4788829 0.4952841 0.5100995 0.5166853 0.5255124 0.5427276 0.5530059 0.6573036 0.6780557 0.7157608 0.7324108 0.7526325 0.7966925 0.8596259 0.9249767 1.0310382 1.0908454 1.1237961 1.1505341 1.2018695 1.2401586 1.3069576 1.3691274 1.3931925 1.4098742 1.5108297 1.5324574 1.5524604 1.5729314 1.6004009 1.6082962 1.6335789 1.6737857 1.6867954 1.7259780 1.7383298 1.7724522 1.7846091 1.8466054 1.9231254 1.9446680 1.9972935 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)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.24444 1852 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141612 -6.5141506 -6.5141350 -6.5141337 -6.5119880 -6.5119809 -6.5116643 -6.5116615 -6.5045688 -6.5045451 -6.5045309 -6.5044996 -5.7618998 -5.7618986 -3.3043000 -3.3042987 -3.2771839 -3.2771838 -3.2564840 -3.2564829 -1.5131293 -1.5130436 -1.5101668 -1.5098495 -1.5067359 -1.5064648 -1.5058854 -1.5057949 -1.5036185 -1.5033070 -1.5031496 -1.5027928 -1.5023790 -1.5019824 -1.5015016 -1.5013398 -1.4989711 -1.4985793 -1.4969729 -1.4967262 -0.2108347 -0.1554392 -0.0602126 -0.0276913 0.2838179 0.3170064 0.3671489 0.4012838 0.4185636 0.4441173 0.4625086 0.4712955 0.4924151 0.5040053 0.5116462 0.5235997 0.5431969 0.5547831 0.6535403 0.6707687 0.7043227 0.7187691 0.7445573 0.7979556 0.8641114 0.9260286 1.0217614 1.0724208 1.1167248 1.1347529 1.1785473 1.2219467 1.2781038 1.3461995 1.3966324 1.4086409 1.5001000 1.5321055 1.5636185 1.5819407 1.6017652 1.6119053 1.6601399 1.6803901 1.6921645 1.7237094 1.7641435 1.7784182 1.8221431 1.8510979 1.9208242 1.9525090 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.26667 1853 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141611 -6.5141466 -6.5141421 -6.5119871 -6.5119826 -6.5116640 -6.5116614 -6.5045693 -6.5045419 -6.5045305 -6.5044985 -5.7618950 -5.7618938 -3.3043851 -3.3043833 -3.2771763 -3.2771760 -3.2564770 -3.2564760 -1.5127683 -1.5126422 -1.5103821 -1.5100841 -1.5068669 -1.5065772 -1.5053331 -1.5052314 -1.5038049 -1.5034950 -1.5033142 -1.5029725 -1.5023252 -1.5019528 -1.5012746 -1.5011098 -1.4989382 -1.4985639 -1.4969748 -1.4967341 -0.1994338 -0.1449577 -0.0500182 -0.0186739 0.2888029 0.3210448 0.3585393 0.3867167 0.4204326 0.4400343 0.4570538 0.4658370 0.4899748 0.4971930 0.5053339 0.5197758 0.5439624 0.5571489 0.6517590 0.6665594 0.6930740 0.7054115 0.7421445 0.8028616 0.8678480 0.9243732 1.0099445 1.0541546 1.1128651 1.1176161 1.1597038 1.2078862 1.2517625 1.3202751 1.3928648 1.4120430 1.4861963 1.5223269 1.5467726 1.5900048 1.6109886 1.6328412 1.6708083 1.6903554 1.7159746 1.7216991 1.7780614 1.8122687 1.8478316 1.8697997 1.9199771 1.9386768 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.28889 1854 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141772 -6.5141690 -6.5141546 -6.5141512 -6.5119833 -6.5119813 -6.5116620 -6.5116614 -6.5045662 -6.5045392 -6.5045301 -6.5044966 -5.7618903 -5.7618892 -3.3044682 -3.3044672 -3.2771685 -3.2771681 -3.2564697 -3.2564689 -1.5124060 -1.5122994 -1.5105396 -1.5102663 -1.5070204 -1.5067521 -1.5048048 -1.5046353 -1.5039413 -1.5036286 -1.5034633 -1.5031748 -1.5022665 -1.5019394 -1.5010113 -1.5008620 -1.4988895 -1.4985507 -1.4969437 -1.4966921 -0.1872037 -0.1338515 -0.0392317 -0.0093454 0.2904496 0.3214340 0.3502390 0.3714732 0.4184758 0.4387840 0.4529461 0.4621325 0.4872486 0.4904872 0.4989007 0.5146940 0.5449099 0.5595778 0.6512726 0.6639976 0.6851076 0.6953248 0.7420229 0.8093988 0.8701540 0.9188118 0.9980691 1.0386930 1.0959464 1.1122827 1.1456777 1.1954206 1.2312062 1.2944511 1.3801522 1.4186680 1.4710763 1.5136115 1.5286027 1.5851134 1.6200155 1.6468462 1.6727778 1.7124712 1.7185265 1.7647444 1.7835360 1.8435266 1.8627890 1.8960098 1.9218938 1.9367980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.31111 1855 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141841 -6.5141788 -6.5141613 -6.5141566 -6.5119838 -6.5119820 -6.5116643 -6.5116614 -6.5045679 -6.5045401 -6.5045283 -6.5044982 -5.7618857 -5.7618847 -3.3045497 -3.3045473 -3.2771613 -3.2771610 -3.2564638 -3.2564627 -1.5121324 -1.5119743 -1.5107085 -1.5104469 -1.5071866 -1.5069335 -1.5043745 -1.5041822 -1.5039982 -1.5037812 -1.5035209 -1.5032816 -1.5022591 -1.5019181 -1.5007570 -1.5006361 -1.4988572 -1.4985433 -1.4969808 -1.4967054 -0.1742131 -0.1222570 -0.0279859 0.0000752 0.2855946 0.3158290 0.3457285 0.3590455 0.4121853 0.4391781 0.4515019 0.4589609 0.4803577 0.4878462 0.4939091 0.5092931 0.5458970 0.5616016 0.6515623 0.6617963 0.6801385 0.6909630 0.7427010 0.8164342 0.8704379 0.9090231 0.9878350 1.0272520 1.0741252 1.1101171 1.1369197 1.1788849 1.2205812 1.2705610 1.3622559 1.4228668 1.4555886 1.5021228 1.5204229 1.5722081 1.6293856 1.6526967 1.6767960 1.7124557 1.7510673 1.7862643 1.8138920 1.8451071 1.9000422 1.9027151 1.9137906 1.9736541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.33333 1856 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141865 -6.5141702 -6.5141661 -6.5119838 -6.5119822 -6.5116623 -6.5116605 -6.5045663 -6.5045389 -6.5045259 -6.5044958 -5.7618812 -5.7618804 -3.3046249 -3.3046235 -3.2771539 -3.2771539 -3.2564569 -3.2564561 -1.5118857 -1.5117000 -1.5108786 -1.5106561 -1.5073386 -1.5070671 -1.5043793 -1.5041400 -1.5039224 -1.5038203 -1.5032682 -1.5031372 -1.5022106 -1.5018611 -1.5004820 -1.5003710 -1.4988166 -1.4985304 -1.4969667 -1.4966967 -0.1605581 -0.1103631 -0.0164654 0.0092952 0.2735094 0.3045868 0.3431216 0.3521266 0.4045548 0.4382263 0.4519915 0.4560186 0.4739399 0.4865272 0.4906621 0.5046619 0.5468330 0.5629374 0.6521928 0.6600044 0.6768713 0.6926540 0.7436963 0.8226832 0.8685882 0.8964246 0.9792010 1.0198739 1.0535086 1.1053317 1.1337440 1.1597249 1.2157626 1.2513674 1.3418820 1.4174498 1.4439055 1.4897627 1.5234555 1.5544603 1.6389084 1.6602049 1.6819729 1.7104100 1.7622863 1.8105867 1.8341128 1.8674016 1.9009757 1.9087157 1.9445044 1.9807689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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 = 0.3 K= 0.25000 0.36364 0.35556 1857 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141932 -6.5141768 -6.5141746 -6.5119860 -6.5119826 -6.5116617 -6.5116596 -6.5045673 -6.5045371 -6.5045238 -6.5044929 -5.7618772 -5.7618764 -3.3046956 -3.3046936 -3.2771474 -3.2771473 -3.2564510 -3.2564497 -1.5117557 -1.5114769 -1.5110228 -1.5107331 -1.5074807 -1.5072217 -1.5044917 -1.5042755 -1.5040707 -1.5038696 -1.5027928 -1.5027706 -1.5021615 -1.5018299 -1.5002247 -1.5001271 -1.4987789 -1.4984799 -1.4969565 -1.4967255 -0.1463668 -0.0984414 -0.0049234 0.0179373 0.2577252 0.2892731 0.3384715 0.3493142 0.3980270 0.4363430 0.4506856 0.4538430 0.4724425 0.4845261 0.4889774 0.5016625 0.5476474 0.5634439 0.6529356 0.6590710 0.6754770 0.6980968 0.7449027 0.8257531 0.8657007 0.8836877 0.9711984 1.0147820 1.0368160 1.0983263 1.1316454 1.1447374 1.2081511 1.2416148 1.3210214 1.4029459 1.4315737 1.4877933 1.5236737 1.5419636 1.6478103 1.6697642 1.6866415 1.7074917 1.7569653 1.8254350 1.8430360 1.9010116 1.9051876 1.9259121 1.9636922 1.9730204 1.9920388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.37778 1858 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142046 -6.5142006 -6.5141835 -6.5141777 -6.5119849 -6.5119800 -6.5116605 -6.5116581 -6.5045679 -6.5045364 -6.5045218 -6.5044895 -5.7618735 -5.7618728 -3.3047577 -3.3047568 -3.2771412 -3.2771412 -3.2564454 -3.2564446 -1.5116873 -1.5113287 -1.5110630 -1.5106832 -1.5075378 -1.5073642 -1.5046208 -1.5044201 -1.5041992 -1.5039879 -1.5024051 -1.5023619 -1.5020292 -1.5018002 -1.4999691 -1.4998633 -1.4987279 -1.4984819 -1.4969241 -1.4967179 -0.1318164 -0.0868815 0.0062904 0.0255577 0.2416558 0.2724080 0.3307779 0.3456083 0.3947725 0.4340420 0.4485195 0.4524832 0.4750386 0.4823309 0.4878481 0.5005190 0.5482944 0.5631003 0.6537420 0.6588857 0.6760385 0.7053836 0.7464952 0.8223028 0.8635508 0.8738944 0.9633845 1.0070880 1.0288202 1.0883951 1.1244986 1.1408645 1.1970701 1.2405660 1.3012413 1.3871705 1.4146857 1.4936846 1.5078278 1.5493017 1.6538370 1.6796631 1.6894238 1.7071143 1.7461571 1.8264448 1.8492290 1.9027921 1.9322821 1.9436743 1.9721433 1.9771920 1.9925502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.40000 1859 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142133 -6.5142124 -6.5141898 -6.5141884 -6.5119863 -6.5119801 -6.5116616 -6.5116600 -6.5045696 -6.5045359 -6.5045234 -6.5044884 -5.7618705 -5.7618698 -3.3048136 -3.3048117 -3.2771366 -3.2771361 -3.2564412 -3.2564403 -1.5117349 -1.5114475 -1.5109724 -1.5106098 -1.5076555 -1.5075553 -1.5047624 -1.5046030 -1.5043387 -1.5041621 -1.5022702 -1.5020462 -1.5017966 -1.5016973 -1.4997621 -1.4996834 -1.4987044 -1.4984804 -1.4968671 -1.4967251 -0.1171586 -0.0762467 0.0166888 0.0317336 0.2272757 0.2560694 0.3209980 0.3382017 0.3956250 0.4311276 0.4479290 0.4524820 0.4771233 0.4817127 0.4870913 0.5006142 0.5487689 0.5619863 0.6546554 0.6590382 0.6782789 0.7130758 0.7489646 0.8124002 0.8580901 0.8719255 0.9563972 0.9969848 1.0279878 1.0760092 1.1173895 1.1423854 1.1874738 1.2419299 1.2841376 1.3732327 1.3972323 1.4821088 1.5103063 1.5623548 1.6521898 1.6870547 1.6942303 1.7103149 1.7343223 1.8245156 1.8520725 1.8964237 1.9280611 1.9556711 1.9881365 1.9914687 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)) : 0.030 3843.871 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.42222 1860 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142182 -6.5141952 -6.5141937 -6.5119839 -6.5119798 -6.5116609 -6.5116597 -6.5045698 -6.5045362 -6.5045203 -6.5044869 -5.7618680 -5.7618674 -3.3048588 -3.3048572 -3.2771324 -3.2771317 -3.2564374 -3.2564365 -1.5117783 -1.5115335 -1.5108525 -1.5105122 -1.5077570 -1.5076558 -1.5048548 -1.5047102 -1.5044478 -1.5042654 -1.5022088 -1.5019136 -1.5015268 -1.5014895 -1.4995763 -1.4995117 -1.4986727 -1.4984744 -1.4968522 -1.4967071 -0.1027485 -0.0673244 0.0255899 0.0362917 0.2156361 0.2417291 0.3108647 0.3279502 0.3992553 0.4277678 0.4486911 0.4542034 0.4757695 0.4830060 0.4880885 0.5011391 0.5490954 0.5603114 0.6555996 0.6593006 0.6818196 0.7196996 0.7530930 0.7998949 0.8492914 0.8743823 0.9515180 0.9893314 1.0265335 1.0652912 1.1111931 1.1470047 1.1798509 1.2414836 1.2721662 1.3606388 1.3838790 1.4615144 1.5242912 1.5773027 1.6419113 1.6914540 1.6997624 1.7121427 1.7306674 1.8192447 1.8558184 1.8878720 1.9179370 1.9532206 1.9804363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.44444 1861 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142253 -6.5142188 -6.5141990 -6.5141959 -6.5119821 -6.5119789 -6.5116611 -6.5116576 -6.5045689 -6.5045363 -6.5045168 -6.5044856 -5.7618658 -5.7618655 -3.3048923 -3.3048921 -3.2771290 -3.2771285 -3.2564340 -3.2564334 -1.5118116 -1.5115737 -1.5107500 -1.5104376 -1.5077979 -1.5077244 -1.5048976 -1.5047839 -1.5044843 -1.5043468 -1.5021645 -1.5018492 -1.5012917 -1.5012738 -1.4994338 -1.4993710 -1.4986452 -1.4984448 -1.4968244 -1.4967097 -0.0890956 -0.0611254 0.0320392 0.0396673 0.2071016 0.2305067 0.3022014 0.3169809 0.4039431 0.4242925 0.4498072 0.4573617 0.4735287 0.4829683 0.4909948 0.5015421 0.5493107 0.5584144 0.6564510 0.6595566 0.6861335 0.7239746 0.7593055 0.7880202 0.8399193 0.8761342 0.9496069 0.9858652 1.0200140 1.0589238 1.1075097 1.1535034 1.1728656 1.2360625 1.2684196 1.3469655 1.3791641 1.4415203 1.5400622 1.5933300 1.6272726 1.6824874 1.7060793 1.7156719 1.7383426 1.8106759 1.8596915 1.8803069 1.9103258 1.9462069 1.9762260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.46667 1862 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142246 -6.5142020 -6.5141969 -6.5119826 -6.5119751 -6.5116592 -6.5116580 -6.5045684 -6.5045351 -6.5045178 -6.5044839 -5.7618644 -5.7618642 -3.3049160 -3.3049156 -3.2771264 -3.2771261 -3.2564321 -3.2564312 -1.5117893 -1.5116162 -1.5107074 -1.5103842 -1.5078580 -1.5077407 -1.5049309 -1.5048418 -1.5045372 -1.5044027 -1.5021638 -1.5017972 -1.5011363 -1.5011152 -1.4993174 -1.4992718 -1.4986293 -1.4984223 -1.4967965 -1.4967063 -0.0769187 -0.0586956 0.0353386 0.0425640 0.2015501 0.2230812 0.2965386 0.3072748 0.4086526 0.4207906 0.4508337 0.4611235 0.4710112 0.4826099 0.4937415 0.5015947 0.5494516 0.5567389 0.6570946 0.6597485 0.6903857 0.7257199 0.7665001 0.7789003 0.8311664 0.8764623 0.9500862 0.9867552 1.0100942 1.0548369 1.1083321 1.1559867 1.1703169 1.2273063 1.2712546 1.3335716 1.3827167 1.4230839 1.5567671 1.6059965 1.6150582 1.6658563 1.7129351 1.7198375 1.7492802 1.8002822 1.8598747 1.8774361 1.9078579 1.9347670 1.9789153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.48889 1863 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142260 -6.5142049 -6.5141982 -6.5119850 -6.5119765 -6.5116597 -6.5116585 -6.5045692 -6.5045377 -6.5045176 -6.5044850 -5.7618637 -5.7618636 -3.3049278 -3.3049276 -3.2771254 -3.2771254 -3.2564314 -3.2564307 -1.5117978 -1.5116793 -1.5106776 -1.5103653 -1.5078823 -1.5077701 -1.5049692 -1.5049007 -1.5045676 -1.5044198 -1.5021941 -1.5018038 -1.5010695 -1.5010460 -1.4992681 -1.4992394 -1.4986386 -1.4984390 -1.4967987 -1.4967387 -0.0672196 -0.0606288 0.0364353 0.0444054 0.1987915 0.2195056 0.2945511 0.3008277 0.4128988 0.4172449 0.4514583 0.4647944 0.4681754 0.4823853 0.4954180 0.5013946 0.5495341 0.5557409 0.6574386 0.6598471 0.6932192 0.7259387 0.7716997 0.7740798 0.8252869 0.8762111 0.9511358 0.9912843 1.0004628 1.0521242 1.1112957 1.1520168 1.1742333 1.2203719 1.2752790 1.3245634 1.3915653 1.4072982 1.5738235 1.5919583 1.6296381 1.6477991 1.7169957 1.7221951 1.7584414 1.7914024 1.8576043 1.8775881 1.9123528 1.9225582 1.9833843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.00000 1864 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140896 -6.5140597 -6.5140501 -6.5119988 -6.5119874 -6.5116763 -6.5116749 -6.5045759 -6.5045721 -6.5045423 -6.5045106 -5.7619329 -5.7619318 -3.3037144 -3.3037116 -3.2772410 -3.2772391 -3.2565348 -3.2565314 -1.5162215 -1.5161051 -1.5102709 -1.5101768 -1.5085898 -1.5083192 -1.5054029 -1.5051475 -1.5035425 -1.5032849 -1.5028083 -1.5024269 -1.5016754 -1.5016126 -1.5014653 -1.5013671 -1.4991472 -1.4989465 -1.4971134 -1.4968333 -0.2644158 -0.2246475 -0.1116934 -0.0860707 0.2468191 0.2732788 0.3763900 0.3984026 0.4388385 0.4712063 0.4941755 0.4976372 0.5108177 0.5151017 0.5249164 0.5294311 0.5462267 0.5520069 0.7098271 0.7254677 0.8312910 0.8350576 0.8778542 0.8870643 0.9948906 1.0131013 1.0243570 1.0719297 1.1553642 1.1724403 1.2938511 1.3219650 1.3580138 1.3957241 1.4613220 1.4669571 1.4816888 1.5020848 1.5248161 1.5607921 1.5820710 1.5891789 1.6122778 1.6431786 1.6448657 1.6625887 1.6849708 1.7121318 1.7645473 1.7778910 1.7838032 1.8307805 1.9071226 1.9365627 1.9611317 1.9749188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.02222 1865 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140906 -6.5140601 -6.5140546 -6.5119991 -6.5119877 -6.5116733 -6.5116722 -6.5045757 -6.5045716 -6.5045402 -6.5045100 -5.7619326 -5.7619314 -3.3037206 -3.3037173 -3.2772400 -3.2772386 -3.2565340 -3.2565308 -1.5161698 -1.5160611 -1.5102250 -1.5101557 -1.5086064 -1.5083646 -1.5054027 -1.5051279 -1.5035110 -1.5032635 -1.5027950 -1.5024221 -1.5016786 -1.5016269 -1.5014833 -1.5013796 -1.4991404 -1.4989206 -1.4970984 -1.4968312 -0.2638994 -0.2241466 -0.1112145 -0.0856113 0.2472591 0.2737078 0.3767851 0.3985848 0.4385170 0.4704232 0.4946813 0.4983404 0.5102804 0.5145283 0.5253213 0.5297833 0.5462195 0.5518931 0.7099264 0.7256649 0.8236574 0.8376202 0.8710261 0.8889309 0.9872016 1.0065517 1.0258505 1.0728603 1.1623572 1.1799391 1.2972624 1.3227089 1.3597479 1.3972925 1.4495179 1.4532010 1.4845750 1.5037467 1.5284029 1.5611623 1.5712833 1.5983049 1.6142697 1.6363646 1.6448775 1.6662334 1.6879658 1.7231436 1.7561822 1.7800994 1.7904234 1.8422382 1.9001776 1.9367430 1.9478190 1.9813579 1.9893271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.04444 1866 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140930 -6.5140581 -6.5140562 -6.5119944 -6.5119864 -6.5116723 -6.5116704 -6.5045746 -6.5045689 -6.5045377 -6.5045105 -5.7619315 -5.7619304 -3.3037376 -3.3037353 -3.2772380 -3.2772366 -3.2565321 -3.2565297 -1.5160664 -1.5159176 -1.5100729 -1.5100485 -1.5086405 -1.5083660 -1.5053755 -1.5051765 -1.5034778 -1.5031976 -1.5027785 -1.5024151 -1.5017487 -1.5016414 -1.5015369 -1.5014100 -1.4990988 -1.4989115 -1.4970726 -1.4967802 -0.2623506 -0.2226453 -0.1097788 -0.0842347 0.2485743 0.2749894 0.3779638 0.3991144 0.4375898 0.4683117 0.4961507 0.5001474 0.5088762 0.5130421 0.5263154 0.5306062 0.5461973 0.5515243 0.7102046 0.7262370 0.8080737 0.8383313 0.8561661 0.8911364 0.9679737 0.9891218 1.0285200 1.0752110 1.1813756 1.1998721 1.3047479 1.3208375 1.3656778 1.4023644 1.4253913 1.4371698 1.4798285 1.5022414 1.5184433 1.5525624 1.5773821 1.6089910 1.6140508 1.6265316 1.6489755 1.6764350 1.6942372 1.7347419 1.7598907 1.7835344 1.8061197 1.8557043 1.8959178 1.9268591 1.9417177 1.9555613 1.9944041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.06667 1867 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140988 -6.5140611 -6.5140598 -6.5119939 -6.5119866 -6.5116722 -6.5116693 -6.5045735 -6.5045681 -6.5045375 -6.5045102 -5.7619299 -5.7619288 -3.3037671 -3.3037638 -3.2772353 -3.2772339 -3.2565299 -3.2565272 -1.5159045 -1.5157931 -1.5098686 -1.5098284 -1.5086920 -1.5084489 -1.5054412 -1.5052236 -1.5034348 -1.5031512 -1.5027748 -1.5024031 -1.5018340 -1.5017039 -1.5015836 -1.5014734 -1.4990893 -1.4988843 -1.4970719 -1.4967796 -0.2597719 -0.2201466 -0.1073907 -0.0819468 0.2507503 0.2771056 0.3798966 0.3999142 0.4361605 0.4653431 0.4983867 0.5021992 0.5072409 0.5110822 0.5275126 0.5313751 0.5461390 0.5508581 0.7106212 0.7270755 0.7872227 0.8276347 0.8465658 0.8929632 0.9423542 0.9648915 1.0311497 1.0782024 1.2083410 1.2271464 1.3064359 1.3129571 1.3717160 1.4023593 1.4130400 1.4334996 1.4673704 1.4902050 1.5012559 1.5411081 1.5803370 1.5999066 1.6245543 1.6384945 1.6515705 1.6874921 1.7021697 1.7444031 1.7712396 1.7970293 1.8245831 1.8462987 1.9124669 1.9202033 1.9256813 1.9496157 1.9855045 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.08889 1868 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140994 -6.5140697 -6.5140670 -6.5119939 -6.5119883 -6.5116715 -6.5116695 -6.5045730 -6.5045676 -6.5045369 -6.5045108 -5.7619276 -5.7619266 -3.3038060 -3.3038037 -3.2772316 -3.2772305 -3.2565258 -3.2565240 -1.5157128 -1.5155538 -1.5095885 -1.5095503 -1.5088112 -1.5085612 -1.5055025 -1.5053297 -1.5033603 -1.5030953 -1.5027710 -1.5023964 -1.5019090 -1.5018604 -1.5016218 -1.5015496 -1.4990749 -1.4988686 -1.4970916 -1.4967974 -0.2561671 -0.2166561 -0.1040569 -0.0787561 0.2537615 0.2800277 0.3825283 0.4008622 0.4343711 0.4619090 0.5005991 0.5026116 0.5070744 0.5094909 0.5285357 0.5314675 0.5460554 0.5498621 0.7110952 0.7278542 0.7638096 0.8040223 0.8468459 0.8937092 0.9142454 0.9375646 1.0336451 1.0813493 1.2370794 1.2559760 1.2912593 1.3056353 1.3659433 1.3945465 1.4241585 1.4407887 1.4583762 1.4683906 1.4889403 1.5341588 1.5745946 1.5882766 1.6242637 1.6536179 1.6658111 1.6985692 1.7150656 1.7541126 1.7732861 1.8131621 1.8303424 1.8536497 1.8969951 1.9148004 1.9520538 1.9533155 1.9816088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.11111 1869 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5141049 -6.5140757 -6.5140728 -6.5119911 -6.5119879 -6.5116702 -6.5116692 -6.5045694 -6.5045658 -6.5045359 -6.5045093 -5.7619248 -5.7619237 -3.3038553 -3.3038534 -3.2772268 -3.2772257 -3.2565209 -3.2565197 -1.5154215 -1.5152909 -1.5092431 -1.5091881 -1.5089244 -1.5086760 -1.5055966 -1.5054277 -1.5032629 -1.5030358 -1.5027110 -1.5023682 -1.5020129 -1.5019187 -1.5017426 -1.5016471 -1.4990411 -1.4988469 -1.4970851 -1.4967858 -0.2515421 -0.2121817 -0.0997874 -0.0746752 0.2575697 0.2837118 0.3857487 0.4017685 0.4323686 0.4582929 0.4987786 0.5038577 0.5067127 0.5111040 0.5287255 0.5304502 0.5458717 0.5486788 0.7114280 0.7266712 0.7417816 0.7787325 0.8475881 0.8813519 0.8944349 0.9136941 1.0360245 1.0844356 1.2441518 1.2696448 1.2891720 1.3033097 1.3516703 1.3959586 1.4254079 1.4325648 1.4480955 1.4752352 1.4893896 1.5344230 1.5644541 1.5805962 1.6254492 1.6558840 1.6797465 1.7165968 1.7223508 1.7506650 1.7789606 1.8161596 1.8408858 1.8629064 1.8957623 1.9202621 1.9557806 1.9833486 1.9962323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.13333 1870 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141175 -6.5140869 -6.5140850 -6.5119898 -6.5119883 -6.5116727 -6.5116700 -6.5045714 -6.5045631 -6.5045358 -6.5045124 -5.7619215 -5.7619205 -3.3039146 -3.3039128 -3.2772212 -3.2772204 -3.2565162 -3.2565154 -1.5151330 -1.5150063 -1.5091586 -1.5089075 -1.5088008 -1.5087846 -1.5057679 -1.5055962 -1.5031907 -1.5030378 -1.5026619 -1.5024107 -1.5022191 -1.5019949 -1.5018555 -1.5017397 -1.4990677 -1.4988328 -1.4970803 -1.4967601 -0.2459055 -0.2067351 -0.0945962 -0.0697232 0.2621167 0.2880919 0.3893014 0.4024458 0.4302603 0.4547188 0.4952202 0.5018556 0.5093496 0.5138064 0.5259330 0.5294211 0.5451717 0.5478976 0.7106372 0.7134902 0.7322598 0.7563072 0.8404949 0.8594918 0.8744706 0.9083493 1.0382107 1.0872851 1.2215654 1.2491589 1.2993319 1.3299264 1.3334507 1.3993658 1.4071800 1.4323656 1.4358261 1.4846068 1.5096218 1.5442963 1.5610918 1.5792513 1.6284045 1.6566820 1.6818539 1.7135040 1.7258563 1.7470823 1.7921529 1.8174825 1.8428032 1.8731146 1.9110355 1.9438367 1.9669683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.15556 1871 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141231 -6.5141206 -6.5140909 -6.5140886 -6.5119875 -6.5119861 -6.5116714 -6.5116663 -6.5045680 -6.5045603 -6.5045339 -6.5045123 -5.7619177 -5.7619167 -3.3039805 -3.3039793 -3.2772147 -3.2772142 -3.2565106 -3.2565099 -1.5147235 -1.5146165 -1.5092899 -1.5090082 -1.5083196 -1.5082602 -1.5058605 -1.5056881 -1.5031721 -1.5030191 -1.5025586 -1.5024549 -1.5022559 -1.5020987 -1.5018472 -1.5017971 -1.4990318 -1.4988021 -1.4970168 -1.4967359 -0.2392676 -0.2003308 -0.0885031 -0.0639251 0.2673211 0.2930769 0.3924634 0.4030222 0.4279967 0.4514699 0.4909384 0.4985150 0.5121150 0.5150386 0.5217535 0.5274939 0.5439328 0.5477833 0.6942753 0.7079589 0.7254401 0.7440829 0.8167370 0.8389182 0.8656329 0.9106268 1.0399716 1.0895761 1.1940529 1.2217002 1.2898644 1.3132031 1.3609746 1.3715974 1.4109874 1.4347103 1.4478788 1.4793104 1.5285630 1.5609836 1.5804064 1.5811334 1.6314665 1.6528813 1.6814155 1.7022320 1.7173064 1.7439542 1.7952542 1.8227516 1.8501510 1.9022909 1.9257257 1.9759254 1.9896309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.17778 1872 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141251 -6.5140971 -6.5140954 -6.5119853 -6.5119851 -6.5116686 -6.5116651 -6.5045665 -6.5045567 -6.5045321 -6.5045117 -5.7619134 -5.7619125 -3.3040533 -3.3040524 -3.2772074 -3.2772073 -3.2565044 -3.2565038 -1.5143226 -1.5142193 -1.5094486 -1.5091744 -1.5077863 -1.5076991 -1.5059781 -1.5057686 -1.5031963 -1.5030037 -1.5025846 -1.5024974 -1.5022271 -1.5022061 -1.5018338 -1.5017946 -1.4990015 -1.4987532 -1.4969961 -1.4967323 -0.2316432 -0.1929895 -0.0815336 -0.0573153 0.2730616 0.2985282 0.3933843 0.4045770 0.4252388 0.4489400 0.4857944 0.4939379 0.5080129 0.5154200 0.5221086 0.5236843 0.5429061 0.5478739 0.6789938 0.6972728 0.7195887 0.7408320 0.7911961 0.8140664 0.8678399 0.9140917 1.0408012 1.0905927 1.1672050 1.1946801 1.2660072 1.2930973 1.3409755 1.3750099 1.4112644 1.4386941 1.4775583 1.4845670 1.5365092 1.5767398 1.5869158 1.6118166 1.6287095 1.6438751 1.6869429 1.6937470 1.7133706 1.7384053 1.7786982 1.8271984 1.8844326 1.9274528 1.9483509 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 93 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.20000 1873 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141390 -6.5141349 -6.5141097 -6.5141083 -6.5119882 -6.5119851 -6.5116689 -6.5116624 -6.5045676 -6.5045551 -6.5045318 -6.5045111 -5.7619090 -5.7619082 -3.3041324 -3.3041316 -3.2772001 -3.2772001 -3.2564982 -3.2564975 -1.5139340 -1.5138250 -1.5096878 -1.5094248 -1.5072529 -1.5071916 -1.5061257 -1.5059231 -1.5033037 -1.5030964 -1.5027404 -1.5025483 -1.5023490 -1.5021421 -1.5018160 -1.5017280 -1.4989798 -1.4987291 -1.4969976 -1.4967786 -0.2230516 -0.1847383 -0.0737223 -0.0499400 0.2791501 0.3042411 0.3906420 0.4071577 0.4217553 0.4475192 0.4793389 0.4866889 0.5008011 0.5143893 0.5194465 0.5239467 0.5423894 0.5481508 0.6678865 0.6844443 0.7165041 0.7363829 0.7696143 0.7940539 0.8718071 0.9176434 1.0398091 1.0888311 1.1434317 1.1708236 1.2385424 1.2699347 1.3102030 1.3658739 1.4136077 1.4407556 1.5060819 1.5144202 1.5397754 1.5785715 1.5984516 1.6166295 1.6372320 1.6427103 1.6826210 1.7011927 1.7278145 1.7343898 1.7648764 1.8311098 1.9257100 1.9377944 1.9852677 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.22222 1874 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141516 -6.5141446 -6.5141249 -6.5141218 -6.5119896 -6.5119833 -6.5116663 -6.5116624 -6.5045660 -6.5045500 -6.5045306 -6.5045108 -5.7619044 -5.7619036 -3.3042152 -3.3042148 -3.2771924 -3.2771922 -3.2564912 -3.2564906 -1.5135533 -1.5134540 -1.5099136 -1.5096594 -1.5068029 -1.5067304 -1.5062253 -1.5060436 -1.5034450 -1.5031946 -1.5029337 -1.5026881 -1.5023786 -1.5020774 -1.5017009 -1.5015958 -1.4989209 -1.4986909 -1.4969666 -1.4967894 -0.2135175 -0.1756129 -0.0651138 -0.0418603 0.2852810 0.3098872 0.3847803 0.4057966 0.4203388 0.4471375 0.4711910 0.4771736 0.4957884 0.5083154 0.5172547 0.5243783 0.5423672 0.5491135 0.6606202 0.6745711 0.7112412 0.7264426 0.7543806 0.7837308 0.8760047 0.9205991 1.0357745 1.0818045 1.1254751 1.1520788 1.2113814 1.2455967 1.2800581 1.3443994 1.4168812 1.4416224 1.5289087 1.5370409 1.5485377 1.5723005 1.6067433 1.6111150 1.6407646 1.6572228 1.6787763 1.7157052 1.7280353 1.7531681 1.7766005 1.8358492 1.9433216 1.9639982 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 92 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 1162.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.24444 1875 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141616 -6.5141538 -6.5141362 -6.5141331 -6.5119885 -6.5119864 -6.5116657 -6.5116631 -6.5045656 -6.5045455 -6.5045315 -6.5045102 -5.7618997 -5.7618989 -3.3043003 -3.3042990 -3.2771848 -3.2771841 -3.2564843 -3.2564840 -1.5131193 -1.5130717 -1.5101433 -1.5099345 -1.5067020 -1.5065101 -1.5058815 -1.5058182 -1.5036251 -1.5033721 -1.5031072 -1.5028769 -1.5023555 -1.5020396 -1.5015104 -1.5014081 -1.4988989 -1.4986663 -1.4969055 -1.4967925 -0.2030737 -0.1656603 -0.0557682 -0.0331588 0.2909096 0.3148888 0.3763337 0.3965353 0.4234436 0.4467702 0.4628072 0.4679118 0.4921661 0.5013610 0.5135614 0.5225111 0.5428918 0.5511509 0.6563995 0.6683312 0.7018757 0.7133833 0.7462919 0.7824935 0.8796741 0.9221045 1.0279249 1.0686932 1.1150176 1.1381115 1.1867704 1.2221325 1.2512788 1.3187905 1.4183043 1.4418079 1.5235498 1.5382440 1.5587632 1.5770703 1.6050642 1.6236259 1.6577445 1.6688897 1.6806865 1.7067853 1.7502988 1.7731180 1.8167508 1.8422386 1.9459091 1.9740903 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.26667 1876 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141646 -6.5141469 -6.5141444 -6.5119876 -6.5119859 -6.5116648 -6.5116620 -6.5045651 -6.5045431 -6.5045295 -6.5045091 -5.7618949 -5.7618941 -3.3043851 -3.3043841 -3.2771769 -3.2771758 -3.2564773 -3.2564769 -1.5127579 -1.5126704 -1.5103418 -1.5101454 -1.5068377 -1.5066381 -1.5053388 -1.5052720 -1.5037944 -1.5035425 -1.5032657 -1.5030932 -1.5023006 -1.5019998 -1.5012832 -1.5011734 -1.4988664 -1.4986376 -1.4968864 -1.4968008 -0.1917626 -0.1549449 -0.0457669 -0.0239483 0.2949741 0.3181366 0.3661746 0.3832236 0.4267360 0.4446304 0.4571277 0.4605671 0.4892097 0.4950493 0.5076138 0.5184402 0.5439295 0.5539887 0.6543245 0.6649755 0.6915248 0.7008690 0.7439379 0.7860504 0.8820576 0.9210233 1.0172667 1.0532178 1.1096277 1.1250815 1.1669615 1.2012514 1.2251104 1.2923945 1.4135805 1.4419703 1.5092490 1.5320554 1.5461990 1.5802134 1.6146335 1.6361961 1.6648251 1.6885301 1.7009756 1.7152471 1.7575679 1.8096705 1.8484878 1.8658490 1.9455749 1.9594603 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)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.28889 1877 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141688 -6.5141559 -6.5141528 -6.5119859 -6.5119839 -6.5116633 -6.5116608 -6.5045646 -6.5045441 -6.5045251 -6.5045054 -5.7618901 -5.7618894 -3.3044684 -3.3044675 -3.2771688 -3.2771680 -3.2564701 -3.2564697 -1.5124007 -1.5123133 -1.5105144 -1.5103234 -1.5069833 -1.5067991 -1.5047859 -1.5046876 -1.5039493 -1.5037211 -1.5034275 -1.5032043 -1.5022481 -1.5019998 -1.5010063 -1.5009122 -1.4988328 -1.4985761 -1.4969098 -1.4967825 -0.1796418 -0.1435523 -0.0352186 -0.0143800 0.2953914 0.3175661 0.3566704 0.3694367 0.4260335 0.4416990 0.4534212 0.4577486 0.4866715 0.4894037 0.5005312 0.5129637 0.5452870 0.5570394 0.6536164 0.6631271 0.6835132 0.6916382 0.7445825 0.7918577 0.8823301 0.9161697 1.0062498 1.0393997 1.1006105 1.1148697 1.1516923 1.1833816 1.2047423 1.2669832 1.4008306 1.4409250 1.4915793 1.5211694 1.5412713 1.5701229 1.6201453 1.6487097 1.6682771 1.7024919 1.7237573 1.7533497 1.7713071 1.8299285 1.8757547 1.9096012 1.9407648 1.9459981 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= 0.25000 0.40909 0.31111 1878 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141797 -6.5141764 -6.5141604 -6.5141563 -6.5119847 -6.5119828 -6.5116623 -6.5116593 -6.5045626 -6.5045424 -6.5045227 -6.5045027 -5.7618855 -5.7618848 -3.3045490 -3.3045474 -3.2771613 -3.2771605 -3.2564632 -3.2564629 -1.5120972 -1.5119601 -1.5106711 -1.5104892 -1.5071140 -1.5069562 -1.5043468 -1.5041979 -1.5039765 -1.5038457 -1.5034643 -1.5032950 -1.5021916 -1.5019378 -1.5007290 -1.5006307 -1.4987993 -1.4985566 -1.4968940 -1.4967687 -0.1667861 -0.1316021 -0.0242705 -0.0046596 0.2893230 0.3109364 0.3505048 0.3586430 0.4202846 0.4390935 0.4529197 0.4568636 0.4828814 0.4858598 0.4942199 0.5072226 0.5467317 0.5598238 0.6536454 0.6615212 0.6782990 0.6877781 0.7466944 0.7987151 0.8798671 0.9070978 0.9967262 1.0291742 1.0817671 1.1121437 1.1378034 1.1665766 1.1943700 1.2441357 1.3824357 1.4338467 1.4731587 1.5127103 1.5397736 1.5575596 1.6261921 1.6595091 1.6738439 1.7061575 1.7489136 1.7836713 1.8102250 1.8353323 1.9091001 1.9289188 1.9327404 1.9631933 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.33333 1879 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141875 -6.5141705 -6.5141672 -6.5119835 -6.5119828 -6.5116623 -6.5116608 -6.5045622 -6.5045417 -6.5045207 -6.5045008 -5.7618811 -5.7618806 -3.3046251 -3.3046241 -3.2771542 -3.2771535 -3.2564568 -3.2564566 -1.5118705 -1.5116938 -1.5108434 -1.5106966 -1.5073130 -1.5071524 -1.5043557 -1.5042106 -1.5039497 -1.5038437 -1.5032472 -1.5031544 -1.5021483 -1.5019062 -1.5004776 -1.5003774 -1.4987702 -1.4985463 -1.4968862 -1.4967339 -0.1533004 -0.1192594 -0.0131268 0.0049349 0.2765520 0.2983437 0.3463495 0.3526600 0.4130333 0.4360626 0.4536588 0.4559129 0.4788975 0.4844571 0.4898209 0.5024368 0.5481116 0.5620426 0.6539001 0.6600827 0.6753908 0.6891439 0.7496581 0.8056686 0.8746646 0.8948812 0.9887225 1.0225919 1.0613639 1.1073749 1.1251876 1.1537090 1.1902663 1.2265468 1.3611737 1.4189978 1.4540506 1.5125670 1.5251524 1.5591495 1.6343080 1.6689526 1.6818475 1.7082207 1.7578948 1.8180357 1.8343932 1.8598520 1.9127593 1.9296095 1.9464075 1.9886111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.35556 1880 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141930 -6.5141747 -6.5141738 -6.5119827 -6.5119809 -6.5116601 -6.5116582 -6.5045629 -6.5045404 -6.5045168 -6.5044976 -5.7618770 -5.7618765 -3.3046950 -3.3046937 -3.2771472 -3.2771467 -3.2564506 -3.2564503 -1.5116785 -1.5114979 -1.5109562 -1.5107448 -1.5074276 -1.5072450 -1.5044722 -1.5043168 -1.5040526 -1.5038960 -1.5027752 -1.5027566 -1.5020936 -1.5018596 -1.5001836 -1.5001298 -1.4987249 -1.4985239 -1.4968569 -1.4967304 -0.1393251 -0.1067594 -0.0020660 0.0140395 0.2603908 0.2821258 0.3409195 0.3489376 0.4070617 0.4334758 0.4526879 0.4546368 0.4785712 0.4829180 0.4872328 0.4995343 0.5493375 0.5635304 0.6542406 0.6592180 0.6748480 0.6936524 0.7532220 0.8113202 0.8677044 0.8818688 0.9810724 1.0178062 1.0429661 1.0955806 1.1168432 1.1475407 1.1857978 1.2182037 1.3389641 1.4000096 1.4343074 1.5031508 1.5199480 1.5691900 1.6437986 1.6760296 1.6919916 1.7089869 1.7611024 1.8249867 1.8520972 1.8977805 1.9210559 1.9307069 1.9625706 1.9760036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.37778 1881 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5142019 -6.5141816 -6.5141781 -6.5119820 -6.5119795 -6.5116599 -6.5116581 -6.5045628 -6.5045401 -6.5045145 -6.5044937 -5.7618734 -5.7618729 -3.3047576 -3.3047570 -3.2771412 -3.2771407 -3.2564452 -3.2564445 -1.5116312 -1.5113987 -1.5109724 -1.5107200 -1.5075288 -1.5074218 -1.5046224 -1.5044544 -1.5041860 -1.5040518 -1.5023792 -1.5023259 -1.5019937 -1.5017960 -1.4999483 -1.4998552 -1.4986522 -1.4985067 -1.4968363 -1.4967403 -0.1250585 -0.0944420 0.0085313 0.0222101 0.2439191 0.2649099 0.3329141 0.3435113 0.4041791 0.4315611 0.4514862 0.4529696 0.4798990 0.4823967 0.4856165 0.4987066 0.5503618 0.5642188 0.6547490 0.6589145 0.6763528 0.6996391 0.7572599 0.8131807 0.8607878 0.8710899 0.9728588 1.0104876 1.0299696 1.0801689 1.1125247 1.1448496 1.1815267 1.2184099 1.3171277 1.3801240 1.4151008 1.4808747 1.5306306 1.5820092 1.6538793 1.6793814 1.7021820 1.7103061 1.7607198 1.8231638 1.8560922 1.9063314 1.9458421 1.9483560 1.9699849 1.9778427 1.9863179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.40000 1882 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142126 -6.5142094 -6.5141895 -6.5141862 -6.5119841 -6.5119808 -6.5116595 -6.5116575 -6.5045636 -6.5045408 -6.5045135 -6.5044921 -5.7618704 -5.7618699 -3.3048130 -3.3048117 -3.2771363 -3.2771354 -3.2564408 -3.2564401 -1.5116741 -1.5114811 -1.5108933 -1.5106214 -1.5076337 -1.5075646 -1.5047507 -1.5046173 -1.5043121 -1.5041748 -1.5021948 -1.5020598 -1.5017943 -1.5016935 -1.4997169 -1.4996523 -1.4986206 -1.4985123 -1.4968474 -1.4967204 -0.1107819 -0.0827990 0.0181544 0.0289787 0.2290211 0.2485880 0.3228959 0.3349298 0.4046833 0.4298301 0.4514075 0.4521403 0.4779911 0.4841506 0.4862870 0.4992736 0.5511757 0.5641324 0.6554791 0.6589540 0.6793856 0.7060138 0.7616872 0.8088717 0.8540276 0.8666331 0.9642112 0.9989936 1.0222237 1.0656961 1.1104872 1.1439738 1.1811560 1.2219390 1.2968734 1.3609732 1.3978585 1.4590228 1.5436043 1.5964040 1.6631181 1.6779507 1.7076616 1.7169737 1.7576634 1.8214264 1.8550984 1.8974116 1.9353010 1.9641293 1.9773819 1.9868527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.42222 1883 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142190 -6.5141970 -6.5141938 -6.5119835 -6.5119783 -6.5116602 -6.5116568 -6.5045648 -6.5045397 -6.5045125 -6.5044881 -5.7618678 -5.7618675 -3.3048587 -3.3048577 -3.2771314 -3.2771312 -3.2564367 -3.2564360 -1.5117353 -1.5115831 -1.5107949 -1.5105296 -1.5077674 -1.5076840 -1.5048459 -1.5047536 -1.5044368 -1.5043148 -1.5021416 -1.5019162 -1.5014985 -1.5014682 -1.4995390 -1.4994816 -1.4986096 -1.4984663 -1.4968387 -1.4967038 -0.0968980 -0.0725380 0.0261469 0.0340439 0.2168035 0.2345233 0.3123880 0.3242669 0.4073723 0.4278404 0.4513039 0.4539079 0.4758541 0.4830329 0.4903713 0.5003456 0.5518029 0.5634006 0.6563082 0.6591954 0.6834674 0.7118952 0.7663483 0.7998564 0.8468952 0.8686510 0.9560434 0.9880706 1.0140955 1.0534027 1.1108737 1.1462514 1.1833221 1.2253201 1.2797974 1.3433268 1.3841675 1.4383257 1.5579764 1.6118031 1.6637697 1.6788485 1.7112998 1.7218580 1.7563389 1.8200522 1.8561193 1.8861282 1.9217262 1.9495797 1.9817684 1.9924829 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) : 0.0 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 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)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.44444 1884 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142253 -6.5142176 -6.5141981 -6.5141946 -6.5119838 -6.5119771 -6.5116599 -6.5116544 -6.5045640 -6.5045381 -6.5045104 -6.5044868 -5.7618657 -5.7618655 -3.3048922 -3.3048919 -3.2771282 -3.2771279 -3.2564338 -3.2564326 -1.5117676 -1.5116141 -1.5107021 -1.5104529 -1.5077802 -1.5077304 -1.5048857 -1.5048029 -1.5044755 -1.5043733 -1.5021020 -1.5018341 -1.5012788 -1.5012508 -1.4993831 -1.4993424 -1.4985960 -1.4984205 -1.4968033 -1.4967252 -0.0839857 -0.0646130 0.0317481 0.0375670 0.2077709 0.2237398 0.3031182 0.3133986 0.4108935 0.4255790 0.4515448 0.4570260 0.4738293 0.4821933 0.4939032 0.5013498 0.5522777 0.5622785 0.6570901 0.6595039 0.6880748 0.7165216 0.7709027 0.7898755 0.8408564 0.8725218 0.9495612 0.9804239 1.0045187 1.0428234 1.1143880 1.1512118 1.1852136 1.2260846 1.2684400 1.3275679 1.3757202 1.4193620 1.5732789 1.6274325 1.6535199 1.6854158 1.7143239 1.7178844 1.7624333 1.8184785 1.8586418 1.8751774 1.9124262 1.9352587 1.9728601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.46667 1885 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142262 -6.5142019 -6.5141967 -6.5119836 -6.5119765 -6.5116594 -6.5116555 -6.5045643 -6.5045390 -6.5045107 -6.5044861 -5.7618643 -5.7618642 -3.3049161 -3.3049157 -3.2771261 -3.2771257 -3.2564319 -3.2564309 -1.5117760 -1.5116627 -1.5106526 -1.5103976 -1.5078505 -1.5077946 -1.5049517 -1.5048836 -1.5045479 -1.5044371 -1.5021111 -1.5018280 -1.5011198 -1.5010966 -1.4992834 -1.4992709 -1.4985816 -1.4984139 -1.4967934 -1.4967302 -0.0728604 -0.0601337 0.0345974 0.0400254 0.2019270 0.2167663 0.2966265 0.3041319 0.4144211 0.4231363 0.4520141 0.4603007 0.4719231 0.4816449 0.4965181 0.5020020 0.5526262 0.5611354 0.6576822 0.6597650 0.6924079 0.7193625 0.7747081 0.7817611 0.8365604 0.8754694 0.9456416 0.9766810 0.9954325 1.0342730 1.1198512 1.1564934 1.1856067 1.2230384 1.2648111 1.3143731 1.3735463 1.4027836 1.5891679 1.6346787 1.6485952 1.6870034 1.7117275 1.7157504 1.7723936 1.8162533 1.8561399 1.8714772 1.9077559 1.9229931 1.9658678 1.9983967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.48889 1886 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142269 -6.5142046 -6.5141989 -6.5119823 -6.5119763 -6.5116580 -6.5116578 -6.5045641 -6.5045404 -6.5045127 -6.5044859 -5.7618637 -5.7618636 -3.3049283 -3.3049276 -3.2771254 -3.2771248 -3.2564309 -3.2564301 -1.5118029 -1.5116836 -1.5106304 -1.5103988 -1.5078819 -1.5077700 -1.5049651 -1.5049323 -1.5045661 -1.5044687 -1.5021133 -1.5018261 -1.5010301 -1.5010236 -1.4992568 -1.4992287 -1.4985765 -1.4984141 -1.4967645 -1.4967287 -0.0646085 -0.0599528 0.0355515 0.0413456 0.1990740 0.2134772 0.2938115 0.2982749 0.4176328 0.4205208 0.4523675 0.4626707 0.4704410 0.4813831 0.4979533 0.5022625 0.5528306 0.5604009 0.6579985 0.6599132 0.6952081 0.7204929 0.7767671 0.7774370 0.8343173 0.8767838 0.9441045 0.9760575 0.9893018 1.0293011 1.1242052 1.1595237 1.1854651 1.2192761 1.2658922 1.3059270 1.3769440 1.3900160 1.6052825 1.6212644 1.6627972 1.6776943 1.7121435 1.7148786 1.7801707 1.8140187 1.8504783 1.8739106 1.9077199 1.9136906 1.9624165 1.9927204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2776.336 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.00000 1887 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140907 -6.5140614 -6.5140591 -6.5119988 -6.5119906 -6.5116744 -6.5116734 -6.5045783 -6.5045712 -6.5045307 -6.5045157 -5.7619326 -5.7619321 -3.3037146 -3.3037123 -3.2772407 -3.2772397 -3.2565335 -3.2565320 -1.5162163 -1.5161401 -1.5102804 -1.5102448 -1.5085643 -1.5084485 -1.5053354 -1.5051982 -1.5035017 -1.5033652 -1.5026531 -1.5025592 -1.5016546 -1.5016033 -1.5014927 -1.5014264 -1.4990835 -1.4989704 -1.4970538 -1.4968890 -0.2554822 -0.2354818 -0.1057511 -0.0926655 0.2558864 0.2698268 0.3874772 0.4018131 0.4366457 0.4574117 0.4947469 0.4964965 0.5121006 0.5142750 0.5255715 0.5277518 0.5477308 0.5506723 0.7080744 0.7163127 0.8419491 0.8514079 0.8653596 0.8777758 0.9994472 1.0087235 1.0301606 1.0546966 1.1588481 1.1675119 1.3011355 1.3159817 1.3880437 1.4130403 1.4665215 1.4685401 1.4744468 1.4925850 1.5323162 1.5538615 1.5896714 1.6019477 1.6225334 1.6324225 1.6380673 1.6554352 1.6884118 1.7170744 1.7387597 1.7539557 1.7845387 1.8137381 1.9267273 1.9569059 1.9757405 1.9763163 1.9865968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.02222 1888 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140973 -6.5140934 -6.5140580 -6.5140564 -6.5119948 -6.5119918 -6.5116749 -6.5116729 -6.5045786 -6.5045705 -6.5045305 -6.5045168 -5.7619322 -5.7619317 -3.3037200 -3.3037184 -3.2772398 -3.2772392 -3.2565329 -3.2565318 -1.5161593 -1.5160838 -1.5101949 -1.5101654 -1.5085630 -1.5084200 -1.5053453 -1.5052081 -1.5034929 -1.5033463 -1.5026525 -1.5025393 -1.5016732 -1.5016365 -1.5015267 -1.5014468 -1.4990863 -1.4989631 -1.4970500 -1.4968747 -0.2549687 -0.2349760 -0.1052770 -0.0922013 0.2563166 0.2702520 0.3878799 0.4021152 0.4362136 0.4568079 0.4952540 0.4970709 0.5115356 0.5136868 0.5259761 0.5281365 0.5476915 0.5505737 0.7081863 0.7164847 0.8348764 0.8522631 0.8597408 0.8795692 0.9920851 1.0019837 1.0314037 1.0556019 1.1660339 1.1749472 1.3046366 1.3183878 1.3886050 1.4139297 1.4536048 1.4575368 1.4764852 1.4907119 1.5378614 1.5550078 1.5819672 1.6086668 1.6218342 1.6283319 1.6386860 1.6572353 1.6899684 1.7229530 1.7411556 1.7525186 1.7930119 1.8259968 1.9162965 1.9542111 1.9613751 1.9671564 1.9933719 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 97 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)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.04444 1889 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140933 -6.5140579 -6.5140568 -6.5119935 -6.5119881 -6.5116734 -6.5116692 -6.5045730 -6.5045687 -6.5045291 -6.5045147 -5.7619312 -5.7619306 -3.3037373 -3.3037356 -3.2772378 -3.2772368 -3.2565308 -3.2565297 -1.5160342 -1.5159443 -1.5100362 -1.5100138 -1.5085765 -1.5084567 -1.5053306 -1.5052394 -1.5034310 -1.5032877 -1.5026333 -1.5024606 -1.5017002 -1.5016700 -1.5015300 -1.5014845 -1.4990198 -1.4989417 -1.4969960 -1.4968783 -0.2534285 -0.2334593 -0.1038554 -0.0908098 0.2576047 0.2715213 0.3890814 0.4030046 0.4349532 0.4551121 0.4967190 0.4986909 0.5100194 0.5121546 0.5269746 0.5290536 0.5475479 0.5502633 0.7085103 0.7169849 0.8187838 0.8403875 0.8577275 0.8819846 0.9733339 0.9841880 1.0338333 1.0578151 1.1854476 1.1948235 1.3122123 1.3215570 1.3910533 1.4173758 1.4316219 1.4400241 1.4715556 1.4850010 1.5342717 1.5479539 1.5823772 1.6060812 1.6240325 1.6293623 1.6427202 1.6633960 1.6922438 1.7350783 1.7483640 1.7593080 1.8148242 1.8507182 1.8961598 1.9315998 1.9456892 1.9606827 1.9913775 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 97 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 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.06667 1890 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5140970 -6.5140611 -6.5140599 -6.5119918 -6.5119852 -6.5116697 -6.5116671 -6.5045703 -6.5045665 -6.5045266 -6.5045132 -5.7619295 -5.7619290 -3.3037661 -3.3037642 -3.2772348 -3.2772339 -3.2565278 -3.2565271 -1.5158502 -1.5158090 -1.5098556 -1.5098052 -1.5086207 -1.5085141 -1.5053847 -1.5052809 -1.5033711 -1.5032207 -1.5026093 -1.5024449 -1.5017624 -1.5016842 -1.5015671 -1.5015131 -1.4990070 -1.4989060 -1.4969427 -1.4968421 -0.2508645 -0.2309345 -0.1014920 -0.0884961 0.2597315 0.2736178 0.3910634 0.4044215 0.4329619 0.4525667 0.4989519 0.5009310 0.5080025 0.5100930 0.5281301 0.5300317 0.5472549 0.5496695 0.7090113 0.7177338 0.7972773 0.8186011 0.8595114 0.8840119 0.9481053 0.9596674 1.0364301 1.0605887 1.2127148 1.2222867 1.3149005 1.3170545 1.3939849 1.4155456 1.4262995 1.4276367 1.4599139 1.4755136 1.5188278 1.5365103 1.5774362 1.5901812 1.6296730 1.6445096 1.6515295 1.6781004 1.6964129 1.7483285 1.7543153 1.7803677 1.8426971 1.8550931 1.8992368 1.9046185 1.9331289 1.9523533 1.9896678 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.08889 1891 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140989 -6.5140644 -6.5140638 -6.5119906 -6.5119852 -6.5116693 -6.5116680 -6.5045681 -6.5045648 -6.5045266 -6.5045153 -5.7619273 -5.7619268 -3.3038055 -3.3038035 -3.2772311 -3.2772304 -3.2565247 -3.2565236 -1.5156312 -1.5155563 -1.5095426 -1.5095028 -1.5087270 -1.5085994 -1.5054519 -1.5053746 -1.5032902 -1.5031583 -1.5025764 -1.5024291 -1.5018799 -1.5017576 -1.5016264 -1.5015539 -1.4990164 -1.4988979 -1.4969428 -1.4968331 -0.2472810 -0.2274069 -0.0981934 -0.0852690 0.2626710 0.2765117 0.3937949 0.4062518 0.4303597 0.4494412 0.5013141 0.5026853 0.5065500 0.5081741 0.5290215 0.5305261 0.5467865 0.5487364 0.7095907 0.7185710 0.7730614 0.7935897 0.8612618 0.8851492 0.9202017 0.9321962 1.0390155 1.0635226 1.2418802 1.2515588 1.3014154 1.3083276 1.3852343 1.4116939 1.4252753 1.4375785 1.4526643 1.4665549 1.5022682 1.5275657 1.5630164 1.5793625 1.6305897 1.6475722 1.6755457 1.6958674 1.7091621 1.7475150 1.7746197 1.7981171 1.8360685 1.8615295 1.8911804 1.9246495 1.9345823 1.9449077 1.9943553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.11111 1892 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5141069 -6.5140750 -6.5140696 -6.5119881 -6.5119836 -6.5116692 -6.5116654 -6.5045638 -6.5045615 -6.5045266 -6.5045132 -5.7619245 -5.7619240 -3.3038547 -3.3038538 -3.2772260 -3.2772254 -3.2565200 -3.2565192 -1.5153685 -1.5152851 -1.5092181 -1.5091590 -1.5088519 -1.5087092 -1.5055661 -1.5054707 -1.5032082 -1.5030813 -1.5025552 -1.5024206 -1.5019666 -1.5018968 -1.5017222 -1.5016330 -1.4989548 -1.4988759 -1.4968991 -1.4967916 -0.2426839 -0.2228838 -0.0939700 -0.0811405 0.2663812 0.2801578 0.3972227 0.4082582 0.4273013 0.4459909 0.5002397 0.5029157 0.5070682 0.5093082 0.5290403 0.5300338 0.5461520 0.5474865 0.7100228 0.7189003 0.7488763 0.7681686 0.8610245 0.8799135 0.8953004 0.9078144 1.0415632 1.0664525 1.2520271 1.2649990 1.2994022 1.3054166 1.3669620 1.4038058 1.4151126 1.4422463 1.4620144 1.4697402 1.4955978 1.5254678 1.5499541 1.5747963 1.6322209 1.6498259 1.6844512 1.7150420 1.7229277 1.7459895 1.7900892 1.8018244 1.8311940 1.8487668 1.9138284 1.9322495 1.9498806 1.9674572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.25000 0.45455 0.13333 1893 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141143 -6.5140845 -6.5140812 -6.5119881 -6.5119846 -6.5116689 -6.5116658 -6.5045631 -6.5045598 -6.5045279 -6.5045139 -5.7619212 -5.7619206 -3.3039141 -3.3039125 -3.2772206 -3.2772197 -3.2565153 -3.2565149 -1.5150840 -1.5149909 -1.5090594 -1.5089081 -1.5087785 -1.5087600 -1.5056967 -1.5056197 -1.5031405 -1.5030697 -1.5025465 -1.5024318 -1.5021206 -1.5019949 -1.5018271 -1.5017605 -1.4989364 -1.4988629 -1.4968931 -1.4967827 -0.2370822 -0.2173754 -0.0888379 -0.0761284 0.2707990 0.2844894 0.4012456 0.4099145 0.4240367 0.4425068 0.4969714 0.5003500 0.5101691 0.5123775 0.5267066 0.5286498 0.5452637 0.5463257 0.7094068 0.7152059 0.7296226 0.7454616 0.8482366 0.8597305 0.8809668 0.9010681 1.0439918 1.0692446 1.2309777 1.2456739 1.3149257 1.3298052 1.3434971 1.3780755 1.4200870 1.4430455 1.4549894 1.4738650 1.5131451 1.5351705 1.5524801 1.5746178 1.6343292 1.6511848 1.6862412 1.7168226 1.7261988 1.7429293 1.7931448 1.8005994 1.8356333 1.8582392 1.9348412 1.9561399 1.9679918 1.9983749 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.15556 1894 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141201 -6.5140899 -6.5140884 -6.5119865 -6.5119838 -6.5116686 -6.5116611 -6.5045626 -6.5045573 -6.5045266 -6.5045138 -5.7619173 -5.7619168 -3.3039799 -3.3039796 -3.2772139 -3.2772132 -3.2565098 -3.2565095 -1.5146711 -1.5145938 -1.5092071 -1.5090671 -1.5082937 -1.5082446 -1.5058035 -1.5057046 -1.5030956 -1.5030428 -1.5024955 -1.5024621 -1.5022020 -1.5021202 -1.5018447 -1.5017928 -1.4989142 -1.4988308 -1.4968817 -1.4967586 -0.2304874 -0.2108957 -0.0828174 -0.0702559 0.2758375 0.2894112 0.4055949 0.4101173 0.4211143 0.4395065 0.4929432 0.4967597 0.5134263 0.5153883 0.5218986 0.5255974 0.5440999 0.5457264 0.6994476 0.7055331 0.7213393 0.7324034 0.8222517 0.8336827 0.8800363 0.9030775 1.0460826 1.0716393 1.2035423 1.2185835 1.3063865 1.3271222 1.3468985 1.3543490 1.4322685 1.4488251 1.4551357 1.4682649 1.5269743 1.5577938 1.5758562 1.5781541 1.6360645 1.6500109 1.6868802 1.7062860 1.7179879 1.7361691 1.7796203 1.7990668 1.8611535 1.8902769 1.9520593 1.9888683 1.9931507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.17778 1895 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141288 -6.5141268 -6.5140990 -6.5140976 -6.5119858 -6.5119836 -6.5116657 -6.5116604 -6.5045611 -6.5045553 -6.5045258 -6.5045128 -5.7619131 -5.7619127 -3.3040532 -3.3040529 -3.2772070 -3.2772061 -3.2565039 -3.2565028 -1.5142741 -1.5142045 -1.5094003 -1.5092575 -1.5077678 -1.5077266 -1.5059204 -1.5058126 -1.5031245 -1.5030345 -1.5025479 -1.5025031 -1.5022438 -1.5022218 -1.5018223 -1.5018058 -1.4988708 -1.4987750 -1.4968774 -1.4967771 -0.2229154 -0.2034625 -0.0759367 -0.0635552 0.2813630 0.2947813 0.4067740 0.4101266 0.4191848 0.4379682 0.4880424 0.4921143 0.5117461 0.5170361 0.5198291 0.5206297 0.5431717 0.5453925 0.6839835 0.6930404 0.7177009 0.7295640 0.7961709 0.8077607 0.8831625 0.9065975 1.0473712 1.0730967 1.1764066 1.1916759 1.2786162 1.3120373 1.3170179 1.3564022 1.4354617 1.4610420 1.4749820 1.4794263 1.5339464 1.5755599 1.5881987 1.6051954 1.6350434 1.6463772 1.6864930 1.7003502 1.7102593 1.7264947 1.7645633 1.7988283 1.9000869 1.9281789 1.9661863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.20000 1896 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141380 -6.5141354 -6.5141094 -6.5141074 -6.5119863 -6.5119826 -6.5116662 -6.5116606 -6.5045599 -6.5045533 -6.5045260 -6.5045122 -5.7619087 -5.7619083 -3.3041320 -3.3041317 -3.2771997 -3.2771991 -3.2564975 -3.2564963 -1.5138975 -1.5138245 -1.5096111 -1.5094679 -1.5072339 -1.5071875 -1.5060734 -1.5059643 -1.5032371 -1.5031192 -1.5026805 -1.5025806 -1.5023039 -1.5021862 -1.5017614 -1.5017216 -1.4988548 -1.4987486 -1.4968717 -1.4967850 -0.2143866 -0.1951009 -0.0682325 -0.0560694 0.2871721 0.3003848 0.4012448 0.4095969 0.4203226 0.4387501 0.4817866 0.4854275 0.5040693 0.5124382 0.5191556 0.5221215 0.5426421 0.5452871 0.6721472 0.6804719 0.7154329 0.7268941 0.7739644 0.7862178 0.8871127 0.9103263 1.0470123 1.0725427 1.1519910 1.1677297 1.2489942 1.2852215 1.2910027 1.3407017 1.4375766 1.4619414 1.5074844 1.5121499 1.5406397 1.5812483 1.5971045 1.6139532 1.6391982 1.6472987 1.6793542 1.7048894 1.7148390 1.7250701 1.7586098 1.8020099 1.9421894 1.9624884 1.9818173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.22222 1897 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141470 -6.5141263 -6.5141223 -6.5119870 -6.5119833 -6.5116654 -6.5116609 -6.5045603 -6.5045520 -6.5045258 -6.5045123 -5.7619041 -5.7619038 -3.3042152 -3.3042150 -3.2771919 -3.2771917 -3.2564908 -3.2564900 -1.5135295 -1.5134583 -1.5098512 -1.5097380 -1.5067872 -1.5067185 -1.5061852 -1.5060692 -1.5033821 -1.5032734 -1.5028523 -1.5027576 -1.5023098 -1.5021628 -1.5016407 -1.5015848 -1.4988136 -1.4987182 -1.4968660 -1.4968346 -0.2049280 -0.1858427 -0.0597540 -0.0478560 0.2929346 0.3058756 0.3932661 0.4028451 0.4251060 0.4414626 0.4734316 0.4762282 0.4975680 0.5047454 0.5188722 0.5227158 0.5426309 0.5458653 0.6642369 0.6713587 0.7106259 0.7198650 0.7584296 0.7729988 0.8909348 0.9135418 1.0437453 1.0682710 1.1325496 1.1489851 1.2199210 1.2551309 1.2659462 1.3170631 1.4396009 1.4622647 1.5320321 1.5398734 1.5533202 1.5789097 1.6013888 1.6055169 1.6463168 1.6534778 1.6752487 1.6989448 1.7318348 1.7448350 1.7739449 1.8086429 1.9730047 1.9839250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.24444 1898 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141573 -6.5141530 -6.5141360 -6.5141328 -6.5119879 -6.5119864 -6.5116648 -6.5116609 -6.5045613 -6.5045489 -6.5045240 -6.5045110 -5.7618994 -5.7618990 -3.3042999 -3.3042989 -3.2771843 -3.2771838 -3.2564836 -3.2564831 -1.5131068 -1.5130341 -1.5100834 -1.5099856 -1.5066508 -1.5065511 -1.5058606 -1.5058213 -1.5035885 -1.5034385 -1.5030432 -1.5028934 -1.5022601 -1.5020999 -1.5014706 -1.5013803 -1.4987912 -1.4986731 -1.4968635 -1.4968340 -0.1945741 -0.1757300 -0.0505666 -0.0389914 0.2980664 0.3106487 0.3832356 0.3923613 0.4305313 0.4451020 0.4631315 0.4662957 0.4928621 0.4979284 0.5160408 0.5207892 0.5433843 0.5475810 0.6595774 0.6658040 0.7018218 0.7085939 0.7508946 0.7691031 0.8938729 0.9154200 1.0366315 1.0591186 1.1198662 1.1365723 1.1924714 1.2263579 1.2405954 1.2910131 1.4392314 1.4604971 1.5377868 1.5417722 1.5688643 1.5761934 1.5915241 1.6222234 1.6535953 1.6670057 1.6790399 1.6964673 1.7449245 1.7711174 1.8115238 1.8220902 1.9750292 1.9922751 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.26667 1899 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141645 -6.5141473 -6.5141463 -6.5119886 -6.5119861 -6.5116645 -6.5116606 -6.5045609 -6.5045499 -6.5045230 -6.5045101 -5.7618947 -5.7618943 -3.3043851 -3.3043844 -3.2771766 -3.2771761 -3.2564768 -3.2564764 -1.5127523 -1.5126737 -1.5103081 -1.5102013 -1.5067943 -1.5067004 -1.5053239 -1.5052828 -1.5037615 -1.5036312 -1.5032267 -1.5031157 -1.5022213 -1.5020627 -1.5012546 -1.5011586 -1.4987655 -1.4986523 -1.4968992 -1.4968422 -0.1833725 -0.1648208 -0.0407591 -0.0295804 0.3014452 0.3135593 0.3718812 0.3796738 0.4348592 0.4484386 0.4535013 0.4574230 0.4891933 0.4923638 0.5106530 0.5163970 0.5448733 0.5502329 0.6572288 0.6629217 0.6917538 0.6970053 0.7494441 0.7709718 0.8950379 0.9148771 1.0265495 1.0468361 1.1127037 1.1287220 1.1679467 1.2003101 1.2163908 1.2649226 1.4332207 1.4554966 1.5265823 1.5383129 1.5593097 1.5750006 1.5944904 1.6336283 1.6667054 1.6839384 1.7019774 1.7115982 1.7518092 1.7938323 1.8479106 1.8580235 1.9695919 1.9765824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.28889 1900 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141723 -6.5141709 -6.5141535 -6.5141531 -6.5119872 -6.5119845 -6.5116632 -6.5116586 -6.5045584 -6.5045483 -6.5045199 -6.5045073 -5.7618899 -5.7618896 -3.3044680 -3.3044674 -3.2771687 -3.2771679 -3.2564697 -3.2564692 -1.5123872 -1.5123046 -1.5104852 -1.5103855 -1.5069399 -1.5068368 -1.5047413 -1.5046890 -1.5039060 -1.5037875 -1.5033623 -1.5032605 -1.5021666 -1.5019896 -1.5009872 -1.5008921 -1.4987353 -1.4986221 -1.4968801 -1.4968236 -0.1713843 -0.1531905 -0.0304503 -0.0197633 0.3009726 0.3125448 0.3612996 0.3671194 0.4344852 0.4441430 0.4527963 0.4530102 0.4862026 0.4877936 0.5037416 0.5104709 0.5467884 0.5532610 0.6562970 0.6614789 0.6837248 0.6883093 0.7513094 0.7756878 0.8934956 0.9107963 1.0160306 1.0349631 1.1051097 1.1229013 1.1473239 1.1800694 1.1946719 1.2403524 1.4200713 1.4458781 1.5081676 1.5340963 1.5465911 1.5731517 1.5979533 1.6432075 1.6754605 1.6940528 1.7353615 1.7500534 1.7643160 1.8056326 1.8872476 1.9047642 1.9553224 1.9646791 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= 0.25000 0.45455 0.31111 1901 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141770 -6.5141767 -6.5141585 -6.5141551 -6.5119828 -6.5119820 -6.5116617 -6.5116577 -6.5045575 -6.5045471 -6.5045167 -6.5045029 -5.7618853 -5.7618850 -3.3045483 -3.3045475 -3.2771610 -3.2771603 -3.2564628 -3.2564623 -1.5120746 -1.5119623 -1.5106105 -1.5105241 -1.5070772 -1.5069932 -1.5042937 -1.5042011 -1.5039560 -1.5038851 -1.5034092 -1.5033206 -1.5021067 -1.5019397 -1.5007085 -1.5006053 -1.4987042 -1.4985951 -1.4968509 -1.4967960 -0.1586935 -0.1409442 -0.0198028 -0.0097319 0.2940572 0.3052969 0.3539413 0.3577226 0.4281718 0.4378093 0.4537132 0.4551635 0.4835560 0.4845152 0.4969189 0.5043331 0.5488059 0.5561989 0.6559763 0.6603302 0.6787694 0.6842820 0.7549675 0.7818829 0.8886316 0.9026684 1.0070659 1.0258046 1.0904030 1.1189051 1.1290587 1.1690148 1.1773269 1.2189563 1.4015266 1.4305981 1.4873009 1.5243498 1.5375590 1.5779275 1.6038793 1.6536379 1.6824393 1.7006397 1.7560185 1.7881536 1.8028507 1.8140359 1.9220504 1.9434665 1.9507855 1.9550688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.33333 1902 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141866 -6.5141706 -6.5141682 -6.5119837 -6.5119816 -6.5116606 -6.5116579 -6.5045578 -6.5045461 -6.5045149 -6.5045010 -5.7618809 -5.7618807 -3.3046247 -3.3046243 -3.2771533 -3.2771527 -3.2564565 -3.2564557 -1.5118054 -1.5117013 -1.5108118 -1.5107323 -1.5072413 -1.5071796 -1.5043397 -1.5042275 -1.5039357 -1.5038670 -1.5032208 -1.5031723 -1.5020593 -1.5019244 -1.5004409 -1.5003440 -1.4986736 -1.4985776 -1.4968499 -1.4967725 -0.1454150 -0.1282271 -0.0090405 0.0002531 0.2807916 0.2919972 0.3489969 0.3522146 0.4209295 0.4325019 0.4549381 0.4560467 0.4815950 0.4830614 0.4915565 0.4993392 0.5507183 0.5587597 0.6557425 0.6591834 0.6768077 0.6847309 0.7597110 0.7887269 0.8806992 0.8912752 0.9997194 1.0195076 1.0714074 1.1042680 1.1215968 1.1604451 1.1697790 1.2034299 1.3800408 1.4110786 1.4655815 1.5031046 1.5422878 1.5868175 1.6123243 1.6648169 1.6886164 1.7061585 1.7645806 1.8144099 1.8334354 1.8509905 1.9231389 1.9386161 1.9641006 1.9885827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.35556 1903 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5141925 -6.5141758 -6.5141739 -6.5119817 -6.5119798 -6.5116593 -6.5116578 -6.5045578 -6.5045457 -6.5045121 -6.5044985 -5.7618768 -5.7618767 -3.3046950 -3.3046943 -3.2771468 -3.2771460 -3.2564506 -3.2564497 -1.5116487 -1.5115058 -1.5109043 -1.5107881 -1.5073930 -1.5072849 -1.5044728 -1.5043843 -1.5040476 -1.5039546 -1.5027675 -1.5027449 -1.5020076 -1.5018752 -1.5001910 -1.5000841 -1.4986427 -1.4985510 -1.4968260 -1.4967662 -0.1317060 -0.1152434 0.0015337 0.0098447 0.2643114 0.2753854 0.3433964 0.3476211 0.4153928 0.4287365 0.4544843 0.4554055 0.4819725 0.4820581 0.4882362 0.4965081 0.5524066 0.5607726 0.6556282 0.6583891 0.6774625 0.6880128 0.7650924 0.7953200 0.8709289 0.8785568 0.9926657 1.0144837 1.0521096 1.0845277 1.1190799 1.1511414 1.1701152 1.1967989 1.3573882 1.3895430 1.4441644 1.4805277 1.5512786 1.5982930 1.6223467 1.6761776 1.6935921 1.7109047 1.7716049 1.8174757 1.8633109 1.8885283 1.9285853 1.9357334 1.9674848 1.9848787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 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= 0.25000 0.45455 0.37778 1904 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5142003 -6.5141817 -6.5141777 -6.5119817 -6.5119801 -6.5116595 -6.5116563 -6.5045565 -6.5045464 -6.5045090 -6.5044962 -5.7618732 -5.7618730 -3.3047571 -3.3047570 -3.2771407 -3.2771403 -3.2564450 -3.2564443 -1.5115944 -1.5114548 -1.5109032 -1.5107723 -1.5074932 -1.5074156 -1.5046002 -1.5045129 -1.5041585 -1.5040628 -1.5023418 -1.5023370 -1.5019347 -1.5018144 -1.4999380 -1.4998343 -1.4986013 -1.4985300 -1.4968253 -1.4967161 -0.1177895 -0.1022863 0.0115122 0.0186035 0.2474728 0.2581135 0.3354361 0.3409461 0.4127521 0.4267017 0.4535082 0.4539186 0.4805337 0.4830064 0.4877868 0.4961001 0.5538086 0.5621529 0.6558371 0.6581177 0.6799842 0.6927653 0.7706184 0.8001369 0.8611629 0.8670792 0.9846382 1.0082347 1.0344084 1.0661903 1.1174270 1.1440026 1.1737981 1.1980240 1.3347423 1.3675912 1.4238945 1.4582983 1.5626444 1.6114221 1.6333397 1.6862291 1.6971309 1.7150552 1.7778542 1.8179725 1.8676422 1.8963008 1.9511351 1.9583966 1.9679260 1.9784655 1.9856501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.40000 1905 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142113 -6.5142092 -6.5141877 -6.5141847 -6.5119832 -6.5119794 -6.5116574 -6.5116565 -6.5045564 -6.5045465 -6.5045048 -6.5044946 -5.7618702 -5.7618700 -3.3048123 -3.3048115 -3.2771355 -3.2771352 -3.2564404 -3.2564400 -1.5115987 -1.5114981 -1.5108121 -1.5106694 -1.5076200 -1.5075543 -1.5047134 -1.5046406 -1.5042962 -1.5042202 -1.5021317 -1.5020429 -1.5017786 -1.5016878 -1.4996459 -1.4996271 -1.4985819 -1.4985080 -1.4968142 -1.4967313 -0.1039858 -0.0897816 0.0203723 0.0260290 0.2320937 0.2419880 0.3253662 0.3315612 0.4128821 0.4258788 0.4526788 0.4532780 0.4787427 0.4822711 0.4905283 0.4972840 0.5549083 0.5628855 0.6563903 0.6582663 0.6837146 0.6981355 0.7755751 0.8009117 0.8529648 0.8601284 0.9754223 0.9988469 1.0194547 1.0498801 1.1180673 1.1409215 1.1800358 1.2030815 1.3130306 1.3462682 1.4055518 1.4371764 1.5755450 1.6254768 1.6449989 1.6900267 1.7019306 1.7189493 1.7829283 1.8168044 1.8629120 1.8887041 1.9449134 1.9615041 1.9674821 1.9921043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.42222 1906 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142166 -6.5141938 -6.5141924 -6.5119852 -6.5119799 -6.5116596 -6.5116562 -6.5045593 -6.5045451 -6.5045049 -6.5044944 -5.7618676 -5.7618675 -3.3048578 -3.3048574 -3.2771315 -3.2771313 -3.2564372 -3.2564361 -1.5116812 -1.5116093 -1.5107342 -1.5105868 -1.5077204 -1.5076908 -1.5048205 -1.5047514 -1.5043871 -1.5043218 -1.5020649 -1.5019547 -1.5015310 -1.5014716 -1.4994996 -1.4994856 -1.4985734 -1.4985078 -1.4968050 -1.4967432 -0.0907569 -0.0783478 0.0275042 0.0316931 0.2193411 0.2283000 0.3145712 0.3206670 0.4146630 0.4254236 0.4522841 0.4541127 0.4770730 0.4812005 0.4939030 0.4989935 0.5557236 0.5630375 0.6571122 0.6586637 0.6881633 0.7034876 0.7790617 0.7966332 0.8472436 0.8597897 0.9656912 0.9871523 1.0073457 1.0354520 1.1215317 1.1424473 1.1874626 1.2091801 1.2932736 1.3264049 1.3900146 1.4177602 1.5894489 1.6396240 1.6569242 1.6860664 1.7076923 1.7225821 1.7862221 1.8147900 1.8597590 1.8802277 1.9294697 1.9488423 1.9678863 1.9841166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.44444 1907 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142250 -6.5142222 -6.5141986 -6.5141974 -6.5119858 -6.5119816 -6.5116597 -6.5116536 -6.5045605 -6.5045454 -6.5045035 -6.5044938 -5.7618657 -5.7618656 -3.3048926 -3.3048925 -3.2771283 -3.2771279 -3.2564343 -3.2564338 -1.5117356 -1.5116977 -1.5106498 -1.5104815 -1.5077846 -1.5077621 -1.5049116 -1.5048388 -1.5044962 -1.5044121 -1.5020638 -1.5019279 -1.5013074 -1.5012964 -1.4993595 -1.4993167 -1.4985683 -1.4985014 -1.4968014 -1.4967443 -0.0787678 -0.0688513 0.0323440 0.0354925 0.2098648 0.2179613 0.3047310 0.3100102 0.4169802 0.4247917 0.4525063 0.4558517 0.4756818 0.4803615 0.4968310 0.5005893 0.5562984 0.5627666 0.6578341 0.6591360 0.6928364 0.7082174 0.7804121 0.7896040 0.8449516 0.8637087 0.9564820 0.9759976 0.9975951 1.0230973 1.1271653 1.1470486 1.1946415 1.2145918 1.2769230 1.3088269 1.3783273 1.4006829 1.6039819 1.6522316 1.6687655 1.6789316 1.7100751 1.7247632 1.7879701 1.8131795 1.8604528 1.8732317 1.9174213 1.9321441 1.9711929 1.9763463 1.9943520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.46667 1908 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142213 -6.5142017 -6.5141961 -6.5119828 -6.5119799 -6.5116586 -6.5116529 -6.5045592 -6.5045454 -6.5045008 -6.5044931 -5.7618643 -5.7618643 -3.3049157 -3.3049156 -3.2771261 -3.2771257 -3.2564321 -3.2564316 -1.5117305 -1.5116912 -1.5105731 -1.5104232 -1.5077882 -1.5077872 -1.5049285 -1.5048988 -1.5045071 -1.5044656 -1.5020563 -1.5019004 -1.5011393 -1.5011249 -1.4992611 -1.4992177 -1.4985518 -1.4984693 -1.4967674 -1.4967376 -0.0689383 -0.0623846 0.0347918 0.0377090 0.2037943 0.2113636 0.2974197 0.3012878 0.4191887 0.4238496 0.4530085 0.4577261 0.4746476 0.4798270 0.4989494 0.5017453 0.5566841 0.5623178 0.6583980 0.6595319 0.6970033 0.7117095 0.7800401 0.7830533 0.8454613 0.8683743 0.9490897 0.9675454 0.9905047 1.0137431 1.1332072 1.1524199 1.2002204 1.2178355 1.2661163 1.2946279 1.3715514 1.3867837 1.6187936 1.6564102 1.6758963 1.6795795 1.7096482 1.7229260 1.7899968 1.8120422 1.8622391 1.8699804 1.9101586 1.9178095 1.9604522 1.9855954 1.9877574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.48889 1909 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142277 -6.5142034 -6.5142007 -6.5119834 -6.5119828 -6.5116587 -6.5116547 -6.5045601 -6.5045465 -6.5045017 -6.5044947 -5.7618637 -5.7618637 -3.3049287 -3.3049277 -3.2771251 -3.2771248 -3.2564316 -3.2564308 -1.5118025 -1.5117237 -1.5105596 -1.5103960 -1.5078782 -1.5078142 -1.5049806 -1.5049406 -1.5045670 -1.5045325 -1.5020520 -1.5019225 -1.5010706 -1.5010484 -1.4992593 -1.4991712 -1.4985454 -1.4984827 -1.4967685 -1.4967580 -0.0624126 -0.0599947 0.0356113 0.0386638 0.2008935 0.2082785 0.2937686 0.2960948 0.4210543 0.4226176 0.4533884 0.4589201 0.4740702 0.4795677 0.5000634 0.5023305 0.5568864 0.5619812 0.6587032 0.6597502 0.6995876 0.7135025 0.7792124 0.7792868 0.8466638 0.8713046 0.9449425 0.9629622 0.9867248 1.0086251 1.1372140 1.1560789 1.2032364 1.2184771 1.2620000 1.2858554 1.3700236 1.3774276 1.6334032 1.6469743 1.6813851 1.6858262 1.7103417 1.7169376 1.7924229 1.8108437 1.8607136 1.8726782 1.9067196 1.9087703 1.9541498 1.9822103 1.9972100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3644.354 Mflops Seclr4(Backtransform (CPU)) : 0.010 1264.982 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.00000 1910 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140974 -6.5140608 -6.5140608 -6.5119974 -6.5119974 -6.5116792 -6.5116792 -6.5045780 -6.5045780 -6.5045253 -6.5045253 -5.7619324 -5.7619324 -3.3037139 -3.3037139 -3.2772415 -3.2772415 -3.2565333 -3.2565333 -1.5162147 -1.5162147 -1.5102771 -1.5102771 -1.5085274 -1.5085274 -1.5052917 -1.5052917 -1.5034524 -1.5034524 -1.5026355 -1.5026355 -1.5016490 -1.5016490 -1.5015149 -1.5015149 -1.4990435 -1.4990435 -1.4970356 -1.4970356 -0.2458057 -0.2458057 -0.0993215 -0.0993215 0.2637858 0.2637858 0.3970064 0.3970064 0.4444170 0.4444170 0.4955164 0.4955164 0.5132620 0.5132620 0.5264810 0.5264810 0.5492372 0.5492372 0.7103593 0.7103593 0.8533433 0.8533433 0.8658224 0.8658224 1.0041107 1.0041107 1.0404406 1.0404406 1.1629272 1.1629272 1.3085739 1.3085739 1.4109363 1.4109363 1.4686923 1.4686923 1.4774765 1.4774765 1.5428566 1.5428566 1.6089255 1.6089255 1.6170066 1.6170066 1.6442661 1.6442661 1.7111609 1.7111609 1.7327963 1.7327963 1.7957572 1.7957572 1.9529678 1.9529678 1.9707557 1.9707557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.02222 1911 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140938 -6.5140938 -6.5140573 -6.5140573 -6.5119928 -6.5119928 -6.5116760 -6.5116760 -6.5045753 -6.5045753 -6.5045228 -6.5045228 -5.7619320 -5.7619320 -3.3037188 -3.3037188 -3.2772400 -3.2772400 -3.2565321 -3.2565321 -1.5161515 -1.5161515 -1.5101803 -1.5101803 -1.5084868 -1.5084868 -1.5052799 -1.5052799 -1.5034219 -1.5034219 -1.5025989 -1.5025989 -1.5016254 -1.5016254 -1.5014760 -1.5014760 -1.4990091 -1.4990091 -1.4969972 -1.4969972 -0.2452954 -0.2452954 -0.0988522 -0.0988522 0.2642117 0.2642117 0.3973855 0.3973855 0.4439065 0.4439065 0.4960523 0.4960523 0.5126856 0.5126856 0.5268852 0.5268852 0.5491700 0.5491700 0.7105021 0.7105021 0.8462555 0.8462555 0.8678934 0.8678934 0.9970958 0.9970958 1.0414596 1.0414596 1.1702596 1.1702596 1.3117517 1.3117517 1.4112286 1.4112286 1.4579884 1.4579884 1.4763297 1.4763297 1.5471028 1.5471028 1.5996805 1.5996805 1.6241884 1.6241884 1.6440055 1.6440055 1.7133807 1.7133807 1.7342433 1.7342433 1.8069311 1.8069311 1.9390242 1.9390242 1.9685994 1.9685994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.25000 0.50000 0.04444 1912 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140931 -6.5140568 -6.5140568 -6.5119916 -6.5119916 -6.5116719 -6.5116719 -6.5045710 -6.5045710 -6.5045208 -6.5045208 -5.7619309 -5.7619309 -3.3037360 -3.3037360 -3.2772377 -3.2772377 -3.2565301 -3.2565301 -1.5160143 -1.5160143 -1.5100337 -1.5100337 -1.5085094 -1.5085094 -1.5052557 -1.5052557 -1.5033793 -1.5033793 -1.5025728 -1.5025728 -1.5016161 -1.5016161 -1.5014981 -1.5014981 -1.4989661 -1.4989661 -1.4969445 -1.4969445 -0.2437660 -0.2437660 -0.0974458 -0.0974458 0.2654826 0.2654826 0.3985109 0.3985109 0.4424203 0.4424203 0.4975633 0.4975633 0.5111377 0.5111377 0.5278578 0.5278578 0.5489307 0.5489307 0.7109083 0.7109083 0.8298146 0.8298146 0.8705418 0.8705418 0.9788476 0.9788476 1.0437157 1.0437157 1.1899498 1.1899498 1.3178987 1.3178987 1.4122604 1.4122604 1.4396589 1.4396589 1.4702467 1.4702467 1.5455702 1.5455702 1.5895383 1.5895383 1.6328052 1.6328052 1.6468997 1.6468997 1.7165004 1.7165004 1.7453997 1.7453997 1.8325637 1.8325637 1.9132866 1.9132866 1.9576021 1.9576021 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.06667 1913 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140611 -6.5140611 -6.5119923 -6.5119923 -6.5116744 -6.5116744 -6.5045698 -6.5045698 -6.5045253 -6.5045253 -5.7619293 -5.7619293 -3.3037652 -3.3037652 -3.2772353 -3.2772353 -3.2565282 -3.2565282 -1.5158676 -1.5158676 -1.5098644 -1.5098644 -1.5086001 -1.5086001 -1.5053532 -1.5053532 -1.5033406 -1.5033406 -1.5025750 -1.5025750 -1.5017500 -1.5017500 -1.5015457 -1.5015457 -1.4990018 -1.4990018 -1.4969400 -1.4969400 -0.2412200 -0.2412200 -0.0951074 -0.0951074 0.2675815 0.2675815 0.4003589 0.4003589 0.4400893 0.4400893 0.4998036 0.4998036 0.5090347 0.5090347 0.5289358 0.5289358 0.5484677 0.5484677 0.7115228 0.7115228 0.8078454 0.8078454 0.8727371 0.8727371 0.9539856 0.9539856 1.0463572 1.0463572 1.2173882 1.2173882 1.3178996 1.3178996 1.4132645 1.4132645 1.4285063 1.4285063 1.4603547 1.4603547 1.5348286 1.5348286 1.5755487 1.5755487 1.6369668 1.6369668 1.6661106 1.6661106 1.7183285 1.7183285 1.7653993 1.7653993 1.8586092 1.8586092 1.8912381 1.8912381 1.9443065 1.9443065 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.08889 1914 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5141011 -6.5140627 -6.5140627 -6.5119889 -6.5119889 -6.5116740 -6.5116740 -6.5045681 -6.5045681 -6.5045244 -6.5045244 -5.7619271 -5.7619271 -3.3038045 -3.3038045 -3.2772314 -3.2772314 -3.2565249 -3.2565249 -1.5156325 -1.5156325 -1.5095153 -1.5095153 -1.5086446 -1.5086446 -1.5054138 -1.5054138 -1.5032621 -1.5032621 -1.5025535 -1.5025535 -1.5018309 -1.5018309 -1.5016109 -1.5016109 -1.4989887 -1.4989887 -1.4969036 -1.4969036 -0.2376618 -0.2376618 -0.0918440 -0.0918440 0.2704812 0.2704812 0.4028857 0.4028857 0.4370710 0.4370710 0.5020750 0.5020750 0.5071068 0.5071068 0.5296730 0.5296730 0.5477158 0.5477158 0.7122479 0.7122479 0.7830833 0.7830833 0.8742816 0.8742816 0.9263115 0.9263115 1.0490972 1.0490972 1.2467441 1.2467441 1.3069508 1.3069508 1.4051782 1.4051782 1.4300070 1.4300070 1.4572509 1.4572509 1.5217782 1.5217782 1.5618435 1.5618435 1.6388129 1.6388129 1.6913624 1.6913624 1.7216198 1.7216198 1.7851474 1.7851474 1.8500326 1.8500326 1.9072489 1.9072489 1.9376745 1.9376745 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 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)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.333 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.11111 1915 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5141073 -6.5140749 -6.5140749 -6.5119865 -6.5119865 -6.5116697 -6.5116697 -6.5045650 -6.5045650 -6.5045212 -6.5045212 -5.7619242 -5.7619242 -3.3038547 -3.3038547 -3.2772263 -3.2772263 -3.2565198 -3.2565198 -1.5153593 -1.5153593 -1.5092148 -1.5092148 -1.5087810 -1.5087810 -1.5055132 -1.5055132 -1.5031570 -1.5031570 -1.5025153 -1.5025153 -1.5019292 -1.5019292 -1.5017145 -1.5017145 -1.4989417 -1.4989417 -1.4968462 -1.4968462 -0.2330981 -0.2330981 -0.0876677 -0.0876677 0.2741357 0.2741357 0.4059979 0.4059979 0.4335001 0.4335001 0.5016415 0.5016415 0.5079571 0.5079571 0.5294938 0.5294938 0.5466906 0.5466906 0.7127587 0.7127587 0.7580737 0.7580737 0.8720935 0.8720935 0.9011797 0.9011797 1.0518385 1.0518385 1.2590111 1.2590111 1.3044811 1.3044811 1.3850253 1.3850253 1.4309889 1.4309889 1.4685647 1.4685647 1.5125417 1.5125417 1.5554639 1.5554639 1.6405362 1.6405362 1.7053619 1.7053619 1.7298810 1.7298810 1.7974242 1.7974242 1.8338892 1.8338892 1.9326083 1.9326083 1.9500124 1.9500124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.13333 1916 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141166 -6.5140836 -6.5140836 -6.5119863 -6.5119863 -6.5116698 -6.5116698 -6.5045635 -6.5045635 -6.5045213 -6.5045213 -5.7619209 -5.7619209 -3.3039136 -3.3039136 -3.2772208 -3.2772208 -3.2565150 -3.2565150 -1.5150751 -1.5150751 -1.5089786 -1.5089786 -1.5087922 -1.5087922 -1.5056637 -1.5056637 -1.5031063 -1.5031063 -1.5025070 -1.5025070 -1.5020535 -1.5020535 -1.5017958 -1.5017958 -1.4989220 -1.4989220 -1.4968460 -1.4968460 -0.2275387 -0.2275387 -0.0825950 -0.0825950 0.2784799 0.2784799 0.4094839 0.4094839 0.4295535 0.4295535 0.4986973 0.4986973 0.5111506 0.5111506 0.5276608 0.5276608 0.5455679 0.5455679 0.7116660 0.7116660 0.7359803 0.7359803 0.8546914 0.8546914 0.8915812 0.8915812 1.0544771 1.0544771 1.2392401 1.2392401 1.3254827 1.3254827 1.3582668 1.3582668 1.4342410 1.4342410 1.4678212 1.4678212 1.5249471 1.5249471 1.5577025 1.5577025 1.6418793 1.6418793 1.7065181 1.7065181 1.7334788 1.7334788 1.7918489 1.7918489 1.8439218 1.8439218 1.9539282 1.9539282 1.9779956 1.9779956 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)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.15556 1917 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141202 -6.5141202 -6.5140876 -6.5140876 -6.5119852 -6.5119852 -6.5116670 -6.5116670 -6.5045603 -6.5045603 -6.5045215 -6.5045215 -5.7619171 -5.7619171 -3.3039794 -3.3039794 -3.2772141 -3.2772141 -3.2565095 -3.2565095 -1.5146766 -1.5146766 -1.5091217 -1.5091217 -1.5082720 -1.5082720 -1.5057289 -1.5057289 -1.5030494 -1.5030494 -1.5024823 -1.5024823 -1.5021719 -1.5021719 -1.5018311 -1.5018311 -1.4988692 -1.4988692 -1.4968532 -1.4968532 -0.2209961 -0.2209961 -0.0766481 -0.0766481 0.2834212 0.2834212 0.4126130 0.4126130 0.4258175 0.4258175 0.4948973 0.4948973 0.5146126 0.5146126 0.5234818 0.5234818 0.5446143 0.5446143 0.7032646 0.7032646 0.7238908 0.7238908 0.8279651 0.8279651 0.8928211 0.8928211 1.0567910 1.0567910 1.2120592 1.2120592 1.3251262 1.3251262 1.3422995 1.3422995 1.4456537 1.4456537 1.4618205 1.4618205 1.5428447 1.5428447 1.5733440 1.5733440 1.6419857 1.6419857 1.7030877 1.7030877 1.7257746 1.7257746 1.7793330 1.7793330 1.8758200 1.8758200 1.9783963 1.9783963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.17778 1918 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141282 -6.5141282 -6.5140987 -6.5140987 -6.5119853 -6.5119853 -6.5116610 -6.5116610 -6.5045589 -6.5045589 -6.5045173 -6.5045173 -5.7619129 -5.7619129 -3.3040533 -3.3040533 -3.2772068 -3.2772068 -3.2565033 -3.2565033 -1.5142166 -1.5142166 -1.5093351 -1.5093351 -1.5077550 -1.5077550 -1.5058693 -1.5058693 -1.5030798 -1.5030798 -1.5024981 -1.5024981 -1.5022643 -1.5022643 -1.5017946 -1.5017946 -1.4988041 -1.4988041 -1.4968403 -1.4968403 -0.2134868 -0.2134868 -0.0698566 -0.0698566 0.2888188 0.2888188 0.4125570 0.4125570 0.4248284 0.4248284 0.4901460 0.4901460 0.5158695 0.5158695 0.5187097 0.5187097 0.5439327 0.5439327 0.6887489 0.6887489 0.7212872 0.7212872 0.8017524 0.8017524 0.8962581 0.8962581 1.0583095 1.0583095 1.1850039 1.1850039 1.2954668 1.2954668 1.3346875 1.3346875 1.4558493 1.4558493 1.4760048 1.4760048 1.5521685 1.5521685 1.5971197 1.5971197 1.6406843 1.6406843 1.7007753 1.7007753 1.7133485 1.7133485 1.7725625 1.7725625 1.9153216 1.9153216 1.9973939 1.9973939 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) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.20000 1919 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141365 -6.5141365 -6.5141084 -6.5141084 -6.5119844 -6.5119844 -6.5116608 -6.5116608 -6.5045575 -6.5045575 -6.5045162 -6.5045162 -5.7619085 -5.7619085 -3.3041319 -3.3041319 -3.2771995 -3.2771995 -3.2564968 -3.2564968 -1.5138372 -1.5138372 -1.5095267 -1.5095267 -1.5072183 -1.5072183 -1.5060148 -1.5060148 -1.5031761 -1.5031761 -1.5026168 -1.5026168 -1.5022653 -1.5022653 -1.5017089 -1.5017089 -1.4987802 -1.4987802 -1.4968337 -1.4968337 -0.2050338 -0.2050338 -0.0622607 -0.0622607 0.2944600 0.2944600 0.4072818 0.4072818 0.4281819 0.4281819 0.4838145 0.4838145 0.5083104 0.5083104 0.5204125 0.5204125 0.5435331 0.5435331 0.6764163 0.6764163 0.7192767 0.7192767 0.7795523 0.7795523 0.9001167 0.9001167 1.0581302 1.0581302 1.1607020 1.1607020 1.2648750 1.2648750 1.3150270 1.3150270 1.4573073 1.4573073 1.5091592 1.5091592 1.5604622 1.5604622 1.6049770 1.6049770 1.6439881 1.6439881 1.6931130 1.6931130 1.7176927 1.7176927 1.7733477 1.7733477 1.9571431 1.9571431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.22222 1920 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141492 -6.5141492 -6.5141251 -6.5141251 -6.5119854 -6.5119854 -6.5116606 -6.5116606 -6.5045553 -6.5045553 -6.5045161 -6.5045161 -5.7619040 -5.7619040 -3.3042152 -3.3042152 -3.2771920 -3.2771920 -3.2564902 -3.2564902 -1.5134734 -1.5134734 -1.5098081 -1.5098081 -1.5067611 -1.5067611 -1.5061420 -1.5061420 -1.5033371 -1.5033371 -1.5027873 -1.5027873 -1.5022263 -1.5022263 -1.5015865 -1.5015865 -1.4987252 -1.4987252 -1.4968516 -1.4968516 -0.1956659 -0.1956659 -0.0539137 -0.0539137 0.2999993 0.2999993 0.3988948 0.3988948 0.4332077 0.4332077 0.4751801 0.4751801 0.5007643 0.5007643 0.5207889 0.5207889 0.5437205 0.5437205 0.6679049 0.6679049 0.7139727 0.7139727 0.7646151 0.7646151 0.9036106 0.9036106 1.0548702 1.0548702 1.1413792 1.1413792 1.2349416 1.2349416 1.2903636 1.2903636 1.4580836 1.4580836 1.5362826 1.5362826 1.5726213 1.5726213 1.5966936 1.5966936 1.6493354 1.6493354 1.6855449 1.6855449 1.7398087 1.7398087 1.7836415 1.7836415 1.9963878 1.9963878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.24444 1921 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141569 -6.5141370 -6.5141370 -6.5119866 -6.5119866 -6.5116604 -6.5116604 -6.5045553 -6.5045553 -6.5045159 -6.5045159 -5.7618992 -5.7618992 -3.3042998 -3.3042998 -3.2771835 -3.2771835 -3.2564832 -3.2564832 -1.5130383 -1.5130383 -1.5100546 -1.5100546 -1.5066093 -1.5066093 -1.5058435 -1.5058435 -1.5035246 -1.5035246 -1.5029875 -1.5029875 -1.5021770 -1.5021770 -1.5013960 -1.5013960 -1.4987161 -1.4987161 -1.4968656 -1.4968656 -0.1854212 -0.1854212 -0.0448857 -0.0448857 0.3048319 0.3048319 0.3882366 0.3882366 0.4385904 0.4385904 0.4648144 0.4648144 0.4948292 0.4948292 0.5185482 0.5185482 0.5449005 0.5449005 0.6628215 0.6628215 0.7044177 0.7044177 0.7584770 0.7584770 0.9059435 0.9059435 1.0474664 1.0474664 1.1286375 1.1286375 1.2063994 1.2063994 1.2643963 1.2643963 1.4562145 1.4562145 1.5446586 1.5446586 1.5762713 1.5762713 1.5980159 1.5980159 1.6585891 1.6585891 1.6887840 1.6887840 1.7581005 1.7581005 1.8108284 1.8108284 1.9957350 1.9957350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.26667 1922 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141648 -6.5141648 -6.5141464 -6.5141464 -6.5119855 -6.5119855 -6.5116591 -6.5116591 -6.5045525 -6.5045525 -6.5045138 -6.5045138 -5.7618944 -5.7618944 -3.3043846 -3.3043846 -3.2771756 -3.2771756 -3.2564760 -3.2564760 -1.5126770 -1.5126770 -1.5102476 -1.5102476 -1.5067370 -1.5067370 -1.5052899 -1.5052899 -1.5036890 -1.5036890 -1.5031565 -1.5031565 -1.5021010 -1.5021010 -1.5011606 -1.5011606 -1.4986917 -1.4986917 -1.4968416 -1.4968416 -0.1743517 -0.1743517 -0.0352747 -0.0352747 0.3078088 0.3078088 0.3761106 0.3761106 0.4433153 0.4433153 0.4548435 0.4548435 0.4902440 0.4902440 0.5137165 0.5137165 0.5469922 0.5469922 0.6602221 0.6602221 0.6938215 0.6938215 0.7585520 0.7585520 0.9061282 0.9061282 1.0369706 1.0369706 1.1214611 1.1214611 1.1802947 1.1802947 1.2390195 1.2390195 1.4493313 1.4493313 1.5393168 1.5393168 1.5670577 1.5670577 1.6063761 1.6063761 1.6757128 1.6757128 1.7083726 1.7083726 1.7686980 1.7686980 1.8516106 1.8516106 1.9817834 1.9817834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.28889 1923 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141716 -6.5141716 -6.5141535 -6.5141535 -6.5119845 -6.5119845 -6.5116585 -6.5116585 -6.5045519 -6.5045519 -6.5045113 -6.5045113 -5.7618897 -5.7618897 -3.3044677 -3.3044677 -3.2771678 -3.2771678 -3.2564690 -3.2564690 -1.5123118 -1.5123118 -1.5104347 -1.5104347 -1.5068951 -1.5068951 -1.5047046 -1.5047046 -1.5038508 -1.5038508 -1.5033050 -1.5033050 -1.5020484 -1.5020484 -1.5009032 -1.5009032 -1.4986663 -1.4986663 -1.4968366 -1.4968366 -0.1625252 -0.1625252 -0.0252097 -0.0252097 0.3068405 0.3068405 0.3645722 0.3645722 0.4418140 0.4418140 0.4514839 0.4514839 0.4865598 0.4865598 0.5072844 0.5072844 0.5495400 0.5495400 0.6590462 0.6590462 0.6855455 0.6855455 0.7618801 0.7618801 0.9031189 0.9031189 1.0262513 1.0262513 1.1153248 1.1153248 1.1590365 1.1590365 1.2156749 1.2156749 1.4363401 1.4363401 1.5247220 1.5247220 1.5624822 1.5624822 1.6140707 1.6140707 1.6860311 1.6860311 1.7472210 1.7472210 1.7774250 1.7774250 1.8966819 1.8966819 1.9658062 1.9658062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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= 0.25000 0.50000 0.31111 1924 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141767 -6.5141767 -6.5141565 -6.5141565 -6.5119820 -6.5119820 -6.5116570 -6.5116570 -6.5045506 -6.5045506 -6.5045076 -6.5045076 -5.7618851 -5.7618851 -3.3045478 -3.3045478 -3.2771599 -3.2771599 -3.2564621 -3.2564621 -1.5119827 -1.5119827 -1.5105829 -1.5105829 -1.5070324 -1.5070324 -1.5042326 -1.5042326 -1.5039104 -1.5039104 -1.5033647 -1.5033647 -1.5019807 -1.5019807 -1.5006251 -1.5006251 -1.4986292 -1.4986292 -1.4968219 -1.4968219 -0.1500349 -0.1500349 -0.0148676 -0.0148676 0.2995077 0.2995077 0.3562472 0.3562472 0.4342714 0.4342714 0.4542336 0.4542336 0.4837931 0.4837931 0.5007165 0.5007165 0.5521360 0.5521360 0.6583199 0.6583199 0.6810642 0.6810642 0.7669709 0.7669709 0.8963614 0.8963614 1.0174788 1.0174788 1.1037816 1.1037816 1.1464996 1.1464996 1.1961558 1.1961558 1.4182738 1.4182738 1.5045786 1.5045786 1.5646551 1.5646551 1.6235405 1.6235405 1.6932491 1.6932491 1.7806821 1.7806821 1.7977923 1.7977923 1.9364000 1.9364000 1.9553810 1.9553810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.33333 1925 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141864 -6.5141864 -6.5141677 -6.5141677 -6.5119812 -6.5119812 -6.5116563 -6.5116563 -6.5045523 -6.5045523 -6.5045039 -6.5045039 -5.7618808 -5.7618808 -3.3046243 -3.3046243 -3.2771526 -3.2771526 -3.2564561 -3.2564561 -1.5117161 -1.5117161 -1.5107343 -1.5107343 -1.5071958 -1.5071958 -1.5042878 -1.5042878 -1.5038767 -1.5038767 -1.5031911 -1.5031911 -1.5019913 -1.5019913 -1.5003468 -1.5003468 -1.4986179 -1.4986179 -1.4967802 -1.4967802 -0.1370093 -0.1370093 -0.0044920 -0.0044920 0.2860284 0.2860284 0.3509713 0.3509713 0.4274716 0.4274716 0.4557879 0.4557879 0.4823326 0.4823326 0.4954373 0.4954373 0.5545228 0.5545228 0.6575756 0.6575756 0.6803139 0.6803139 0.7730565 0.7730565 0.8863687 0.8863687 1.0107618 1.0107618 1.0862063 1.0862063 1.1406774 1.1406774 1.1831977 1.1831977 1.3971437 1.3971437 1.4824647 1.4824647 1.5714523 1.5714523 1.6344663 1.6344663 1.6993328 1.6993328 1.7896047 1.7896047 1.8419074 1.8419074 1.9331647 1.9331647 1.9833434 1.9833434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.35556 1926 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141978 -6.5141978 -6.5141738 -6.5141738 -6.5119824 -6.5119824 -6.5116571 -6.5116571 -6.5045531 -6.5045531 -6.5045033 -6.5045033 -5.7618767 -5.7618767 -3.3046944 -3.3046944 -3.2771461 -3.2771461 -3.2564504 -3.2564504 -1.5115693 -1.5115693 -1.5108344 -1.5108344 -1.5073276 -1.5073276 -1.5044504 -1.5044504 -1.5040248 -1.5040248 -1.5027336 -1.5027336 -1.5019744 -1.5019744 -1.5001069 -1.5001069 -1.4985945 -1.4985945 -1.4967918 -1.4967918 -0.1236266 -0.1236266 0.0055920 0.0055920 0.2693683 0.2693683 0.3456988 0.3456988 0.4226483 0.4226483 0.4554519 0.4554519 0.4820028 0.4820028 0.4924875 0.4924875 0.5565516 0.5565516 0.6570544 0.6570544 0.6822800 0.6822800 0.7794822 0.7794822 0.8747092 0.8747092 1.0045902 1.0045902 1.0670936 1.0670936 1.1356485 1.1356485 1.1789889 1.1789889 1.3746535 1.3746535 1.4602129 1.4602129 1.5811262 1.5811262 1.6463476 1.6463476 1.7043153 1.7043153 1.7962363 1.7962363 1.8760139 1.8760139 1.9335925 1.9335925 1.9871401 1.9871401 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.37778 1927 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5142025 -6.5141804 -6.5141804 -6.5119842 -6.5119842 -6.5116571 -6.5116571 -6.5045539 -6.5045539 -6.5045014 -6.5045014 -5.7618732 -5.7618732 -3.3047573 -3.3047573 -3.2771405 -3.2771405 -3.2564453 -3.2564453 -1.5115170 -1.5115170 -1.5108286 -1.5108286 -1.5074645 -1.5074645 -1.5045881 -1.5045881 -1.5041513 -1.5041513 -1.5023330 -1.5023330 -1.5019215 -1.5019215 -1.4998412 -1.4998412 -1.4985730 -1.4985730 -1.4967964 -1.4967964 -0.1101416 -0.1101416 0.0149567 0.0149567 0.2522441 0.2522441 0.3381787 0.3381787 0.4203073 0.4203073 0.4542725 0.4542725 0.4814391 0.4814391 0.4924392 0.4924392 0.5581435 0.5581435 0.6569871 0.6569871 0.6858681 0.6858681 0.7853503 0.7853503 0.8635069 0.8635069 0.9972116 0.9972116 1.0488194 1.0488194 1.1315518 1.1315518 1.1817604 1.1817604 1.3519835 1.3519835 1.4388158 1.4388158 1.5926312 1.5926312 1.6586607 1.6586607 1.7078764 1.7078764 1.8016699 1.8016699 1.8814225 1.8814225 1.9589461 1.9589461 1.9751259 1.9751259 1.9917612 1.9917612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.40000 1928 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142101 -6.5142101 -6.5141861 -6.5141861 -6.5119835 -6.5119835 -6.5116569 -6.5116569 -6.5045528 -6.5045528 -6.5045002 -6.5045002 -5.7618701 -5.7618701 -3.3048119 -3.3048119 -3.2771356 -3.2771356 -3.2564404 -3.2564404 -1.5115619 -1.5115619 -1.5107425 -1.5107425 -1.5075877 -1.5075877 -1.5046844 -1.5046844 -1.5042575 -1.5042575 -1.5020826 -1.5020826 -1.5017690 -1.5017690 -1.4996375 -1.4996375 -1.4985510 -1.4985510 -1.4967899 -1.4967899 -0.0969221 -0.0969221 0.0230820 0.0230820 0.2364462 0.2364462 0.3283081 0.3283081 0.4200411 0.4200411 0.4534117 0.4534117 0.4802661 0.4802661 0.4943893 0.4943893 0.5592734 0.5592734 0.6573370 0.6573370 0.6903579 0.6903579 0.7892296 0.7892296 0.8551539 0.8551539 0.9878919 0.9878919 1.0322036 1.0322036 1.1308037 1.1308037 1.1881147 1.1881147 1.3299962 1.3299962 1.4189784 1.4189784 1.6052998 1.6052998 1.6706555 1.6706555 1.7097615 1.7097615 1.8054121 1.8054121 1.8751457 1.8751457 1.9538402 1.9538402 1.9742338 1.9742338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.42222 1929 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142165 -6.5141912 -6.5141912 -6.5119811 -6.5119811 -6.5116568 -6.5116568 -6.5045508 -6.5045508 -6.5044984 -6.5044984 -5.7618676 -5.7618676 -3.3048570 -3.3048570 -3.2771312 -3.2771312 -3.2564365 -3.2564365 -1.5116103 -1.5116103 -1.5106453 -1.5106453 -1.5076988 -1.5076988 -1.5047595 -1.5047595 -1.5043451 -1.5043451 -1.5019865 -1.5019865 -1.5015115 -1.5015115 -1.4994609 -1.4994609 -1.4985357 -1.4985357 -1.4967485 -1.4967485 -0.0845023 -0.0845023 0.0294360 0.0294360 0.2232013 0.2232013 0.3173739 0.3173739 0.4208305 0.4208305 0.4533673 0.4533673 0.4790541 0.4790541 0.4968781 0.4968781 0.5599703 0.5599703 0.6579225 0.6579225 0.6952226 0.6952226 0.7896097 0.7896097 0.8517231 0.8517231 0.9772332 0.9772332 1.0177317 1.0177317 1.1337435 1.1337435 1.1958962 1.1958962 1.3094892 1.3094892 1.4013693 1.4013693 1.6186385 1.6186385 1.6807583 1.6807583 1.7104827 1.7104827 1.8066743 1.8066743 1.8694078 1.8694078 1.9398372 1.9398372 1.9664123 1.9664123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.44444 1930 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142230 -6.5141970 -6.5141970 -6.5119818 -6.5119818 -6.5116568 -6.5116568 -6.5045524 -6.5045524 -6.5044976 -6.5044976 -5.7618656 -5.7618656 -3.3048922 -3.3048922 -3.2771281 -3.2771281 -3.2564339 -3.2564339 -1.5116909 -1.5116909 -1.5105663 -1.5105663 -1.5077689 -1.5077689 -1.5048755 -1.5048755 -1.5044354 -1.5044354 -1.5020033 -1.5020033 -1.5012901 -1.5012901 -1.4993201 -1.4993201 -1.4985327 -1.4985327 -1.4967488 -1.4967488 -0.0736462 -0.0736462 0.0336689 0.0336689 0.2132968 0.2132968 0.3070616 0.3070616 0.4217881 0.4217881 0.4540403 0.4540403 0.4780899 0.4780899 0.4991082 0.4991082 0.5603143 0.5603143 0.6585501 0.6585501 0.6999291 0.6999291 0.7866521 0.7866521 0.8531958 0.8531958 0.9665749 0.9665749 1.0060064 1.0060064 1.1390419 1.1390419 1.2037727 1.2037727 1.2914084 1.2914084 1.3867712 1.3867712 1.6321657 1.6321657 1.6854159 1.6854159 1.7126977 1.7126977 1.8050634 1.8050634 1.8670405 1.8670405 1.9263609 1.9263609 1.9628940 1.9628940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.46667 1931 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142261 -6.5142261 -6.5142017 -6.5142017 -6.5119835 -6.5119835 -6.5116564 -6.5116564 -6.5045537 -6.5045537 -6.5044987 -6.5044987 -5.7618644 -5.7618644 -3.3049165 -3.3049165 -3.2771260 -3.2771260 -3.2564323 -3.2564323 -1.5117447 -1.5117447 -1.5105109 -1.5105109 -1.5077977 -1.5077977 -1.5049406 -1.5049406 -1.5045337 -1.5045337 -1.5020021 -1.5020021 -1.5011386 -1.5011386 -1.4992495 -1.4992495 -1.4985242 -1.4985242 -1.4967661 -1.4967661 -0.0653754 -0.0653754 0.0358832 0.0358832 0.2069920 0.2069920 0.2989938 0.2989938 0.4224857 0.4224857 0.4549582 0.4549582 0.4774516 0.4774516 0.5007243 0.5007243 0.5604291 0.5604291 0.6590565 0.6590565 0.7038113 0.7038113 0.7826052 0.7826052 0.8570271 0.8570271 0.9576167 0.9576167 0.9977269 0.9977269 1.1446433 1.1446433 1.2105633 1.2105633 1.2771457 1.2771457 1.3761421 1.3761421 1.6452302 1.6452302 1.6824470 1.6824470 1.7178977 1.7178977 1.8014854 1.8014854 1.8680981 1.8680981 1.9147875 1.9147875 1.9638595 1.9638595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.48889 1932 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142250 -6.5142250 -6.5142006 -6.5142006 -6.5119828 -6.5119828 -6.5116580 -6.5116580 -6.5045546 -6.5045546 -6.5044979 -6.5044979 -5.7618637 -5.7618637 -3.3049277 -3.3049277 -3.2771252 -3.2771252 -3.2564312 -3.2564312 -1.5117644 -1.5117644 -1.5104909 -1.5104909 -1.5078119 -1.5078119 -1.5049502 -1.5049502 -1.5045213 -1.5045213 -1.5019683 -1.5019683 -1.5010557 -1.5010557 -1.4992395 -1.4992395 -1.4985116 -1.4985116 -1.4967655 -1.4967655 -0.0608278 -0.0608278 0.0366776 0.0366776 0.2040292 0.2040292 0.2945423 0.2945423 0.4228266 0.4228266 0.4555910 0.4555910 0.4771461 0.4771461 0.5015640 0.5015640 0.5604472 0.5604472 0.6593367 0.6593367 0.7060639 0.7060639 0.7798823 0.7798823 0.8600434 0.8600434 0.9523262 0.9523262 0.9934504 0.9934504 1.1482842 1.1482842 1.2147703 1.2147703 1.2688575 1.2688575 1.3704867 1.3704867 1.6559489 1.6559489 1.6758381 1.6758381 1.7223011 1.7223011 1.7984518 1.7984518 1.8704101 1.8704101 1.9073690 1.9073690 1.9668319 1.9668319 1.9950140 1.9950140 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 95 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)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.00000 1933 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140814 -6.5140591 -6.5140549 -6.5119910 -6.5119849 -6.5116746 -6.5116635 -6.5045814 -6.5045791 -6.5045404 -6.5044728 -5.7619341 -5.7619303 -3.3037170 -3.3037088 -3.2772398 -3.2772377 -3.2565338 -3.2565325 -1.5163657 -1.5159320 -1.5102786 -1.5100505 -1.5087690 -1.5079265 -1.5055071 -1.5050064 -1.5036937 -1.5034146 -1.5025710 -1.5020430 -1.5019795 -1.5019473 -1.5012455 -1.5010033 -1.4994316 -1.4989938 -1.4968876 -1.4964664 -0.2969916 -0.1795731 -0.0929418 -0.0832875 0.1939096 0.2274358 0.2906667 0.4622886 0.4637167 0.4974587 0.4993913 0.4996460 0.5080950 0.5127145 0.5327180 0.5337461 0.5549260 0.5697326 0.7300013 0.7919271 0.7929517 0.8693054 0.9133924 0.9513796 0.9781662 1.0151932 1.0420284 1.0430400 1.1378175 1.1620173 1.1906736 1.2211285 1.2961329 1.3933307 1.3954375 1.4142047 1.4474505 1.4756170 1.4760935 1.4821762 1.5211426 1.5661546 1.6433693 1.7337391 1.7439953 1.7458901 1.7627184 1.7791802 1.8267854 1.8355434 1.8768438 1.8971552 1.9176591 1.9878666 1.9879428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.02222 1934 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140866 -6.5140617 -6.5140560 -6.5119918 -6.5119851 -6.5116762 -6.5116652 -6.5045816 -6.5045790 -6.5045455 -6.5044740 -5.7619338 -5.7619300 -3.3037230 -3.3037148 -3.2772399 -3.2772372 -3.2565334 -3.2565323 -1.5163173 -1.5159221 -1.5102557 -1.5100321 -1.5088024 -1.5079680 -1.5055547 -1.5050167 -1.5036895 -1.5034141 -1.5025826 -1.5020793 -1.5020180 -1.5019465 -1.5012561 -1.5010830 -1.4994369 -1.4990062 -1.4969284 -1.4964825 -0.2964673 -0.1791078 -0.0924822 -0.0828057 0.1944256 0.2279007 0.2910317 0.4621795 0.4637440 0.4956005 0.4996719 0.5008397 0.5078900 0.5123842 0.5327888 0.5336723 0.5547070 0.5704607 0.7298119 0.7884761 0.7921716 0.8694045 0.9128592 0.9437694 0.9736158 1.0084855 1.0436780 1.0445333 1.1436433 1.1634309 1.1912182 1.2277347 1.3005631 1.3643716 1.4118858 1.4204100 1.4273820 1.4711248 1.4760198 1.5046196 1.5240061 1.5804464 1.6438232 1.7171053 1.7191083 1.7485858 1.7773894 1.7925840 1.8263781 1.8358869 1.8731841 1.9013648 1.9154997 1.9809976 1.9900209 1.9914502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.04444 1935 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140919 -6.5140671 -6.5140600 -6.5119922 -6.5119869 -6.5116778 -6.5116687 -6.5045837 -6.5045804 -6.5045472 -6.5044760 -5.7619328 -5.7619292 -3.3037406 -3.3037346 -3.2772381 -3.2772363 -3.2565321 -3.2565313 -1.5162112 -1.5158497 -1.5101529 -1.5099119 -1.5089040 -1.5080343 -1.5056799 -1.5050788 -1.5036553 -1.5034338 -1.5025956 -1.5021306 -1.5020443 -1.5019339 -1.5013207 -1.5011319 -1.4994634 -1.4990226 -1.4969358 -1.4964981 -0.2948950 -0.1777131 -0.0911040 -0.0813620 0.1959722 0.2292911 0.2921222 0.4618647 0.4637920 0.4927309 0.4996856 0.5025287 0.5072633 0.5115025 0.5329897 0.5334143 0.5540400 0.5725069 0.7289846 0.7765371 0.7928744 0.8695482 0.9105090 0.9244368 0.9617571 0.9906010 1.0454539 1.0496970 1.1553718 1.1718198 1.1926178 1.2460861 1.3092362 1.3309971 1.4037191 1.4054145 1.4337143 1.4700843 1.4764463 1.5387043 1.5397379 1.6073936 1.6448472 1.6874857 1.6951954 1.7399387 1.7775218 1.8247161 1.8266004 1.8371810 1.8624561 1.9084783 1.9139952 1.9613502 1.9647352 1.9997829 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)) : 0.190 2522.284 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 0.00000 0.06667 1936 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140892 -6.5140685 -6.5140661 -6.5119946 -6.5119874 -6.5116773 -6.5116686 -6.5045831 -6.5045810 -6.5045458 -6.5044771 -5.7619311 -5.7619277 -3.3037683 -3.3037646 -3.2772354 -3.2772338 -3.2565297 -3.2565293 -1.5160482 -1.5155841 -1.5099310 -1.5097060 -1.5089959 -1.5081696 -1.5057129 -1.5051267 -1.5036215 -1.5033461 -1.5025767 -1.5021352 -1.5021143 -1.5018959 -1.5013903 -1.5012237 -1.4994564 -1.4990092 -1.4969393 -1.4965356 -0.2922766 -0.1753936 -0.0888108 -0.0789617 0.1985447 0.2315951 0.2939212 0.4613698 0.4637315 0.4896639 0.4994986 0.5037102 0.5062179 0.5103324 0.5328279 0.5332674 0.5529171 0.5755028 0.7261717 0.7612864 0.7939047 0.8693748 0.8956417 0.9077983 0.9467085 0.9657378 1.0482119 1.0547777 1.1613036 1.1945811 1.1956880 1.2709123 1.2991199 1.3082618 1.3783341 1.3976389 1.4541285 1.4773564 1.4774120 1.5651184 1.5702092 1.6267022 1.6424347 1.6727975 1.6780949 1.7199028 1.7770102 1.8200643 1.8364908 1.8442186 1.8577867 1.9047626 1.9258410 1.9331381 1.9492067 1.9914918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.08889 1937 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5140938 -6.5140732 -6.5140712 -6.5119938 -6.5119867 -6.5116771 -6.5116686 -6.5045819 -6.5045806 -6.5045441 -6.5044774 -5.7619288 -5.7619255 -3.3038080 -3.3038044 -3.2772317 -3.2772301 -3.2565262 -3.2565260 -1.5158230 -1.5153759 -1.5096451 -1.5094442 -1.5090649 -1.5082650 -1.5057996 -1.5052160 -1.5035583 -1.5032716 -1.5025494 -1.5022330 -1.5021915 -1.5018653 -1.5014842 -1.5013162 -1.4994382 -1.4989878 -1.4969381 -1.4965341 -0.2886154 -0.1721579 -0.0856088 -0.0756148 0.2021345 0.2347895 0.2963995 0.4607288 0.4633276 0.4867404 0.4987930 0.5040104 0.5045758 0.5093757 0.5316643 0.5335437 0.5514258 0.5789230 0.7176443 0.7495245 0.7949325 0.8669622 0.8682490 0.8951766 0.9346381 0.9376401 1.0518802 1.0590549 1.1651802 1.1968853 1.2273693 1.2602169 1.2919819 1.3072001 1.3465554 1.4122367 1.4718234 1.4801500 1.4929139 1.5817942 1.5871560 1.6311155 1.6434594 1.6635962 1.6942936 1.6986286 1.7768048 1.8053107 1.8297680 1.8354123 1.8709663 1.8968661 1.9067211 1.9338802 1.9500504 1.9670217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.11111 1938 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141044 -6.5140759 -6.5140721 -6.5119899 -6.5119824 -6.5116760 -6.5116678 -6.5045794 -6.5045791 -6.5045421 -6.5044774 -5.7619260 -5.7619227 -3.3038575 -3.3038530 -3.2772268 -3.2772253 -3.2565219 -3.2565214 -1.5155265 -1.5150983 -1.5093550 -1.5092397 -1.5089346 -1.5083495 -1.5058647 -1.5052994 -1.5034634 -1.5031460 -1.5025199 -1.5023415 -1.5022616 -1.5018225 -1.5015703 -1.5014027 -1.4994100 -1.4989454 -1.4969271 -1.4964934 -0.2839162 -0.1680183 -0.0815072 -0.0713352 0.2067304 0.2388409 0.2995157 0.4599703 0.4622446 0.4843712 0.4973228 0.5016073 0.5030199 0.5091118 0.5297217 0.5337157 0.5498801 0.5821413 0.7022338 0.7451400 0.7951544 0.8373735 0.8644377 0.8756719 0.9100489 0.9284209 1.0564080 1.0626217 1.1692438 1.1989601 1.2294322 1.2479944 1.2848037 1.3081278 1.3437094 1.4299477 1.4821570 1.4889589 1.5145438 1.5771154 1.5803825 1.6467658 1.6567550 1.6644517 1.6773492 1.7232198 1.7788789 1.7838181 1.8222640 1.8281470 1.8691173 1.8843300 1.8848594 1.9349126 1.9419068 1.9692876 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.13333 1939 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141200 -6.5141169 -6.5140902 -6.5140834 -6.5119928 -6.5119847 -6.5116756 -6.5116680 -6.5045808 -6.5045792 -6.5045400 -6.5044781 -5.7619227 -5.7619194 -3.3039174 -3.3039121 -3.2772216 -3.2772199 -3.2565171 -3.2565167 -1.5152039 -1.5148231 -1.5094895 -1.5089263 -1.5086465 -1.5085465 -1.5060109 -1.5054361 -1.5033920 -1.5030702 -1.5025568 -1.5024919 -1.5023104 -1.5018096 -1.5017121 -1.5015947 -1.4993801 -1.4989256 -1.4969718 -1.4965035 -0.2781858 -0.1629925 -0.0765204 -0.0661454 0.2123149 0.2437001 0.3032105 0.4590993 0.4601768 0.4828678 0.4944492 0.4961900 0.5009839 0.5092446 0.5273088 0.5336315 0.5487419 0.5844120 0.6854676 0.7447701 0.7924350 0.8091492 0.8526432 0.8550430 0.8894573 0.9250829 1.0617219 1.0656054 1.1737454 1.1959890 1.2037421 1.2305159 1.2780131 1.3184769 1.3698391 1.4351065 1.4935953 1.5070051 1.5207273 1.5665123 1.5862583 1.6404497 1.6510044 1.6829548 1.6872959 1.7384753 1.7716381 1.7854256 1.8135170 1.8167763 1.8688763 1.8699199 1.8726032 1.9136581 1.9390920 1.9865751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.15556 1940 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141192 -6.5140933 -6.5140891 -6.5119870 -6.5119857 -6.5116711 -6.5116677 -6.5045770 -6.5045757 -6.5045357 -6.5044785 -5.7619187 -5.7619157 -3.3039838 -3.3039778 -3.2772149 -3.2772148 -3.2565115 -3.2565099 -1.5147851 -1.5144870 -1.5096336 -1.5088067 -1.5082810 -1.5082003 -1.5061400 -1.5054706 -1.5032728 -1.5030051 -1.5026047 -1.5025928 -1.5021928 -1.5018561 -1.5017365 -1.5016405 -1.4993245 -1.4988722 -1.4969849 -1.4964897 -0.2714333 -0.1571038 -0.0706651 -0.0600724 0.2188692 0.2493025 0.3074080 0.4570927 0.4580305 0.4822464 0.4842309 0.4924978 0.4983352 0.5092879 0.5253163 0.5331004 0.5482781 0.5848624 0.6711755 0.7460606 0.7818477 0.7845990 0.8296749 0.8406959 0.8797844 0.9222333 1.0677173 1.0679810 1.1716744 1.1783009 1.1969454 1.2076749 1.2532503 1.3616105 1.3849060 1.4275481 1.5069693 1.5164944 1.5203140 1.5652794 1.6082916 1.6237683 1.6594831 1.6680606 1.7059756 1.7444650 1.7656447 1.7889818 1.8059143 1.8222931 1.8578180 1.8701918 1.8778071 1.8914016 1.9420716 1.9939616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.17778 1941 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141207 -6.5141025 -6.5141021 -6.5119852 -6.5119852 -6.5116665 -6.5116647 -6.5045746 -6.5045721 -6.5045313 -6.5044787 -5.7619144 -5.7619117 -3.3040560 -3.3040518 -3.2772081 -3.2772078 -3.2565048 -3.2565038 -1.5143554 -1.5140993 -1.5098127 -1.5089936 -1.5077673 -1.5076908 -1.5062841 -1.5055972 -1.5031880 -1.5030207 -1.5027424 -1.5025723 -1.5020551 -1.5019659 -1.5017999 -1.5016231 -1.4992897 -1.4988318 -1.4969865 -1.4964758 -0.2636705 -0.1503842 -0.0639668 -0.0531552 0.2263659 0.2555576 0.3120091 0.4531737 0.4559688 0.4686346 0.4821286 0.4889356 0.4951513 0.5089787 0.5240624 0.5318649 0.5484660 0.5825786 0.6606206 0.7482812 0.7617337 0.7652170 0.8027067 0.8359389 0.8742713 0.9186947 1.0694786 1.0741910 1.1483237 1.1780626 1.1812222 1.1921375 1.2417117 1.3839328 1.3983173 1.4201991 1.5050209 1.5069028 1.5461656 1.5706309 1.6178338 1.6265728 1.6453698 1.6783723 1.7122951 1.7337648 1.7485552 1.7850454 1.8257136 1.8258100 1.8655428 1.8755459 1.8759001 1.8907417 1.9466649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.020 595.251 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.20000 1942 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141270 -6.5141141 -6.5141113 -6.5119876 -6.5119853 -6.5116660 -6.5116656 -6.5045761 -6.5045707 -6.5045274 -6.5044834 -5.7619100 -5.7619073 -3.3041350 -3.3041304 -3.2772010 -3.2772010 -3.2564989 -3.2564973 -1.5139767 -1.5137319 -1.5100075 -1.5092003 -1.5072178 -1.5071398 -1.5064424 -1.5057302 -1.5031469 -1.5031243 -1.5028838 -1.5025436 -1.5021615 -1.5019849 -1.5019353 -1.5015367 -1.4992472 -1.4987662 -1.4969767 -1.4966153 -0.2549131 -0.1428761 -0.0564581 -0.0454470 0.2347736 0.2623344 0.3168867 0.4436904 0.4486692 0.4585559 0.4818798 0.4849026 0.4913508 0.5082330 0.5231081 0.5296237 0.5491390 0.5769686 0.6537321 0.7410941 0.7477618 0.7511780 0.7762485 0.8372501 0.8687329 0.9137810 1.0695027 1.0807911 1.1288548 1.1572105 1.1641900 1.1944229 1.2412734 1.3716566 1.3843824 1.4575876 1.4863593 1.5080864 1.5681364 1.5796718 1.6053377 1.6137776 1.6647695 1.6907649 1.7110902 1.7254136 1.7303029 1.7802566 1.8094109 1.8602707 1.8655231 1.8829604 1.8996220 1.9050295 1.9532700 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.22222 1943 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141289 -6.5141207 -6.5141204 -6.5119862 -6.5119815 -6.5116649 -6.5116642 -6.5045755 -6.5045683 -6.5045210 -6.5044823 -5.7619052 -5.7619028 -3.3042158 -3.3042126 -3.2771934 -3.2771926 -3.2564918 -3.2564903 -1.5135022 -1.5133677 -1.5101852 -1.5094302 -1.5067012 -1.5065314 -1.5064204 -1.5058782 -1.5032842 -1.5031696 -1.5029675 -1.5025014 -1.5022677 -1.5021035 -1.5017226 -1.5014024 -1.4991716 -1.4987034 -1.4969628 -1.4966246 -0.2451805 -0.1346350 -0.0481823 -0.0370175 0.2440518 0.2694554 0.3218775 0.4204632 0.4437517 0.4560555 0.4805915 0.4806124 0.4866869 0.5072221 0.5219201 0.5261007 0.5501410 0.5682970 0.6498244 0.7192125 0.7374894 0.7519883 0.7546676 0.8412450 0.8618536 0.9072023 1.0669408 1.0869381 1.1130740 1.1333450 1.1515946 1.2006851 1.2452245 1.3548506 1.3597134 1.4582482 1.5072527 1.5120110 1.5674654 1.5741467 1.5862770 1.6260406 1.6838519 1.6863679 1.7011780 1.7096031 1.7435774 1.7915319 1.7949419 1.8582187 1.8795136 1.9007440 1.9273015 1.9345104 1.9664466 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1163.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.24444 1944 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141579 -6.5141390 -6.5141312 -6.5141218 -6.5119853 -6.5119807 -6.5116636 -6.5116622 -6.5045738 -6.5045672 -6.5045163 -6.5044818 -5.7619001 -5.7618981 -3.3042980 -3.3042966 -3.2771854 -3.2771842 -3.2564833 -3.2564832 -1.5131419 -1.5129816 -1.5103569 -1.5096477 -1.5068319 -1.5061277 -1.5058008 -1.5057338 -1.5034138 -1.5032937 -1.5029926 -1.5026322 -1.5023209 -1.5022073 -1.5015202 -1.5012309 -1.4991201 -1.4986506 -1.4969486 -1.4966306 -0.2344992 -0.1257386 -0.0391974 -0.0279644 0.2541482 0.2766597 0.3267677 0.3949313 0.4384493 0.4532968 0.4764928 0.4769295 0.4810211 0.5064160 0.5201565 0.5210612 0.5513431 0.5579206 0.6481228 0.6996756 0.7308252 0.7323210 0.7586535 0.8461031 0.8532392 0.8992836 1.0596950 1.0917432 1.0989292 1.1166607 1.1445123 1.2075328 1.2504359 1.3333442 1.3380774 1.4335263 1.5174094 1.5316954 1.5556980 1.5671735 1.5756682 1.6308839 1.6696272 1.6907364 1.6977387 1.7157438 1.7456101 1.8006458 1.8223179 1.8514506 1.8792824 1.9247924 1.9530378 1.9662668 1.9984542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.26667 1945 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141736 -6.5141507 -6.5141394 -6.5141389 -6.5119844 -6.5119805 -6.5116645 -6.5116634 -6.5045772 -6.5045667 -6.5045121 -6.5044814 -5.7618953 -5.7618934 -3.3043836 -3.3043817 -3.2771777 -3.2771764 -3.2564764 -3.2564761 -1.5127776 -1.5126528 -1.5105497 -1.5098854 -1.5069954 -1.5063087 -1.5052200 -1.5051857 -1.5035641 -1.5035046 -1.5031215 -1.5028524 -1.5023155 -1.5022577 -1.5012846 -1.5010507 -1.4990708 -1.4986447 -1.4969526 -1.4966439 -0.2229028 -0.1162900 -0.0295833 -0.0184182 0.2649914 0.2835594 0.3312745 0.3688573 0.4327014 0.4487771 0.4693929 0.4734062 0.4744094 0.5063018 0.5144685 0.5176788 0.5478323 0.5526266 0.6479583 0.6838667 0.7133112 0.7305818 0.7629671 0.8430631 0.8500109 0.8915507 1.0452685 1.0882170 1.0945703 1.1084983 1.1436633 1.2142383 1.2552323 1.3068235 1.3244260 1.4087377 1.5040283 1.5226345 1.5446032 1.5670354 1.5966772 1.6100166 1.6575704 1.6833647 1.7058002 1.7153466 1.7645206 1.8266523 1.8485973 1.8531882 1.8745907 1.9521622 1.9620549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.28889 1946 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141768 -6.5141593 -6.5141483 -6.5141472 -6.5119819 -6.5119796 -6.5116634 -6.5116625 -6.5045757 -6.5045656 -6.5045079 -6.5044794 -5.7618905 -5.7618887 -3.3044671 -3.3044646 -3.2771694 -3.2771686 -3.2564694 -3.2564687 -1.5124259 -1.5122589 -1.5106880 -1.5101328 -1.5071167 -1.5064797 -1.5046358 -1.5046198 -1.5036764 -1.5036486 -1.5032554 -1.5030555 -1.5023214 -1.5021914 -1.5010366 -1.5007996 -1.4990112 -1.4986110 -1.4969483 -1.4966131 -0.2104337 -0.1064308 -0.0194433 -0.0085576 0.2764767 0.2895893 0.3349987 0.3432966 0.4264760 0.4419862 0.4586051 0.4658613 0.4718980 0.5066499 0.5071168 0.5145697 0.5396360 0.5539015 0.6488225 0.6721823 0.6997050 0.7306536 0.7672083 0.8321127 0.8499256 0.8873530 1.0257791 1.0829570 1.0958258 1.1046332 1.1479745 1.2201430 1.2582046 1.2810892 1.3163914 1.3860427 1.4723514 1.5144037 1.5339005 1.5744496 1.5856761 1.5911130 1.6642362 1.6666645 1.7031601 1.7285715 1.8045303 1.8272098 1.8657262 1.8785034 1.8797651 1.9691951 1.9830150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.31111 1947 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141722 -6.5141587 -6.5141578 -6.5119807 -6.5119779 -6.5116628 -6.5116626 -6.5045748 -6.5045649 -6.5045036 -6.5044789 -5.7618859 -5.7618842 -3.3045483 -3.3045457 -3.2771619 -3.2771612 -3.2564625 -3.2564620 -1.5121125 -1.5119791 -1.5108241 -1.5103494 -1.5072941 -1.5066915 -1.5042591 -1.5041586 -1.5038202 -1.5036265 -1.5033761 -1.5032600 -1.5023033 -1.5021459 -1.5007767 -1.5005695 -1.4989526 -1.4985550 -1.4969399 -1.4966308 -0.1971510 -0.0963619 -0.0089206 0.0013774 0.2883848 0.2939515 0.3189769 0.3376340 0.4200011 0.4334751 0.4446957 0.4560147 0.4718061 0.4994517 0.5077774 0.5110293 0.5337410 0.5550785 0.6502938 0.6642854 0.6899354 0.7311132 0.7703671 0.8220375 0.8437822 0.8891498 1.0059108 1.0795961 1.0963010 1.1037892 1.1553648 1.2243981 1.2568908 1.2588681 1.3150355 1.3673214 1.4410625 1.4905022 1.5343514 1.5658123 1.5685624 1.5819140 1.6420972 1.6529631 1.7394958 1.7404595 1.8156935 1.8446976 1.8622803 1.8998694 1.9182461 1.9762994 1.9980247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.33333 1948 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141984 -6.5141950 -6.5141717 -6.5141659 -6.5119824 -6.5119813 -6.5116670 -6.5116656 -6.5045796 -6.5045653 -6.5045043 -6.5044792 -5.7618817 -5.7618800 -3.3046262 -3.3046223 -3.2771551 -3.2771544 -3.2564571 -3.2564561 -1.5118491 -1.5117503 -1.5109711 -1.5106370 -1.5074865 -1.5070187 -1.5042573 -1.5041222 -1.5038717 -1.5034625 -1.5032681 -1.5032271 -1.5023685 -1.5021433 -1.5005574 -1.5003456 -1.4989666 -1.4985309 -1.4969681 -1.4966488 -0.1831286 -0.0863630 0.0017936 0.0110733 0.2953556 0.2956886 0.3019654 0.3384578 0.4141475 0.4245099 0.4270174 0.4472419 0.4726809 0.4930027 0.5073169 0.5082671 0.5299124 0.5560641 0.6520326 0.6594253 0.6836666 0.7308294 0.7703603 0.8157073 0.8338881 0.8947095 0.9886193 1.0748255 1.0958629 1.1068218 1.1639842 1.2253106 1.2360005 1.2586662 1.3189795 1.3544296 1.4106523 1.4658095 1.5214433 1.5435125 1.5610101 1.5879395 1.6196971 1.6339709 1.7508166 1.7879607 1.8018000 1.8377006 1.9038069 1.9183127 1.9481976 1.9892654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.35556 1949 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5142003 -6.5141775 -6.5141700 -6.5119803 -6.5119786 -6.5116674 -6.5116653 -6.5045775 -6.5045671 -6.5045021 -6.5044800 -5.7618776 -5.7618762 -3.3046960 -3.3046927 -3.2771485 -3.2771480 -3.2564512 -3.2564506 -1.5116229 -1.5116166 -1.5109431 -1.5107432 -1.5076073 -1.5071735 -1.5043899 -1.5042458 -1.5039155 -1.5035787 -1.5027976 -1.5027614 -1.5023613 -1.5020959 -1.5002903 -1.5000741 -1.4989202 -1.4985435 -1.4969315 -1.4966687 -0.1684680 -0.0768355 0.0124401 0.0201483 0.2770599 0.2940643 0.3122827 0.3377420 0.4062577 0.4104515 0.4165804 0.4403862 0.4741333 0.4873462 0.5036456 0.5077326 0.5281036 0.5567415 0.6537108 0.6567938 0.6804390 0.7290791 0.7654952 0.8156677 0.8227188 0.9009258 0.9758914 1.0680579 1.0933460 1.1137736 1.1725116 1.2111781 1.2311800 1.2594612 1.3256801 1.3484207 1.3815675 1.4420968 1.5003776 1.5184540 1.5625104 1.5866375 1.6013738 1.6226803 1.7629295 1.7856749 1.8220214 1.8367770 1.9325362 1.9549114 1.9553737 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 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.37778 1950 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142103 -6.5142091 -6.5141858 -6.5141773 -6.5119817 -6.5119815 -6.5116671 -6.5116658 -6.5045778 -6.5045684 -6.5044995 -6.5044806 -5.7618741 -5.7618727 -3.3047597 -3.3047563 -3.2771430 -3.2771426 -3.2564464 -3.2564456 -1.5116447 -1.5115072 -1.5108609 -1.5108472 -1.5077206 -1.5073411 -1.5044989 -1.5043847 -1.5040566 -1.5037539 -1.5024126 -1.5023549 -1.5023012 -1.5020204 -1.5000507 -1.4998353 -1.4988693 -1.4985467 -1.4969497 -1.4966932 -0.1533040 -0.0683448 0.0226743 0.0281967 0.2617143 0.2891756 0.3181279 0.3394316 0.3843202 0.4091845 0.4108462 0.4351186 0.4758203 0.4820403 0.5001468 0.5059303 0.5282176 0.5569637 0.6551059 0.6556497 0.6797035 0.7256227 0.7574779 0.8110877 0.8210426 0.9055658 0.9692725 1.0606952 1.0872816 1.1238283 1.1798238 1.1921163 1.2349639 1.2618411 1.3328148 1.3450797 1.3577595 1.4203084 1.4794188 1.4942395 1.5533461 1.5721279 1.5968598 1.6258692 1.7688647 1.7757970 1.8044992 1.8824501 1.9488380 1.9506636 1.9975748 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)) : 0.010 11482.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.40000 1951 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142129 -6.5141918 -6.5141904 -6.5119815 -6.5119810 -6.5116675 -6.5116634 -6.5045777 -6.5045686 -6.5044966 -6.5044819 -5.7618709 -5.7618696 -3.3048145 -3.3048111 -3.2771379 -3.2771374 -3.2564419 -3.2564414 -1.5117071 -1.5114821 -1.5107974 -1.5107469 -1.5077097 -1.5074905 -1.5046045 -1.5045003 -1.5041640 -1.5039881 -1.5023219 -1.5022318 -1.5019668 -1.5018190 -1.4997823 -1.4996390 -1.4988054 -1.4985427 -1.4969331 -1.4967370 -0.1378213 -0.0616538 0.0320543 0.0349128 0.2510763 0.2821980 0.3137037 0.3487649 0.3619448 0.4076388 0.4101526 0.4310306 0.4769189 0.4773987 0.4969683 0.5033175 0.5297996 0.5565519 0.6554310 0.6561417 0.6808592 0.7207392 0.7493630 0.7990687 0.8295957 0.9072885 0.9691788 1.0547169 1.0771395 1.1363289 1.1695361 1.1905562 1.2431180 1.2652284 1.3231523 1.3380231 1.3589646 1.4016865 1.4614791 1.4715230 1.5338077 1.5523735 1.6046858 1.6359203 1.7514458 1.7849837 1.7906331 1.9154412 1.9505064 1.9646675 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)) : 0.010 11384.403 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 0.00000 0.42222 1952 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142190 -6.5141961 -6.5141953 -6.5119805 -6.5119790 -6.5116666 -6.5116631 -6.5045747 -6.5045690 -6.5044933 -6.5044804 -5.7618683 -5.7618672 -3.3048596 -3.3048564 -3.2771336 -3.2771328 -3.2564381 -3.2564371 -1.5117534 -1.5115515 -1.5107001 -1.5106393 -1.5077767 -1.5076100 -1.5046778 -1.5045660 -1.5042664 -1.5041082 -1.5022593 -1.5021838 -1.5016330 -1.5015500 -1.4995839 -1.4994624 -1.4987289 -1.4985446 -1.4969112 -1.4967513 -0.1222739 -0.0576893 0.0400520 0.0402546 0.2458095 0.2748621 0.3043957 0.3400723 0.3614194 0.4064964 0.4117421 0.4276899 0.4723269 0.4784100 0.4943084 0.5005283 0.5323218 0.5553305 0.6557282 0.6568521 0.6832755 0.7150273 0.7432020 0.7867489 0.8399481 0.9059424 0.9741703 1.0521583 1.0637704 1.1491868 1.1508741 1.2002613 1.2548313 1.2680555 1.2975762 1.3387622 1.3683167 1.3875712 1.4492723 1.4509721 1.5118336 1.5319666 1.6167369 1.6483985 1.7337366 1.7671727 1.8043005 1.9135343 1.9773128 1.9804085 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)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.44444 1953 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142249 -6.5142237 -6.5142000 -6.5141971 -6.5119803 -6.5119762 -6.5116662 -6.5116628 -6.5045739 -6.5045694 -6.5044908 -6.5044799 -5.7618662 -5.7618654 -3.3048940 -3.3048913 -3.2771302 -3.2771296 -3.2564352 -3.2564342 -1.5117300 -1.5116407 -1.5106092 -1.5105381 -1.5078079 -1.5077083 -1.5047145 -1.5046451 -1.5043448 -1.5042087 -1.5022296 -1.5021380 -1.5013805 -1.5013192 -1.4994311 -1.4993358 -1.4986779 -1.4985543 -1.4968850 -1.4967689 -0.1070137 -0.0573328 0.0444734 0.0461174 0.2459856 0.2687763 0.2942716 0.3194625 0.3747058 0.4067257 0.4124843 0.4241430 0.4692398 0.4782549 0.4925740 0.4979543 0.5354620 0.5532063 0.6562489 0.6572977 0.6864191 0.7091083 0.7402271 0.7745211 0.8513340 0.9017840 0.9822851 1.0486529 1.0545703 1.1286966 1.1672162 1.2120158 1.2674676 1.2679559 1.2743259 1.3343225 1.3781016 1.3787742 1.4343600 1.4454434 1.4899867 1.5121174 1.6305882 1.6619742 1.7163112 1.7487515 1.8193568 1.8997553 1.9960300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 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 15 692 4 allocate phsc 0.0 MB dimensions 692 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2761.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.46667 1954 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142235 -6.5142004 -6.5141966 -6.5119752 -6.5119750 -6.5116627 -6.5116612 -6.5045733 -6.5045695 -6.5044846 -6.5044793 -5.7618646 -5.7618641 -3.3049162 -3.3049150 -3.2771274 -3.2771271 -3.2564324 -3.2564324 -1.5117276 -1.5116432 -1.5105226 -1.5104822 -1.5077556 -1.5077335 -1.5047080 -1.5046831 -1.5043156 -1.5042829 -1.5021812 -1.5021410 -1.5011899 -1.5011652 -1.4992706 -1.4992312 -1.4986480 -1.4985735 -1.4968353 -1.4966811 -0.0925267 -0.0610580 0.0478315 0.0498288 0.2508183 0.2648936 0.2856982 0.3010757 0.3877381 0.4077653 0.4119626 0.4187615 0.4687058 0.4765348 0.4921261 0.4957556 0.5390333 0.5502445 0.6567970 0.6575074 0.6899797 0.7034648 0.7410082 0.7630408 0.8631765 0.8949275 0.9924681 1.0331288 1.0623680 1.1089546 1.1851783 1.2247822 1.2492108 1.2628391 1.2847942 1.3261576 1.3734435 1.3847773 1.4268140 1.4499261 1.4693783 1.4934224 1.6455370 1.6750813 1.7007401 1.7307806 1.8350832 1.8839279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.48889 1955 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142288 -6.5142277 -6.5142016 -6.5142015 -6.5119751 -6.5119750 -6.5116636 -6.5116635 -6.5045726 -6.5045706 -6.5044835 -6.5044810 -5.7618638 -5.7618638 -3.3049283 -3.3049280 -3.2771264 -3.2771264 -3.2564317 -3.2564315 -1.5117316 -1.5116977 -1.5104890 -1.5104654 -1.5078267 -1.5077996 -1.5047284 -1.5047132 -1.5043530 -1.5043371 -1.5021632 -1.5021532 -1.5010997 -1.5010987 -1.4992171 -1.4992031 -1.4986285 -1.4985983 -1.4968061 -1.4967121 -0.0794721 -0.0686791 0.0502139 0.0510854 0.2579498 0.2625577 0.2816127 0.2869226 0.3998846 0.4092201 0.4100131 0.4112261 0.4705879 0.4736397 0.4927230 0.4939988 0.5428468 0.5466849 0.6572302 0.6574803 0.6939171 0.6983734 0.7454755 0.7530834 0.8748728 0.8857208 1.0044832 1.0181717 1.0748046 1.0906972 1.2045625 1.2245584 1.2409682 1.2529240 1.3001995 1.3145463 1.3750900 1.3812190 1.4336555 1.4487722 1.4622579 1.4763899 1.6610046 1.6752887 1.6992719 1.7137163 1.8511363 1.8675777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.2 + K-POINTS = 0.5) Maximum WALL clock time: 62.7707428932190 Maximum CPU time: 60.6900000000000