FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251550E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.13333 1433 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141200 -6.5140839 -6.5140805 -6.5119884 -6.5119848 -6.5116750 -6.5116698 -6.5045814 -6.5045776 -6.5045470 -6.5044748 -5.7619067 -5.7619028 -3.3039009 -3.3038943 -3.2772131 -3.2772119 -3.2564948 -3.2564939 -1.5152870 -1.5147738 -1.5095681 -1.5088585 -1.5086349 -1.5084089 -1.5060701 -1.5052994 -1.5033164 -1.5028608 -1.5026958 -1.5024686 -1.5023619 -1.5018455 -1.5016988 -1.5014995 -1.4993821 -1.4987280 -1.4971991 -1.4964713 -0.2889976 -0.1413530 -0.0903406 -0.0560618 0.2279660 0.2529422 0.2894399 0.4256060 0.4598508 0.4762384 0.4946341 0.4964191 0.5047073 0.5089125 0.5236977 0.5306298 0.5497526 0.5690480 0.6750017 0.7280212 0.8051821 0.8328075 0.8369843 0.8596195 0.8962164 0.9390177 1.0690829 1.1108047 1.2014566 1.2200630 1.2253806 1.2684663 1.2976301 1.3154399 1.3658683 1.4021665 1.4312426 1.4989853 1.5008507 1.5319470 1.5682878 1.5978082 1.6462728 1.6771430 1.7042967 1.7206435 1.7488717 1.7672369 1.8018997 1.8433212 1.8495328 1.8664281 1.9355516 1.9567735 1.9629687 1.9798110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.15556 1434 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141299 -6.5141276 -6.5140947 -6.5140924 -6.5119881 -6.5119846 -6.5116724 -6.5116687 -6.5045789 -6.5045757 -6.5045436 -6.5044759 -5.7619029 -5.7618992 -3.3039677 -3.3039618 -3.2772064 -3.2772057 -3.2564891 -3.2564882 -1.5149315 -1.5144528 -1.5097374 -1.5087030 -1.5082994 -1.5081714 -1.5062121 -1.5054040 -1.5032237 -1.5028417 -1.5026924 -1.5025665 -1.5023631 -1.5019127 -1.5017606 -1.5016316 -1.4993473 -1.4986705 -1.4971828 -1.4964713 -0.2821860 -0.1356820 -0.0841711 -0.0502880 0.2344201 0.2585423 0.2938415 0.4265692 0.4583092 0.4740757 0.4840388 0.4940411 0.5016959 0.5084543 0.5212493 0.5304368 0.5495464 0.5685412 0.6616956 0.7284473 0.7813699 0.8101642 0.8227633 0.8508096 0.8839675 0.9378240 1.0687255 1.1079734 1.1854105 1.1932066 1.2122679 1.2562901 1.3009300 1.3473599 1.3676138 1.4068504 1.4197834 1.5142727 1.5246041 1.5402949 1.5796286 1.6182654 1.6281373 1.6636423 1.7105268 1.7365434 1.7536711 1.7688560 1.8175392 1.8364638 1.8607377 1.8701869 1.9235682 1.9400266 1.9654522 1.9787843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.17778 1435 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141371 -6.5141284 -6.5141037 -6.5141013 -6.5119860 -6.5119841 -6.5116725 -6.5116679 -6.5045782 -6.5045724 -6.5045412 -6.5044774 -5.7618986 -5.7618951 -3.3040406 -3.3040349 -3.2771995 -3.2771989 -3.2564829 -3.2564818 -1.5144440 -1.5141089 -1.5098974 -1.5088800 -1.5077859 -1.5076422 -1.5063638 -1.5055821 -1.5031736 -1.5028920 -1.5028018 -1.5025625 -1.5022550 -1.5020304 -1.5018481 -1.5016503 -1.4993040 -1.4986496 -1.4971648 -1.4964950 -0.2743519 -0.1292280 -0.0771055 -0.0437156 0.2417716 0.2648644 0.2985812 0.4271321 0.4564303 0.4661667 0.4719518 0.4917209 0.4988931 0.5082419 0.5203652 0.5296379 0.5495707 0.5663230 0.6521625 0.7287152 0.7584080 0.7833189 0.8012061 0.8487510 0.8817216 0.9356704 1.0643079 1.1016789 1.1686045 1.1714075 1.1967705 1.2494075 1.3035514 1.3439526 1.3914217 1.4114898 1.4148056 1.5109324 1.5458494 1.5651015 1.5836021 1.6157437 1.6447076 1.6586452 1.7066031 1.7301530 1.7578277 1.7667259 1.8347355 1.8475634 1.8645519 1.8969382 1.9128462 1.9215418 1.9542201 1.9880688 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 96 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)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.20000 1436 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141434 -6.5141316 -6.5141123 -6.5141085 -6.5119849 -6.5119821 -6.5116679 -6.5116645 -6.5045742 -6.5045676 -6.5045371 -6.5044777 -5.7618940 -5.7618907 -3.3041180 -3.3041132 -3.2771920 -3.2771913 -3.2564758 -3.2564749 -1.5139892 -1.5137076 -1.5100699 -1.5090806 -1.5072128 -1.5070479 -1.5064829 -1.5057088 -1.5032148 -1.5029754 -1.5028656 -1.5025048 -1.5021329 -1.5020878 -1.5019034 -1.5015677 -1.4992437 -1.4985880 -1.4971400 -1.4964868 -0.2655088 -0.1220426 -0.0691731 -0.0363968 0.2499675 0.2718329 0.3034473 0.4258577 0.4458361 0.4544511 0.4686900 0.4893611 0.4959967 0.5077426 0.5198683 0.5278619 0.5497254 0.5619739 0.6460940 0.7256038 0.7411988 0.7586097 0.7771164 0.8477650 0.8845642 0.9316791 1.0541226 1.0911866 1.1541527 1.1593084 1.1786716 1.2474150 1.3035212 1.3304186 1.3834944 1.4139668 1.4541055 1.5048596 1.5385737 1.5697874 1.6044111 1.6212435 1.6608849 1.6739953 1.6953453 1.7207790 1.7475723 1.7733052 1.8407568 1.8641605 1.8847454 1.8974209 1.9003017 1.9277724 1.9608408 1.9952817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2427.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.22222 1437 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141538 -6.5141403 -6.5141211 -6.5141193 -6.5119850 -6.5119824 -6.5116666 -6.5116629 -6.5045728 -6.5045665 -6.5045325 -6.5044762 -5.7618892 -5.7618861 -3.3041995 -3.3041957 -3.2771837 -3.2771836 -3.2564681 -3.2564675 -1.5135728 -1.5133426 -1.5102653 -1.5093125 -1.5067369 -1.5065516 -1.5063954 -1.5058586 -1.5033301 -1.5031697 -1.5028687 -1.5025509 -1.5023053 -1.5020269 -1.5018376 -1.5014649 -1.4991891 -1.4985558 -1.4970776 -1.4964666 -0.2556748 -0.1141951 -0.0604122 -0.0284024 0.2589335 0.2793428 0.3081319 0.4131621 0.4343215 0.4522185 0.4642358 0.4868441 0.4928923 0.5066355 0.5189877 0.5247016 0.5497579 0.5557541 0.6427383 0.7131880 0.7320304 0.7412051 0.7553546 0.8459477 0.8896712 0.9250530 1.0387457 1.0775296 1.1440935 1.1545238 1.1618783 1.2457881 1.2986127 1.3194702 1.3729207 1.4175719 1.4905178 1.4991001 1.5228283 1.5624782 1.6074967 1.6467239 1.6661778 1.6847896 1.6999367 1.7154363 1.7382814 1.7891674 1.8341277 1.8724220 1.8835988 1.8884039 1.9191182 1.9314879 1.9963586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.09091 0.24444 1438 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141660 -6.5141467 -6.5141307 -6.5141290 -6.5119850 -6.5119827 -6.5116676 -6.5116631 -6.5045746 -6.5045621 -6.5045302 -6.5044774 -5.7618844 -5.7618814 -3.3042840 -3.3042795 -3.2771762 -3.2771758 -3.2564618 -3.2564604 -1.5131676 -1.5129869 -1.5104535 -1.5095606 -1.5068945 -1.5061598 -1.5058186 -1.5057359 -1.5035009 -1.5033712 -1.5029367 -1.5026632 -1.5024114 -1.5020257 -1.5016362 -1.5013109 -1.4991695 -1.4984725 -1.4970694 -1.4964775 -0.2448731 -0.1057800 -0.0508728 -0.0198279 0.2685593 0.2872337 0.3121654 0.3894634 0.4325756 0.4496991 0.4584931 0.4832986 0.4894444 0.5049470 0.5167960 0.5203074 0.5467284 0.5515190 0.6413537 0.6981410 0.7191188 0.7296166 0.7454492 0.8425737 0.8954576 0.9154368 1.0204267 1.0640896 1.1334292 1.1488159 1.1567334 1.2409609 1.2922032 1.3100476 1.3689625 1.4224147 1.4682002 1.5013080 1.5364325 1.5694452 1.5997097 1.6426388 1.6579643 1.6941410 1.7143350 1.7228678 1.7535235 1.7943719 1.8354436 1.8635594 1.8724551 1.8973904 1.9177490 1.9721830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.26667 1439 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141547 -6.5141422 -6.5141355 -6.5119846 -6.5119823 -6.5116665 -6.5116629 -6.5045733 -6.5045584 -6.5045263 -6.5044773 -5.7618795 -5.7618767 -3.3043680 -3.3043639 -3.2771682 -3.2771677 -3.2564540 -3.2564532 -1.5127982 -1.5126329 -1.5106105 -1.5098195 -1.5070786 -1.5062987 -1.5052637 -1.5050886 -1.5036515 -1.5035319 -1.5030290 -1.5027819 -1.5024725 -1.5019914 -1.5013987 -1.5011065 -1.4991172 -1.4984369 -1.4970376 -1.4964812 -0.2331328 -0.0969265 -0.0406210 -0.0108028 0.2786680 0.2951708 0.3147694 0.3650390 0.4314137 0.4457320 0.4530554 0.4774061 0.4848482 0.5032663 0.5114469 0.5168073 0.5399011 0.5514527 0.6413222 0.6841732 0.7088291 0.7161245 0.7460329 0.8373862 0.8969226 0.9067885 1.0013295 1.0536967 1.1206866 1.1400843 1.1632872 1.2311612 1.2885605 1.3016194 1.3712191 1.4275331 1.4417322 1.4824476 1.5438404 1.5822077 1.5981467 1.6352903 1.6507304 1.6821098 1.7113630 1.7549381 1.7777638 1.7989191 1.8312598 1.8569103 1.8669405 1.9173568 1.9271296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2196.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.28889 1440 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141830 -6.5141643 -6.5141530 -6.5141495 -6.5119840 -6.5119819 -6.5116652 -6.5116640 -6.5045715 -6.5045579 -6.5045240 -6.5044804 -5.7618747 -5.7618721 -3.3044521 -3.3044479 -3.2771610 -3.2771600 -3.2564473 -3.2564464 -1.5124704 -1.5122872 -1.5107350 -1.5100404 -1.5072231 -1.5064733 -1.5046719 -1.5046047 -1.5037994 -1.5036841 -1.5032728 -1.5029910 -1.5024841 -1.5019920 -1.5011368 -1.5008500 -1.4990745 -1.4984414 -1.4970146 -1.4965162 -0.2204925 -0.0878137 -0.0297455 -0.0015003 0.2889336 0.3016146 0.3148870 0.3439316 0.4272895 0.4404265 0.4499442 0.4683511 0.4782022 0.5014177 0.5058004 0.5138622 0.5339000 0.5517459 0.6421685 0.6727091 0.6991622 0.7097049 0.7481386 0.8305107 0.8830894 0.9096116 0.9832357 1.0473691 1.1072852 1.1338135 1.1725647 1.2177497 1.2873846 1.2960794 1.3761299 1.4151143 1.4315368 1.4653061 1.5440522 1.5635748 1.5895530 1.6436584 1.6616094 1.6744699 1.7041472 1.7558850 1.7879742 1.8210401 1.8329008 1.8563102 1.8744837 1.9247252 1.9671753 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 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)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.31111 1441 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141903 -6.5141720 -6.5141640 -6.5141601 -6.5119829 -6.5119802 -6.5116643 -6.5116620 -6.5045712 -6.5045544 -6.5045193 -6.5044801 -5.7618699 -5.7618677 -3.3045324 -3.3045284 -3.2771533 -3.2771524 -3.2564398 -3.2564394 -1.5121513 -1.5120056 -1.5108312 -1.5102440 -1.5073595 -1.5066485 -1.5042937 -1.5041347 -1.5038696 -1.5036895 -1.5033968 -1.5031334 -1.5024471 -1.5019672 -1.5008497 -1.5005905 -1.4990092 -1.4984138 -1.4969781 -1.4965239 -0.2070022 -0.0786935 -0.0183636 0.0078519 0.2965719 0.2991870 0.3171316 0.3314752 0.4173321 0.4373157 0.4468943 0.4581003 0.4699333 0.4968557 0.5043028 0.5110423 0.5290583 0.5520270 0.6435695 0.6643180 0.6915496 0.7083007 0.7500956 0.8224348 0.8651182 0.9123923 0.9678850 1.0448667 1.0946110 1.1283217 1.1835031 1.2042388 1.2879421 1.2920160 1.3761067 1.3953735 1.4294223 1.4580474 1.5284781 1.5565819 1.5703093 1.6300010 1.6572051 1.6940214 1.7112211 1.7494247 1.7713417 1.8309626 1.8409882 1.8789808 1.8958944 1.9429526 1.9962027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.33333 1442 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141830 -6.5141697 -6.5141673 -6.5119835 -6.5119800 -6.5116650 -6.5116610 -6.5045711 -6.5045531 -6.5045158 -6.5044801 -5.7618655 -5.7618635 -3.3046085 -3.3046047 -3.2771462 -3.2771453 -3.2564335 -3.2564332 -1.5119072 -1.5117873 -1.5108575 -1.5104836 -1.5075020 -1.5068479 -1.5042575 -1.5041208 -1.5037242 -1.5035866 -1.5032880 -1.5030682 -1.5024136 -1.5019418 -1.5006009 -1.5003391 -1.4989471 -1.4984045 -1.4969527 -1.4965358 -0.1927276 -0.0699191 -0.0066353 0.0169652 0.2804950 0.3070729 0.3215032 0.3289808 0.4040848 0.4305247 0.4433366 0.4521220 0.4618978 0.4920653 0.5033396 0.5092106 0.5253491 0.5522062 0.6452541 0.6587802 0.6871348 0.7091993 0.7510490 0.8137630 0.8466069 0.9113566 0.9568168 1.0451466 1.0843827 1.1214476 1.1915199 1.1986091 1.2854441 1.2904516 1.3576615 1.3942318 1.4240184 1.4609659 1.5064527 1.5404518 1.5662805 1.6101131 1.6513055 1.6875571 1.7181021 1.7432137 1.7807701 1.8201846 1.8483506 1.9045565 1.9277577 1.9711118 1.9936807 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)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3746.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2043.355 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.35556 1443 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142046 -6.5141888 -6.5141791 -6.5141733 -6.5119828 -6.5119778 -6.5116635 -6.5116598 -6.5045696 -6.5045515 -6.5045131 -6.5044796 -5.7618614 -5.7618597 -3.3046785 -3.3046753 -3.2771395 -3.2771387 -3.2564272 -3.2564271 -1.5117675 -1.5116225 -1.5108378 -1.5106049 -1.5076159 -1.5069984 -1.5043581 -1.5042401 -1.5038745 -1.5036498 -1.5028032 -1.5027142 -1.5023535 -1.5019258 -1.5003354 -1.5000784 -1.4988815 -1.4983879 -1.4969121 -1.4965452 -0.1777566 -0.0619878 0.0052206 0.0255044 0.2631776 0.3112995 0.3176488 0.3376198 0.3899265 0.4173922 0.4438348 0.4463162 0.4581154 0.4878618 0.5009672 0.5082443 0.5232723 0.5522384 0.6470108 0.6555034 0.6854978 0.7111721 0.7503495 0.8044077 0.8299534 0.9062753 0.9497669 1.0463234 1.0788464 1.1119614 1.1890925 1.2106376 1.2746932 1.2926634 1.3364899 1.3968299 1.4219387 1.4654973 1.4877077 1.5215231 1.5632705 1.5933528 1.6411652 1.6807600 1.7129956 1.7210726 1.8046654 1.8200028 1.8597574 1.9094887 1.9696246 1.9843664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.37778 1444 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142108 -6.5141997 -6.5141875 -6.5141807 -6.5119831 -6.5119782 -6.5116648 -6.5116623 -6.5045711 -6.5045513 -6.5045105 -6.5044807 -5.7618577 -5.7618563 -3.3047418 -3.3047391 -3.2771338 -3.2771331 -3.2564224 -3.2564218 -1.5117832 -1.5115144 -1.5108328 -1.5106576 -1.5077185 -1.5072397 -1.5045005 -1.5044106 -1.5040441 -1.5038004 -1.5024001 -1.5023391 -1.5022066 -1.5018965 -1.5000974 -1.4998489 -1.4988270 -1.4984134 -1.4969011 -1.4965754 -0.1622044 -0.0555732 0.0169073 0.0331425 0.2485370 0.3066326 0.3151118 0.3485851 0.3756806 0.4053571 0.4387832 0.4459224 0.4584229 0.4839887 0.4980847 0.5062679 0.5235137 0.5520662 0.6487141 0.6538342 0.6859142 0.7132524 0.7478526 0.7926898 0.8185357 0.8994097 0.9444247 1.0454941 1.0797910 1.1021473 1.1910581 1.2243753 1.2597152 1.2896513 1.3224925 1.3998026 1.4194062 1.4608919 1.4823256 1.5097569 1.5493005 1.5831846 1.6334822 1.6671240 1.6949139 1.7196413 1.7886612 1.8435095 1.8831857 1.9090764 1.9887615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 554.404 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.40000 1445 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142185 -6.5142114 -6.5141957 -6.5141923 -6.5119852 -6.5119820 -6.5116679 -6.5116645 -6.5045718 -6.5045545 -6.5045088 -6.5044868 -5.7618547 -5.7618534 -3.3047976 -3.3047943 -3.2771293 -3.2771289 -3.2564188 -3.2564180 -1.5118516 -1.5115253 -1.5107936 -1.5106104 -1.5078180 -1.5074637 -1.5046398 -1.5045641 -1.5041602 -1.5040225 -1.5023584 -1.5021130 -1.5019212 -1.5017568 -1.4998561 -1.4996846 -1.4988194 -1.4984316 -1.4968998 -1.4966436 -0.1462280 -0.0515123 0.0280122 0.0396711 0.2379709 0.2974195 0.3108079 0.3557112 0.3650490 0.3985180 0.4317418 0.4481959 0.4601594 0.4802872 0.4952996 0.5031010 0.5257200 0.5516259 0.6502670 0.6532245 0.6876918 0.7145673 0.7442178 0.7783661 0.8136140 0.8924413 0.9397825 1.0397584 1.0865899 1.0972231 1.1957296 1.2343838 1.2452632 1.2784863 1.3195765 1.4021324 1.4116907 1.4509796 1.4877619 1.5095811 1.5295282 1.5712453 1.6335950 1.6497326 1.6718424 1.7294499 1.7712517 1.8507498 1.8977307 1.9246735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.42222 1446 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142175 -6.5142017 -6.5141975 -6.5119852 -6.5119821 -6.5116672 -6.5116642 -6.5045712 -6.5045543 -6.5045075 -6.5044874 -5.7618520 -5.7618510 -3.3048430 -3.3048398 -3.2771252 -3.2771247 -3.2564152 -3.2564144 -1.5118981 -1.5116091 -1.5107020 -1.5105219 -1.5078782 -1.5075856 -1.5047277 -1.5046552 -1.5042942 -1.5041499 -1.5023180 -1.5020549 -1.5016025 -1.5015062 -1.4996681 -1.4995243 -1.4987594 -1.4984490 -1.4968989 -1.4966641 -0.1300402 -0.0506754 0.0379492 0.0451288 0.2320270 0.2874620 0.3035637 0.3426140 0.3738219 0.3973698 0.4256941 0.4495710 0.4623213 0.4770090 0.4928377 0.4996084 0.5290194 0.5508378 0.6515943 0.6532361 0.6902215 0.7146432 0.7404074 0.7640009 0.8133380 0.8850701 0.9372366 1.0284554 1.0965345 1.1011339 1.1980828 1.2209543 1.2482596 1.2733458 1.3189631 1.3974091 1.4035889 1.4477139 1.4976234 1.5088218 1.5178301 1.5552445 1.6284442 1.6430082 1.6499326 1.7421050 1.7535049 1.8467629 1.9029742 1.9508195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.44444 1447 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142211 -6.5142052 -6.5142003 -6.5119841 -6.5119838 -6.5116671 -6.5116620 -6.5045709 -6.5045540 -6.5045077 -6.5044873 -5.7618499 -5.7618490 -3.3048776 -3.3048743 -3.2771220 -3.2771216 -3.2564123 -3.2564121 -1.5119575 -1.5116829 -1.5106069 -1.5104424 -1.5078036 -1.5076801 -1.5048204 -1.5047194 -1.5043910 -1.5042344 -1.5022881 -1.5020599 -1.5013445 -1.5012815 -1.4995088 -1.4993917 -1.4986846 -1.4984831 -1.4968812 -1.4966862 -0.1139338 -0.0536723 0.0457695 0.0499257 0.2304134 0.2780748 0.2958409 0.3276575 0.3841633 0.3999841 0.4207514 0.4487940 0.4642965 0.4749584 0.4908267 0.4964586 0.5327784 0.5496026 0.6526108 0.6535652 0.6928769 0.7139103 0.7369940 0.7514618 0.8163799 0.8764516 0.9384583 1.0142561 1.1073488 1.1132637 1.1906348 1.2037357 1.2512313 1.2837010 1.3139209 1.3826492 1.4020836 1.4539927 1.4896413 1.5102420 1.5289999 1.5381497 1.6094468 1.6296706 1.6535842 1.7358952 1.7563907 1.8351236 1.9134098 1.9720036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.46667 1448 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142242 -6.5142083 -6.5142069 -6.5119841 -6.5119834 -6.5116669 -6.5116612 -6.5045699 -6.5045539 -6.5045074 -6.5044874 -5.7618484 -5.7618479 -3.3049006 -3.3048985 -3.2771198 -3.2771193 -3.2564104 -3.2564100 -1.5119717 -1.5117637 -1.5105466 -1.5103862 -1.5078194 -1.5077487 -1.5048300 -1.5047639 -1.5044733 -1.5043251 -1.5022661 -1.5020524 -1.5011900 -1.5011211 -1.4993929 -1.4993167 -1.4986335 -1.4985101 -1.4968361 -1.4967227 -0.0983120 -0.0605644 0.0503631 0.0544840 0.2318512 0.2702732 0.2900380 0.3151913 0.3925823 0.4036080 0.4177378 0.4454317 0.4657452 0.4745399 0.4894015 0.4940451 0.5365030 0.5479085 0.6532476 0.6539947 0.6949944 0.7134026 0.7343346 0.7418000 0.8215845 0.8672214 0.9431069 1.0004733 1.1205047 1.1286582 1.1748225 1.1864627 1.2602890 1.2992115 1.3033037 1.3653926 1.4055207 1.4652289 1.4738132 1.5142901 1.5305753 1.5416298 1.5901503 1.6124223 1.6663425 1.7190858 1.7716760 1.8201443 1.9271313 1.9812035 1.9897727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.09091 0.48889 1449 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142253 -6.5142081 -6.5142060 -6.5119861 -6.5119787 -6.5116699 -6.5116593 -6.5045676 -6.5045561 -6.5045080 -6.5044838 -5.7618476 -5.7618474 -3.3049115 -3.3049104 -3.2771188 -3.2771185 -3.2564093 -3.2564087 -1.5119030 -1.5118248 -1.5105004 -1.5103544 -1.5078643 -1.5077366 -1.5048122 -1.5047689 -1.5044917 -1.5043351 -1.5022395 -1.5020401 -1.5010872 -1.5010426 -1.4993412 -1.4992937 -1.4985778 -1.4985318 -1.4967861 -1.4967517 -0.0837252 -0.0708395 0.0523483 0.0573705 0.2339529 0.2654332 0.2873211 0.3077143 0.3984484 0.4039273 0.4182427 0.4415913 0.4665479 0.4748160 0.4886705 0.4926830 0.5394031 0.5461427 0.6535415 0.6542867 0.6960945 0.7135105 0.7332408 0.7358733 0.8264319 0.8602229 0.9480980 0.9909278 1.1343636 1.1445966 1.1582282 1.1699884 1.2733383 1.2896481 1.3131838 1.3505378 1.4103501 1.4614239 1.4811422 1.4994464 1.5405428 1.5541475 1.5722854 1.6009585 1.6785082 1.7050260 1.7876683 1.8040448 1.9415014 1.9648664 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.00000 1450 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140975 -6.5140564 -6.5140516 -6.5119986 -6.5119872 -6.5116789 -6.5116702 -6.5045865 -6.5045803 -6.5045610 -6.5044738 -5.7619182 -5.7619140 -3.3037010 -3.3036929 -3.2772317 -3.2772316 -3.2565119 -3.2565114 -1.5163794 -1.5159286 -1.5103189 -1.5100412 -1.5089008 -1.5079233 -1.5056344 -1.5048790 -1.5037039 -1.5031984 -1.5028756 -1.5020630 -1.5020265 -1.5018958 -1.5012564 -1.5010825 -1.4994949 -1.4988778 -1.4972696 -1.4964736 -0.3054386 -0.1630895 -0.1122850 -0.0670821 0.2101802 0.2370431 0.2902507 0.4101397 0.4625233 0.4939237 0.4949661 0.5009700 0.5081991 0.5160133 0.5285860 0.5379109 0.5526168 0.5623458 0.7256941 0.7786300 0.8072130 0.8243865 0.9205566 0.9449044 0.9955237 1.0271612 1.0699873 1.1081739 1.1353948 1.1919475 1.2309282 1.2884304 1.3091825 1.3715116 1.3917445 1.4008071 1.4138130 1.4624485 1.4792515 1.5194673 1.5236892 1.5535325 1.5871001 1.6550013 1.6680051 1.6930189 1.7516122 1.7605446 1.7629297 1.8337425 1.8731000 1.8771652 1.9420170 1.9581064 1.9996887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.02222 1451 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140929 -6.5140588 -6.5140546 -6.5119979 -6.5119851 -6.5116793 -6.5116690 -6.5045860 -6.5045809 -6.5045590 -6.5044727 -5.7619178 -5.7619136 -3.3037063 -3.3036985 -3.2772310 -3.2772308 -3.2565113 -3.2565106 -1.5163647 -1.5158399 -1.5102503 -1.5100595 -1.5089366 -1.5079371 -1.5056364 -1.5049047 -1.5036898 -1.5031980 -1.5028472 -1.5020428 -1.5020107 -1.5019355 -1.5012750 -1.5010896 -1.4994860 -1.4988759 -1.4972523 -1.4964575 -0.3049107 -0.1626321 -0.1117975 -0.0666329 0.2106859 0.2375105 0.2906244 0.4103282 0.4623815 0.4929205 0.4951825 0.5015623 0.5080967 0.5157567 0.5286956 0.5377003 0.5524879 0.5626029 0.7255264 0.7742182 0.8075066 0.8246437 0.9185377 0.9416766 0.9877238 1.0207054 1.0713970 1.1097853 1.1419149 1.1925597 1.2373386 1.2893804 1.3143368 1.3657298 1.3831980 1.3904208 1.4177789 1.4660703 1.4842272 1.5042533 1.5403999 1.5623091 1.5878312 1.6437167 1.6783420 1.7028465 1.7348181 1.7508170 1.7820927 1.8320030 1.8604443 1.8911409 1.9298396 1.9703191 1.9877447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.04444 1452 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140920 -6.5140604 -6.5140573 -6.5119971 -6.5119854 -6.5116797 -6.5116686 -6.5045864 -6.5045807 -6.5045583 -6.5044737 -5.7619168 -5.7619127 -3.3037239 -3.3037163 -3.2772295 -3.2772292 -3.2565100 -3.2565091 -1.5162822 -1.5157080 -1.5101281 -1.5099328 -1.5089690 -1.5079759 -1.5056281 -1.5049657 -1.5036582 -1.5031534 -1.5028453 -1.5020896 -1.5020307 -1.5019470 -1.5013181 -1.5011461 -1.4994741 -1.4988678 -1.4972462 -1.4964823 -0.3033279 -0.1612617 -0.1103362 -0.0652875 0.2122007 0.2389094 0.2917375 0.4108835 0.4619642 0.4906350 0.4957885 0.5023753 0.5080044 0.5150248 0.5289941 0.5369752 0.5520673 0.5633606 0.7247001 0.7625281 0.8082024 0.8253399 0.9095981 0.9359766 0.9678676 1.0035574 1.0741639 1.1133931 1.1600188 1.1941013 1.2541274 1.2915221 1.3280627 1.3437467 1.3615845 1.3807263 1.4314442 1.4528536 1.4867488 1.5211776 1.5392693 1.5849692 1.5932979 1.6448148 1.6812781 1.7039146 1.7315498 1.7480082 1.7866014 1.8286720 1.8542165 1.9025713 1.9154113 1.9754969 1.9836268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 600.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.06667 1453 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5140953 -6.5140654 -6.5140621 -6.5119929 -6.5119873 -6.5116775 -6.5116692 -6.5045845 -6.5045800 -6.5045566 -6.5044745 -5.7619151 -5.7619111 -3.3037528 -3.3037459 -3.2772267 -3.2772260 -3.2565076 -3.2565060 -1.5161065 -1.5155503 -1.5099159 -1.5097227 -1.5090690 -1.5080492 -1.5057125 -1.5050159 -1.5035771 -1.5031064 -1.5028118 -1.5021209 -1.5020970 -1.5019514 -1.5013880 -1.5011991 -1.4994545 -1.4988336 -1.4972255 -1.4964885 -0.3006917 -0.1589838 -0.1079041 -0.0630515 0.2147174 0.2412320 0.2935665 0.4117830 0.4612969 0.4878204 0.4966890 0.5021630 0.5083368 0.5139486 0.5294239 0.5354287 0.5513349 0.5645488 0.7214993 0.7480113 0.8090156 0.8261536 0.8913965 0.9315943 0.9428169 0.9798105 1.0767050 1.1172007 1.1862050 1.1965007 1.2727336 1.2958163 1.3116886 1.3329258 1.3501725 1.3773104 1.4323323 1.4563114 1.4870861 1.5208138 1.5496238 1.6015836 1.6150550 1.6595242 1.6713652 1.6911895 1.7433673 1.7527909 1.7810072 1.8274424 1.8527411 1.8924612 1.9228683 1.9715607 1.9802043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.08889 1454 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141004 -6.5140685 -6.5140662 -6.5119917 -6.5119855 -6.5116776 -6.5116701 -6.5045837 -6.5045783 -6.5045551 -6.5044751 -5.7619128 -5.7619089 -3.3037920 -3.3037856 -3.2772230 -3.2772223 -3.2565042 -3.2565028 -1.5158973 -1.5153275 -1.5096221 -1.5094829 -1.5091189 -1.5081532 -1.5057945 -1.5050921 -1.5035203 -1.5030287 -1.5027995 -1.5021941 -1.5021355 -1.5019486 -1.5014740 -1.5012678 -1.4994389 -1.4987840 -1.4972108 -1.4964804 -0.2970052 -0.1558077 -0.1045075 -0.0599349 0.2182235 0.2444619 0.2960704 0.4129806 0.4604081 0.4847613 0.4977010 0.5006350 0.5088460 0.5126870 0.5298460 0.5326459 0.5504277 0.5659727 0.7110504 0.7385082 0.8094842 0.8261001 0.8686278 0.9096217 0.9330454 0.9538993 1.0784691 1.1204209 1.1967173 1.2190072 1.2718950 1.2837560 1.3059502 1.3121289 1.3622427 1.3798419 1.4300556 1.4769924 1.4801785 1.5155117 1.5628165 1.6172887 1.6409474 1.6551812 1.6685763 1.6955994 1.7443075 1.7584455 1.7785540 1.8341925 1.8520064 1.8771431 1.9349931 1.9569713 1.9828537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.11111 1455 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141218 -6.5141093 -6.5140755 -6.5140726 -6.5119886 -6.5119862 -6.5116759 -6.5116691 -6.5045825 -6.5045777 -6.5045504 -6.5044756 -5.7619099 -5.7619061 -3.3038419 -3.3038355 -3.2772183 -3.2772174 -3.2565001 -3.2564987 -1.5156150 -1.5150835 -1.5093902 -1.5092468 -1.5090562 -1.5082682 -1.5059060 -1.5051898 -1.5034190 -1.5029663 -1.5027421 -1.5022985 -1.5022337 -1.5019216 -1.5015963 -1.5013710 -1.4993907 -1.4987394 -1.4972183 -1.4964826 -0.2922727 -0.1517475 -0.1001548 -0.0559535 0.2227002 0.2485771 0.2991855 0.4144191 0.4593275 0.4815450 0.4977123 0.4986977 0.5087346 0.5111481 0.5280963 0.5305661 0.5496114 0.5673158 0.6941542 0.7358569 0.8075110 0.8224725 0.8483735 0.8798915 0.9186516 0.9397960 1.0790363 1.1227476 1.1971948 1.2386416 1.2499320 1.2692373 1.3048564 1.3086946 1.3701759 1.3906232 1.4346947 1.4760581 1.4895220 1.5320616 1.5636485 1.6225940 1.6396121 1.6674565 1.6744497 1.7075042 1.7427398 1.7598537 1.7883371 1.8334631 1.8543418 1.8766995 1.9333525 1.9437933 1.9841506 1.9989214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.13333 1456 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141161 -6.5140834 -6.5140796 -6.5119890 -6.5119877 -6.5116752 -6.5116697 -6.5045819 -6.5045765 -6.5045489 -6.5044778 -5.7619066 -5.7619029 -3.3039005 -3.3038944 -3.2772131 -3.2772120 -3.2564952 -3.2564939 -1.5152734 -1.5147680 -1.5095345 -1.5088576 -1.5086343 -1.5084314 -1.5060319 -1.5053146 -1.5033211 -1.5028904 -1.5027421 -1.5024319 -1.5023035 -1.5019119 -1.5017250 -1.5015115 -1.4993692 -1.4987115 -1.4972110 -1.4965185 -0.2865003 -0.1468227 -0.0948579 -0.0511289 0.2281226 0.2535466 0.3028200 0.4160165 0.4580686 0.4781742 0.4930490 0.4987197 0.5071511 0.5088559 0.5240612 0.5306866 0.5490709 0.5681772 0.6772983 0.7355953 0.7945473 0.8173930 0.8338108 0.8541194 0.8942483 0.9386441 1.0776570 1.1235967 1.1937408 1.2196305 1.2262338 1.2720615 1.3073116 1.3199132 1.3731291 1.4031787 1.4278548 1.4972621 1.5010067 1.5389635 1.5761426 1.6169521 1.6263221 1.6666283 1.7010026 1.7195634 1.7392928 1.7617081 1.8064262 1.8314867 1.8638746 1.8720080 1.9256062 1.9482165 1.9706479 1.9867781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.15556 1457 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141264 -6.5141228 -6.5140929 -6.5140891 -6.5119892 -6.5119872 -6.5116729 -6.5116686 -6.5045811 -6.5045746 -6.5045458 -6.5044789 -5.7619027 -5.7618992 -3.3039668 -3.3039615 -3.2772067 -3.2772057 -3.2564894 -3.2564884 -1.5148453 -1.5144533 -1.5097109 -1.5087205 -1.5082660 -1.5081772 -1.5061592 -1.5054191 -1.5032325 -1.5028676 -1.5027066 -1.5025537 -1.5023170 -1.5019424 -1.5018183 -1.5016227 -1.4993347 -1.4986664 -1.4971938 -1.4965204 -0.2796962 -0.1410604 -0.0886327 -0.0454909 0.2344574 0.2593312 0.3068442 0.4176598 0.4566419 0.4744894 0.4835054 0.4973573 0.5028239 0.5080595 0.5221384 0.5304601 0.5488184 0.5680937 0.6634871 0.7356094 0.7726363 0.8107726 0.8138027 0.8390340 0.8774607 0.9386180 1.0731824 1.1214359 1.1832252 1.1935319 1.2133970 1.2554369 1.3114066 1.3527781 1.3686047 1.4068630 1.4262553 1.5103884 1.5246568 1.5412119 1.5866875 1.6143269 1.6297448 1.6558758 1.7116057 1.7255400 1.7487838 1.7616943 1.8251529 1.8406725 1.8555221 1.8849335 1.9154724 1.9529797 1.9623311 1.9774464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.17778 1458 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141368 -6.5141294 -6.5141051 -6.5141015 -6.5119882 -6.5119852 -6.5116720 -6.5116671 -6.5045774 -6.5045699 -6.5045416 -6.5044795 -5.7618985 -5.7618952 -3.3040399 -3.3040354 -3.2771994 -3.2771989 -3.2564823 -3.2564818 -1.5144432 -1.5141215 -1.5098964 -1.5089411 -1.5077913 -1.5076377 -1.5063297 -1.5055972 -1.5032118 -1.5028586 -1.5027833 -1.5025617 -1.5022426 -1.5020366 -1.5018840 -1.5016426 -1.4992764 -1.4986274 -1.4971751 -1.4965241 -0.2718711 -0.1344970 -0.0814999 -0.0390799 0.2416584 0.2658776 0.3110701 0.4191418 0.4549725 0.4665773 0.4710638 0.4945849 0.4996224 0.5077442 0.5216026 0.5295168 0.5487832 0.5665927 0.6535312 0.7330386 0.7529652 0.7840260 0.8019694 0.8295962 0.8734427 0.9379213 1.0644243 1.1133613 1.1682538 1.1745757 1.2036861 1.2411098 1.3129314 1.3461488 1.4003504 1.4107917 1.4218955 1.5065761 1.5348739 1.5602864 1.5891624 1.6240748 1.6433243 1.6516543 1.7092274 1.7238614 1.7429736 1.7808823 1.8399019 1.8492606 1.8520986 1.8985816 1.9183762 1.9362804 1.9581996 1.9868325 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.20000 1459 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141455 -6.5141323 -6.5141130 -6.5141084 -6.5119853 -6.5119816 -6.5116710 -6.5116658 -6.5045768 -6.5045668 -6.5045387 -6.5044796 -5.7618939 -5.7618908 -3.3041173 -3.3041137 -3.2771917 -3.2771915 -3.2564758 -3.2564751 -1.5139856 -1.5137295 -1.5100391 -1.5091013 -1.5072199 -1.5070495 -1.5064560 -1.5057370 -1.5032670 -1.5030084 -1.5027925 -1.5025404 -1.5022111 -1.5021063 -1.5019070 -1.5015910 -1.4992489 -1.4985820 -1.4971531 -1.4964860 -0.2630390 -0.1271811 -0.0734877 -0.0319516 0.2496645 0.2731176 0.3152270 0.4197151 0.4457785 0.4541119 0.4657543 0.4914038 0.4971243 0.5071530 0.5211597 0.5275361 0.5488855 0.5633594 0.6471291 0.7210196 0.7442519 0.7597715 0.7809180 0.8268860 0.8764186 0.9356231 1.0511858 1.0979355 1.1528967 1.1649464 1.1930760 1.2334632 1.3092696 1.3354930 1.4049680 1.4103044 1.4537637 1.4891595 1.5306374 1.5671711 1.6108259 1.6336382 1.6589193 1.6606147 1.6958959 1.7292730 1.7381846 1.7875111 1.8358704 1.8657534 1.8732652 1.8900674 1.9121788 1.9363383 1.9771214 1.9977622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 580.696 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.22222 1460 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141527 -6.5141409 -6.5141197 -6.5141189 -6.5119850 -6.5119808 -6.5116686 -6.5116647 -6.5045755 -6.5045639 -6.5045349 -6.5044800 -5.7618892 -5.7618862 -3.3041998 -3.3041953 -3.2771840 -3.2771837 -3.2564689 -3.2564679 -1.5135797 -1.5133588 -1.5102281 -1.5093324 -1.5067293 -1.5065354 -1.5063567 -1.5058783 -1.5033968 -1.5031615 -1.5028092 -1.5026042 -1.5023591 -1.5020012 -1.5018378 -1.5014772 -1.4991900 -1.4985543 -1.4971280 -1.4964882 -0.2532178 -0.1191793 -0.0646327 -0.0241806 0.2583875 0.2809598 0.3188973 0.4132030 0.4301881 0.4522177 0.4594092 0.4879409 0.4946742 0.5057792 0.5198474 0.5244625 0.5489948 0.5585508 0.6435300 0.7053161 0.7337800 0.7455282 0.7610416 0.8260316 0.8821052 0.9307616 1.0347727 1.0787114 1.1393315 1.1568224 1.1874921 1.2286309 1.3011429 1.3291199 1.3935201 1.4150657 1.4639037 1.4928711 1.5257372 1.5622141 1.6216735 1.6456118 1.6671225 1.6874164 1.6918288 1.7199372 1.7416229 1.7973677 1.8338095 1.8598106 1.8828639 1.8950431 1.9181835 1.9358016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 577.396 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.24444 1461 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141652 -6.5141454 -6.5141301 -6.5141282 -6.5119856 -6.5119797 -6.5116663 -6.5116644 -6.5045738 -6.5045585 -6.5045313 -6.5044807 -5.7618843 -5.7618815 -3.3042831 -3.3042794 -3.2771767 -3.2771758 -3.2564611 -3.2564603 -1.5131625 -1.5129928 -1.5104004 -1.5095649 -1.5068735 -1.5061711 -1.5058336 -1.5057325 -1.5035504 -1.5033367 -1.5028831 -1.5026420 -1.5024190 -1.5019710 -1.5016208 -1.5013066 -1.4991434 -1.4985165 -1.4971095 -1.4964877 -0.2424313 -0.1105805 -0.0549827 -0.0158666 0.2676910 0.2892713 0.3214029 0.3921784 0.4281122 0.4498816 0.4520453 0.4836386 0.4917646 0.5036194 0.5163736 0.5212094 0.5485400 0.5533671 0.6419528 0.6915415 0.7179161 0.7323686 0.7538785 0.8250453 0.8888736 0.9224315 1.0170571 1.0601721 1.1249677 1.1487526 1.1890408 1.2231459 1.2944306 1.3206819 1.3882536 1.4194278 1.4371573 1.4927653 1.5407467 1.5721696 1.6064218 1.6501745 1.6730287 1.6941057 1.7064432 1.7225997 1.7599007 1.7972181 1.8328372 1.8556615 1.8750109 1.9010958 1.9270905 1.9651085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.26667 1462 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141770 -6.5141548 -6.5141424 -6.5141396 -6.5119855 -6.5119818 -6.5116662 -6.5116642 -6.5045734 -6.5045575 -6.5045284 -6.5044828 -5.7618794 -5.7618769 -3.3043685 -3.3043642 -3.2771689 -3.2771678 -3.2564540 -3.2564540 -1.5127981 -1.5126336 -1.5105783 -1.5098471 -1.5070566 -1.5063146 -1.5052654 -1.5051554 -1.5037068 -1.5035263 -1.5030889 -1.5027720 -1.5025244 -1.5019502 -1.5013955 -1.5010999 -1.4991112 -1.4985002 -1.4970817 -1.4965053 -0.2307094 -0.1015077 -0.0446014 -0.0071460 0.2773250 0.2978044 0.3215025 0.3693957 0.4288289 0.4407755 0.4497485 0.4776815 0.4871782 0.5015901 0.5107547 0.5182298 0.5450552 0.5511698 0.6417851 0.6799659 0.7060194 0.7174736 0.7538346 0.8234030 0.8956830 0.9103074 0.9994126 1.0450623 1.1096913 1.1421128 1.1949683 1.2157576 1.2909276 1.3093673 1.3895734 1.4075474 1.4266805 1.4733127 1.5485263 1.5755114 1.6169871 1.6448168 1.6594274 1.6913505 1.7085934 1.7549819 1.7842908 1.7959843 1.8187513 1.8614525 1.8675458 1.9244995 1.9319417 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)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.28889 1463 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141647 -6.5141522 -6.5141493 -6.5119837 -6.5119812 -6.5116661 -6.5116650 -6.5045724 -6.5045573 -6.5045243 -6.5044829 -5.7618746 -5.7618722 -3.3044521 -3.3044478 -3.2771609 -3.2771603 -3.2564471 -3.2564469 -1.5124816 -1.5123005 -1.5107113 -1.5100512 -1.5071997 -1.5064970 -1.5046885 -1.5045908 -1.5038421 -1.5036608 -1.5032781 -1.5029721 -1.5024836 -1.5019418 -1.5011364 -1.5008718 -1.4990553 -1.4984991 -1.4970622 -1.4964942 -0.2180911 -0.0921301 -0.0335727 0.0018007 0.2866377 0.3054434 0.3175457 0.3507451 0.4254265 0.4331777 0.4485500 0.4693557 0.4802541 0.5005362 0.5048389 0.5149798 0.5400307 0.5510570 0.6425333 0.6704768 0.6978254 0.7073707 0.7542526 0.8210642 0.8934721 0.9030214 0.9826384 1.0347155 1.0944429 1.1373647 1.2027404 1.2068567 1.2894108 1.2983374 1.3794625 1.3978821 1.4286873 1.4550229 1.5442871 1.5630317 1.6144788 1.6443310 1.6725228 1.6870456 1.7053223 1.7675098 1.7766094 1.8142432 1.8328801 1.8579901 1.8741901 1.9344668 1.9706403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.31111 1464 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141883 -6.5141739 -6.5141619 -6.5141586 -6.5119830 -6.5119803 -6.5116667 -6.5116644 -6.5045721 -6.5045549 -6.5045217 -6.5044832 -5.7618699 -5.7618678 -3.3045325 -3.3045287 -3.2771535 -3.2771529 -3.2564402 -3.2564402 -1.5121966 -1.5120069 -1.5108138 -1.5102625 -1.5073512 -1.5066658 -1.5043080 -1.5041033 -1.5039081 -1.5036778 -1.5034700 -1.5031218 -1.5024436 -1.5019214 -1.5008712 -1.5006173 -1.4989992 -1.4984851 -1.4970401 -1.4965125 -0.2046277 -0.0826864 -0.0220107 0.0107351 0.2911090 0.3045001 0.3186060 0.3392120 0.4122789 0.4333384 0.4472217 0.4594585 0.4718720 0.4981522 0.5015835 0.5116567 0.5354183 0.5511631 0.6438479 0.6632625 0.6920343 0.7029271 0.7536805 0.8181456 0.8759017 0.9070659 0.9676224 1.0292981 1.0801642 1.1342814 1.1941609 1.2142896 1.2864437 1.2903776 1.3561253 1.4048097 1.4231339 1.4477296 1.5262133 1.5629641 1.5903484 1.6306560 1.6812984 1.6982746 1.7171627 1.7528907 1.7662175 1.8283569 1.8447692 1.8713704 1.8999949 1.9505480 1.9985660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.33333 1465 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141842 -6.5141721 -6.5141698 -6.5119841 -6.5119819 -6.5116667 -6.5116654 -6.5045739 -6.5045528 -6.5045199 -6.5044845 -5.7618654 -5.7618636 -3.3046085 -3.3046057 -3.2771465 -3.2771461 -3.2564343 -3.2564336 -1.5119728 -1.5117743 -1.5108955 -1.5105195 -1.5074989 -1.5068774 -1.5042971 -1.5041643 -1.5037775 -1.5036353 -1.5033565 -1.5030609 -1.5024130 -1.5018984 -1.5006288 -1.5003675 -1.4989526 -1.4984665 -1.4970039 -1.4965796 -0.1903870 -0.0735127 -0.0100705 0.0193577 0.2781864 0.3085329 0.3250348 0.3328239 0.3976329 0.4310206 0.4454995 0.4519574 0.4634702 0.4937420 0.5009044 0.5089655 0.5314703 0.5512086 0.6454595 0.6583479 0.6887381 0.7023488 0.7515506 0.8144081 0.8577373 0.9081425 0.9556093 1.0282041 1.0681456 1.1312221 1.1832752 1.2259279 1.2749987 1.2888950 1.3365124 1.4065441 1.4182941 1.4493929 1.5090641 1.5613097 1.5662015 1.6164302 1.6699880 1.7058140 1.7149891 1.7439983 1.7831913 1.8209127 1.8496625 1.9029417 1.9290958 1.9750529 1.9976493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.35556 1466 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142071 -6.5141918 -6.5141776 -6.5141744 -6.5119837 -6.5119808 -6.5116663 -6.5116643 -6.5045730 -6.5045508 -6.5045162 -6.5044842 -5.7618613 -5.7618598 -3.3046787 -3.3046760 -3.2771398 -3.2771394 -3.2564282 -3.2564277 -1.5118287 -1.5115908 -1.5109329 -1.5106234 -1.5076154 -1.5070434 -1.5044117 -1.5042790 -1.5039152 -1.5037114 -1.5028011 -1.5027190 -1.5023504 -1.5018675 -1.5003547 -1.5001094 -1.4988903 -1.4984609 -1.4969515 -1.4966202 -0.1754577 -0.0650833 0.0020337 0.0273238 0.2611885 0.3135841 0.3197766 0.3385007 0.3837562 0.4216956 0.4458530 0.4476643 0.4578959 0.4897445 0.4992317 0.5074323 0.5284732 0.5511252 0.6471801 0.6554205 0.6877778 0.7039923 0.7479323 0.8083949 0.8418873 0.9052172 0.9472505 1.0304116 1.0599712 1.1251608 1.1770511 1.2383197 1.2587370 1.2855142 1.3236767 1.4006715 1.4208495 1.4538201 1.4973972 1.5431907 1.5539020 1.6065764 1.6573536 1.6945743 1.7096259 1.7325321 1.8089778 1.8202973 1.8598030 1.9164718 1.9643533 1.9888881 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)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.37778 1467 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142109 -6.5141999 -6.5141868 -6.5141857 -6.5119834 -6.5119798 -6.5116649 -6.5116630 -6.5045728 -6.5045486 -6.5045116 -6.5044840 -5.7618577 -5.7618563 -3.3047415 -3.3047397 -3.2771338 -3.2771330 -3.2564225 -3.2564220 -1.5117874 -1.5114803 -1.5109203 -1.5106532 -1.5077108 -1.5072318 -1.5045582 -1.5044025 -1.5040848 -1.5038575 -1.5024367 -1.5023678 -1.5021762 -1.5018211 -1.5001024 -1.4998488 -1.4988270 -1.4984287 -1.4969044 -1.4966396 -0.1599591 -0.0580517 0.0140034 0.0343065 0.2462674 0.3081432 0.3158512 0.3476085 0.3721275 0.4108372 0.4402373 0.4499086 0.4568726 0.4860977 0.4966838 0.5060676 0.5270011 0.5508521 0.6488730 0.6539845 0.6884193 0.7068590 0.7435092 0.7979548 0.8310034 0.8995263 0.9416581 1.0342429 1.0570279 1.1153335 1.1774445 1.2374890 1.2516710 1.2770614 1.3194886 1.3955171 1.4203759 1.4623585 1.4885929 1.5275743 1.5391615 1.5979481 1.6492751 1.6727014 1.6980655 1.7363569 1.7958076 1.8406062 1.8855838 1.9187416 1.9909721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 555.985 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.40000 1468 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142192 -6.5142108 -6.5141971 -6.5141927 -6.5119851 -6.5119815 -6.5116652 -6.5116648 -6.5045733 -6.5045498 -6.5045108 -6.5044853 -5.7618546 -5.7618534 -3.3047973 -3.3047947 -3.2771293 -3.2771281 -3.2564183 -3.2564178 -1.5118536 -1.5115066 -1.5108759 -1.5105760 -1.5078101 -1.5074683 -1.5046808 -1.5045649 -1.5042409 -1.5040319 -1.5023505 -1.5020510 -1.5019059 -1.5017088 -1.4998628 -1.4996751 -1.4987673 -1.4984574 -1.4969302 -1.4966653 -0.1440534 -0.0532539 0.0254116 0.0401288 0.2349748 0.2959935 0.3124122 0.3517609 0.3667944 0.4034990 0.4337040 0.4530904 0.4582358 0.4825954 0.4940356 0.5037621 0.5274151 0.5503314 0.6504531 0.6535399 0.6898528 0.7101389 0.7393102 0.7841277 0.8245038 0.8925997 0.9382686 1.0366644 1.0600729 1.1057919 1.1815899 1.2165843 1.2529377 1.2759095 1.3193930 1.3895635 1.4204097 1.4742115 1.4766022 1.5171764 1.5281716 1.5849980 1.6461657 1.6542985 1.6795435 1.7478565 1.7807286 1.8496938 1.9017511 1.9326844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.42222 1469 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142161 -6.5142015 -6.5141971 -6.5119845 -6.5119826 -6.5116638 -6.5116619 -6.5045720 -6.5045479 -6.5045071 -6.5044838 -5.7618520 -5.7618508 -3.3048425 -3.3048396 -3.2771250 -3.2771236 -3.2564140 -3.2564139 -1.5119163 -1.5115818 -1.5107665 -1.5104717 -1.5078128 -1.5075790 -1.5047706 -1.5046225 -1.5043291 -1.5041245 -1.5023070 -1.5019520 -1.5016008 -1.5014689 -1.4996614 -1.4995083 -1.4986938 -1.4984638 -1.4968763 -1.4966590 -0.1279610 -0.0516001 0.0356115 0.0449366 0.2278356 0.2835887 0.3061358 0.3430353 0.3734539 0.4013665 0.4281684 0.4553478 0.4605008 0.4793071 0.4916853 0.5007119 0.5293747 0.5495075 0.6518291 0.6536909 0.6913815 0.7131420 0.7362375 0.7700981 0.8203375 0.8845981 0.9380288 1.0341682 1.0684998 1.1018801 1.1829561 1.1969682 1.2434348 1.2889132 1.3166065 1.3855785 1.4202364 1.4657522 1.4843729 1.5036332 1.5315251 1.5689691 1.6278205 1.6551445 1.6632387 1.7607277 1.7654455 1.8525862 1.9020475 1.9585024 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.44444 1470 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142201 -6.5142051 -6.5141997 -6.5119840 -6.5119806 -6.5116634 -6.5116611 -6.5045693 -6.5045476 -6.5045055 -6.5044832 -5.7618498 -5.7618490 -3.3048769 -3.3048741 -3.2771219 -3.2771208 -3.2564115 -3.2564107 -1.5119345 -1.5116644 -1.5106614 -1.5103872 -1.5078339 -1.5076519 -1.5047622 -1.5046806 -1.5043949 -1.5042164 -1.5022817 -1.5019722 -1.5013388 -1.5012419 -1.4994916 -1.4993736 -1.4986719 -1.4984819 -1.4968034 -1.4966429 -0.1119871 -0.0537902 0.0434907 0.0493736 0.2245355 0.2723375 0.2998053 0.3309508 0.3823054 0.4025639 0.4242414 0.4560356 0.4624451 0.4768834 0.4898069 0.4976627 0.5321607 0.5483349 0.6529107 0.6541194 0.6925328 0.7154834 0.7346234 0.7578414 0.8181192 0.8756823 0.9413909 1.0262751 1.0805507 1.1058624 1.1692528 1.1857862 1.2408155 1.3046042 1.3077395 1.3868569 1.4137105 1.4652696 1.4750721 1.5101599 1.5346640 1.5568089 1.6074383 1.6396623 1.6701705 1.7482058 1.7763152 1.8474629 1.9067844 1.9786273 1.9884774 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.46667 1471 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142253 -6.5142070 -6.5142034 -6.5119834 -6.5119790 -6.5116630 -6.5116594 -6.5045687 -6.5045466 -6.5045059 -6.5044817 -5.7618483 -5.7618478 -3.3048996 -3.3048983 -3.2771195 -3.2771184 -3.2564093 -3.2564087 -1.5119200 -1.5117272 -1.5105993 -1.5103315 -1.5078399 -1.5077091 -1.5048203 -1.5047403 -1.5044773 -1.5043018 -1.5022548 -1.5019642 -1.5011780 -1.5010901 -1.4993695 -1.4993251 -1.4986147 -1.4984417 -1.4967671 -1.4966782 -0.0965532 -0.0599846 0.0479296 0.0539143 0.2239546 0.2635260 0.2955964 0.3200119 0.3901924 0.4034328 0.4229630 0.4545457 0.4636444 0.4760476 0.4885194 0.4952303 0.5350760 0.5468868 0.6536351 0.6545885 0.6931889 0.7170326 0.7345622 0.7482016 0.8179019 0.8672908 0.9469463 1.0164160 1.0950499 1.1152720 1.1495753 1.1738516 1.2482349 1.2940276 1.3204041 1.3870062 1.4078649 1.4577919 1.4756097 1.5225759 1.5264704 1.5601844 1.5884212 1.6226151 1.6823206 1.7323576 1.7914481 1.8362195 1.9171565 1.9697661 1.9946788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.13636 0.48889 1472 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142277 -6.5142087 -6.5142064 -6.5119827 -6.5119793 -6.5116644 -6.5116612 -6.5045702 -6.5045472 -6.5045075 -6.5044829 -5.7618475 -5.7618473 -3.3049116 -3.3049111 -3.2771187 -3.2771176 -3.2564088 -3.2564082 -1.5119040 -1.5117544 -1.5105644 -1.5103029 -1.5078738 -1.5077743 -1.5048661 -1.5047669 -1.5045237 -1.5043801 -1.5022368 -1.5019660 -1.5010941 -1.5010091 -1.4993159 -1.4992934 -1.4985980 -1.4984878 -1.4967474 -1.4967050 -0.0822459 -0.0697127 0.0497770 0.0568747 0.2244122 0.2585219 0.2940924 0.3130763 0.3965547 0.4013461 0.4239602 0.4522783 0.4643012 0.4761324 0.4878919 0.4938543 0.5372156 0.5455989 0.6539893 0.6548879 0.6934764 0.7176682 0.7365222 0.7413069 0.8186659 0.8618909 0.9515777 1.0093286 1.1112057 1.1245303 1.1310032 1.1624545 1.2603764 1.2793964 1.3324618 1.3792517 1.4127830 1.4447104 1.4897905 1.5063944 1.5409089 1.5638801 1.5764249 1.6100896 1.6941068 1.7188099 1.8068280 1.8221152 1.9290644 1.9546489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.00000 1473 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140979 -6.5140579 -6.5140506 -6.5119983 -6.5119849 -6.5116798 -6.5116703 -6.5045877 -6.5045789 -6.5045582 -6.5044782 -5.7619181 -5.7619141 -3.3037010 -3.3036927 -3.2772320 -3.2772315 -3.2565122 -3.2565109 -1.5163681 -1.5159599 -1.5103113 -1.5100406 -1.5088574 -1.5079620 -1.5056030 -1.5049047 -1.5037061 -1.5031696 -1.5028816 -1.5020394 -1.5020330 -1.5018548 -1.5012851 -1.5011164 -1.4994570 -1.4988514 -1.4972591 -1.4965393 -0.3019258 -0.1715102 -0.1142854 -0.0636908 0.2115582 0.2398828 0.3058871 0.3990351 0.4606302 0.4945418 0.4993767 0.5023149 0.5067330 0.5162769 0.5278463 0.5374693 0.5511693 0.5608483 0.7357506 0.7832509 0.7843761 0.8109495 0.9171043 0.9348215 0.9958576 1.0293605 1.0691041 1.1353326 1.1373776 1.1786190 1.2253265 1.2909271 1.3208940 1.3803173 1.4003082 1.4024594 1.4169400 1.4589480 1.4882858 1.5315771 1.5367786 1.5584391 1.6070118 1.6444622 1.6613581 1.6835174 1.7304830 1.7673628 1.7771333 1.8332550 1.8496362 1.8658330 1.9231996 1.9303657 1.9860979 1.9943079 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.02222 1474 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5140954 -6.5140601 -6.5140562 -6.5119982 -6.5119850 -6.5116797 -6.5116705 -6.5045874 -6.5045789 -6.5045582 -6.5044787 -5.7619177 -5.7619138 -3.3037063 -3.3036991 -3.2772315 -3.2772309 -3.2565117 -3.2565104 -1.5163543 -1.5158889 -1.5102904 -1.5100663 -1.5089009 -1.5079858 -1.5056224 -1.5049282 -1.5037004 -1.5031513 -1.5028822 -1.5020565 -1.5020201 -1.5019064 -1.5013102 -1.5011345 -1.4994505 -1.4988533 -1.4972598 -1.4965392 -0.3013987 -0.1710433 -0.1137994 -0.0632481 0.2120539 0.2403602 0.3062425 0.3992489 0.4604486 0.4947289 0.4977102 0.5031853 0.5069914 0.5160159 0.5280022 0.5372831 0.5511143 0.5610493 0.7355269 0.7783956 0.7850982 0.8112574 0.9144990 0.9321960 0.9880104 1.0229896 1.0708510 1.1382044 1.1423102 1.1794239 1.2316037 1.2928144 1.3250321 1.3716987 1.3896790 1.3965531 1.4198169 1.4707157 1.4901030 1.5170589 1.5441247 1.5660561 1.6082854 1.6445201 1.6649924 1.6940541 1.7297642 1.7500030 1.7779948 1.8344443 1.8561860 1.8684071 1.9043811 1.9484095 1.9750461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.04444 1475 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140919 -6.5140594 -6.5140564 -6.5119939 -6.5119837 -6.5116764 -6.5116686 -6.5045831 -6.5045766 -6.5045566 -6.5044770 -5.7619166 -5.7619128 -3.3037235 -3.3037160 -3.2772292 -3.2772289 -3.2565098 -3.2565081 -1.5162585 -1.5157287 -1.5101044 -1.5099327 -1.5089231 -1.5080027 -1.5055905 -1.5049563 -1.5036397 -1.5030872 -1.5028287 -1.5020563 -1.5020047 -1.5019248 -1.5013407 -1.5011426 -1.4994124 -1.4988302 -1.4972372 -1.4964862 -0.2998180 -0.1696443 -0.1123420 -0.0619215 0.2135385 0.2417908 0.3073010 0.3998843 0.4599240 0.4940218 0.4961750 0.5031342 0.5081749 0.5153276 0.5284354 0.5366346 0.5508835 0.5616799 0.7344033 0.7669267 0.7857355 0.8120633 0.9034440 0.9288575 0.9679401 1.0060246 1.0742303 1.1413982 1.1595226 1.1819276 1.2484684 1.2963032 1.3375449 1.3467394 1.3643569 1.3929963 1.4336867 1.4659936 1.4963515 1.5207739 1.5352759 1.5880729 1.6154517 1.6512299 1.6682113 1.7145267 1.7246863 1.7311949 1.7693862 1.8329521 1.8573209 1.8826007 1.8905964 1.9556565 1.9747497 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.06667 1476 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140970 -6.5140639 -6.5140615 -6.5119920 -6.5119850 -6.5116760 -6.5116686 -6.5045824 -6.5045755 -6.5045540 -6.5044769 -5.7619149 -5.7619112 -3.3037525 -3.3037458 -3.2772264 -3.2772253 -3.2565074 -3.2565049 -1.5160924 -1.5155632 -1.5099118 -1.5097368 -1.5090186 -1.5080836 -1.5056700 -1.5050115 -1.5035633 -1.5030304 -1.5028329 -1.5020697 -1.5020554 -1.5019978 -1.5013958 -1.5012094 -1.4994167 -1.4987690 -1.4972095 -1.4964874 -0.2971856 -0.1673183 -0.1099170 -0.0597177 0.2160040 0.2441650 0.3090346 0.4009182 0.4590995 0.4908819 0.4971293 0.5016994 0.5096128 0.5144533 0.5290487 0.5352119 0.5503604 0.5627458 0.7297892 0.7537426 0.7865075 0.8129749 0.8837675 0.9277444 0.9413595 0.9823356 1.0771595 1.1445517 1.1780229 1.1920740 1.2694507 1.2983012 1.3166433 1.3359158 1.3586540 1.3899123 1.4464557 1.4573392 1.4957483 1.5089592 1.5559274 1.6153039 1.6228868 1.6572241 1.6699433 1.6982850 1.7281778 1.7458192 1.7640423 1.8246131 1.8524319 1.8793221 1.9023598 1.9593194 1.9773196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.08889 1477 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141015 -6.5140698 -6.5140678 -6.5119920 -6.5119877 -6.5116757 -6.5116683 -6.5045823 -6.5045751 -6.5045525 -6.5044776 -5.7619126 -5.7619090 -3.3037925 -3.3037857 -3.2772227 -3.2772217 -3.2565041 -3.2565016 -1.5158662 -1.5153539 -1.5096244 -1.5094757 -1.5091225 -1.5082092 -1.5057562 -1.5051061 -1.5034960 -1.5029720 -1.5028253 -1.5021566 -1.5021316 -1.5019888 -1.5014944 -1.5013060 -1.4993977 -1.4987547 -1.4972311 -1.4964919 -0.2935044 -0.1640741 -0.1065303 -0.0566471 0.2194350 0.2474683 0.3113917 0.4023158 0.4580324 0.4873065 0.4985319 0.4993898 0.5100688 0.5139584 0.5296612 0.5325763 0.5496018 0.5641318 0.7165060 0.7468730 0.7872042 0.8129434 0.8607601 0.9103022 0.9283076 0.9557767 1.0789568 1.1469398 1.1828516 1.2196024 1.2754855 1.2856549 1.3059765 1.3179280 1.3729763 1.3929045 1.4369872 1.4738616 1.4841085 1.5119892 1.5764744 1.6279548 1.6401025 1.6552353 1.6637705 1.6932086 1.7302887 1.7574357 1.7734229 1.8177866 1.8514763 1.8757004 1.9089947 1.9581910 1.9837735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 606.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.11111 1478 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141101 -6.5140779 -6.5140740 -6.5119915 -6.5119885 -6.5116754 -6.5116678 -6.5045809 -6.5045736 -6.5045530 -6.5044790 -5.7619098 -5.7619063 -3.3038418 -3.3038357 -3.2772181 -3.2772171 -3.2564999 -3.2564980 -1.5155864 -1.5150915 -1.5093787 -1.5092719 -1.5090615 -1.5083610 -1.5058685 -1.5052145 -1.5034140 -1.5028978 -1.5028283 -1.5022788 -1.5021906 -1.5019729 -1.5016101 -1.5014449 -1.4993699 -1.4987310 -1.4972347 -1.4965233 -0.2887788 -0.1599248 -0.1021901 -0.0527253 0.2238119 0.2516796 0.3142964 0.4040289 0.4567758 0.4835225 0.4960850 0.4999815 0.5092139 0.5135501 0.5281282 0.5305827 0.5488411 0.5655703 0.6981102 0.7453298 0.7867054 0.8088722 0.8409975 0.8795937 0.9186359 0.9373868 1.0792767 1.1478223 1.1845670 1.2352521 1.2547148 1.2765972 1.3068445 1.3160605 1.3792303 1.4056895 1.4297055 1.4747117 1.4939483 1.5301956 1.5799328 1.6154403 1.6538798 1.6570474 1.6708361 1.7038727 1.7251700 1.7598914 1.7955254 1.8111496 1.8612754 1.8814682 1.9097536 1.9406487 1.9867739 1.9978429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.13333 1479 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141251 -6.5141155 -6.5140832 -6.5140810 -6.5119881 -6.5119874 -6.5116737 -6.5116654 -6.5045799 -6.5045708 -6.5045467 -6.5044793 -5.7619064 -5.7619030 -3.3039002 -3.3038945 -3.2772124 -3.2772113 -3.2564948 -3.2564928 -1.5152557 -1.5147698 -1.5094880 -1.5088535 -1.5086489 -1.5084764 -1.5059719 -1.5053280 -1.5033063 -1.5028500 -1.5027609 -1.5023884 -1.5022357 -1.5019528 -1.5017242 -1.5015205 -1.4993198 -1.4986715 -1.4972003 -1.4965243 -0.2830152 -0.1548883 -0.0969083 -0.0479746 0.2291066 0.2567698 0.3176368 0.4059977 0.4553600 0.4794985 0.4912377 0.5008303 0.5079673 0.5107481 0.5244010 0.5307683 0.5482763 0.5666953 0.6804413 0.7451134 0.7794910 0.8007652 0.8293832 0.8507271 0.8935913 0.9359333 1.0775165 1.1456019 1.1841470 1.2183769 1.2303397 1.2803661 1.3149679 1.3216293 1.3795746 1.4172718 1.4259808 1.4926019 1.5032686 1.5443103 1.5822189 1.5975859 1.6476031 1.6609346 1.6937458 1.7128578 1.7298319 1.7570170 1.8011871 1.8286496 1.8747028 1.8893648 1.9055700 1.9360030 1.9673763 1.9867424 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 601.517 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.15556 1480 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141224 -6.5140953 -6.5140888 -6.5119898 -6.5119871 -6.5116721 -6.5116670 -6.5045795 -6.5045705 -6.5045435 -6.5044808 -5.7619025 -5.7618993 -3.3039662 -3.3039616 -3.2772062 -3.2772055 -3.2564886 -3.2564874 -1.5148382 -1.5144803 -1.5096829 -1.5087872 -1.5082884 -1.5081725 -1.5061209 -1.5054403 -1.5032389 -1.5028459 -1.5027139 -1.5025186 -1.5022668 -1.5019693 -1.5018400 -1.5016186 -1.4992949 -1.4986131 -1.4971848 -1.4965344 -0.2762218 -0.1489900 -0.0907011 -0.0424268 0.2352791 0.2626991 0.3212489 0.4081421 0.4537596 0.4749829 0.4829231 0.5000299 0.5043303 0.5078418 0.5230292 0.5304757 0.5479553 0.5671085 0.6659771 0.7434310 0.7625627 0.7978229 0.8118426 0.8316014 0.8722978 0.9369426 1.0726501 1.1375418 1.1796830 1.1951391 1.2160589 1.2627080 1.3149411 1.3566030 1.3698146 1.4204202 1.4378001 1.4964414 1.5246353 1.5446378 1.5800346 1.6071376 1.6407970 1.6618653 1.7038683 1.7137041 1.7424263 1.7603829 1.8124369 1.8465037 1.8775241 1.8889509 1.9091565 1.9451315 1.9587340 1.9763850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.17778 1481 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141344 -6.5141056 -6.5141020 -6.5119882 -6.5119867 -6.5116730 -6.5116668 -6.5045795 -6.5045686 -6.5045418 -6.5044812 -5.7618984 -5.7618953 -3.3040400 -3.3040356 -3.2771995 -3.2771987 -3.2564829 -3.2564811 -1.5144551 -1.5141311 -1.5098634 -1.5089804 -1.5077919 -1.5076677 -1.5062992 -1.5056344 -1.5032290 -1.5028317 -1.5027981 -1.5025834 -1.5022514 -1.5021298 -1.5019085 -1.5016772 -1.4992552 -1.4986178 -1.4971731 -1.4965404 -0.2684098 -0.1422636 -0.0835891 -0.0361242 0.2422769 0.2694175 0.3248927 0.4103402 0.4517487 0.4667090 0.4719766 0.4961907 0.5006324 0.5076545 0.5228151 0.5292944 0.5478586 0.5664373 0.6554508 0.7317178 0.7529948 0.7837481 0.7981626 0.8156196 0.8639870 0.9377274 1.0635520 1.1221508 1.1663374 1.1805905 1.2102710 1.2443273 1.3102575 1.3521128 1.4053308 1.4224609 1.4401526 1.4841071 1.5333191 1.5563281 1.5857661 1.6224076 1.6428879 1.6647252 1.7043005 1.7178837 1.7323957 1.7905724 1.8213745 1.8587396 1.8651509 1.8849334 1.9267330 1.9438584 1.9666625 1.9817537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.20000 1482 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141372 -6.5141140 -6.5141088 -6.5119861 -6.5119844 -6.5116704 -6.5116649 -6.5045772 -6.5045639 -6.5045383 -6.5044809 -5.7618938 -5.7618909 -3.3041176 -3.3041140 -3.2771916 -3.2771911 -3.2564761 -3.2564743 -1.5140051 -1.5137392 -1.5100250 -1.5091658 -1.5072240 -1.5070687 -1.5064270 -1.5057595 -1.5033127 -1.5029636 -1.5027215 -1.5026091 -1.5022745 -1.5021013 -1.5018930 -1.5016262 -1.4992049 -1.4985562 -1.4971484 -1.4965199 -0.2595930 -0.1347540 -0.0756000 -0.0291233 0.2500256 0.2768600 0.3282157 0.4122665 0.4449421 0.4527025 0.4656825 0.4917765 0.4983439 0.5071686 0.5223172 0.5270421 0.5479460 0.5644448 0.6485967 0.7134822 0.7502265 0.7602919 0.7840570 0.8082305 0.8653429 0.9373619 1.0499640 1.1015890 1.1498512 1.1710891 1.2075818 1.2319585 1.3008254 1.3464913 1.4181320 1.4331816 1.4527102 1.4612617 1.5302471 1.5638034 1.6028227 1.6379129 1.6573486 1.6696243 1.6948339 1.7178752 1.7446574 1.8029726 1.8220278 1.8570004 1.8717607 1.8897717 1.9213535 1.9497756 1.9892267 1.9968607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2469.444 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.18182 0.22222 1483 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141545 -6.5141408 -6.5141205 -6.5141202 -6.5119877 -6.5119822 -6.5116711 -6.5116665 -6.5045778 -6.5045610 -6.5045358 -6.5044837 -5.7618891 -5.7618864 -3.3041992 -3.3041962 -3.2771846 -3.2771838 -3.2564690 -3.2564678 -1.5135853 -1.5133852 -1.5101904 -1.5093775 -1.5067534 -1.5065367 -1.5063772 -1.5059237 -1.5034635 -1.5031659 -1.5027542 -1.5026732 -1.5023734 -1.5019942 -1.5018555 -1.5015174 -1.4991920 -1.4985283 -1.4971332 -1.4965182 -0.2497904 -0.1265223 -0.0667707 -0.0215017 0.2584142 0.2849411 0.3306641 0.4113840 0.4269916 0.4485147 0.4594591 0.4876234 0.4961189 0.5055820 0.5201179 0.5243509 0.5481395 0.5612075 0.6446449 0.6973233 0.7351803 0.7496027 0.7658258 0.8092886 0.8703740 0.9348814 1.0332056 1.0794967 1.1345055 1.1605143 1.2047938 1.2273563 1.2914459 1.3424151 1.4076948 1.4297474 1.4404719 1.4831170 1.5291540 1.5627641 1.6125236 1.6530039 1.6715270 1.6810081 1.6969809 1.7194677 1.7538813 1.8058299 1.8193164 1.8427795 1.8907667 1.9040403 1.9198169 1.9502183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.24444 1484 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141662 -6.5141464 -6.5141321 -6.5141286 -6.5119875 -6.5119801 -6.5116684 -6.5116657 -6.5045758 -6.5045564 -6.5045320 -6.5044842 -5.7618842 -5.7618816 -3.3042829 -3.3042799 -3.2771767 -3.2771758 -3.2564616 -3.2564604 -1.5131728 -1.5130314 -1.5103575 -1.5096007 -1.5068581 -1.5061854 -1.5058628 -1.5057678 -1.5036041 -1.5033284 -1.5029329 -1.5026181 -1.5025154 -1.5019647 -1.5016405 -1.5013363 -1.4991353 -1.4985023 -1.4970800 -1.4965203 -0.2390257 -0.1176515 -0.0571488 -0.0133627 0.2672609 0.2935495 0.3313172 0.3957173 0.4220653 0.4430237 0.4541049 0.4831049 0.4935538 0.5027184 0.5154118 0.5219915 0.5483300 0.5572187 0.6428170 0.6846329 0.7175018 0.7351231 0.7593929 0.8117449 0.8767129 0.9292246 1.0154475 1.0587035 1.1180793 1.1509501 1.2009678 1.2283531 1.2855377 1.3345884 1.3970620 1.4066730 1.4438214 1.4767764 1.5446679 1.5756468 1.5996953 1.6609533 1.6752138 1.6969065 1.7078531 1.7356936 1.7630393 1.7926669 1.8133893 1.8559376 1.8916027 1.9040639 1.9376690 1.9662550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.26667 1485 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141758 -6.5141560 -6.5141436 -6.5141416 -6.5119865 -6.5119796 -6.5116677 -6.5116650 -6.5045753 -6.5045537 -6.5045287 -6.5044846 -5.7618794 -5.7618769 -3.3043684 -3.3043648 -3.2771688 -3.2771679 -3.2564545 -3.2564533 -1.5128039 -1.5126791 -1.5105325 -1.5098391 -1.5070150 -1.5063495 -1.5052938 -1.5052129 -1.5037570 -1.5035045 -1.5031288 -1.5027578 -1.5025117 -1.5019473 -1.5013965 -1.5011296 -1.4990837 -1.4984835 -1.4970548 -1.4965226 -0.2273302 -0.1082551 -0.0467976 -0.0048471 0.2761982 0.3025275 0.3285639 0.3749809 0.4240860 0.4333425 0.4511468 0.4774689 0.4892661 0.4997748 0.5096245 0.5191577 0.5481662 0.5533062 0.6424496 0.6750233 0.7040676 0.7192878 0.7577975 0.8145330 0.8830661 0.9197386 0.9984846 1.0410160 1.1005323 1.1434977 1.1964886 1.2321761 1.2829758 1.3220470 1.3737180 1.4025379 1.4471982 1.4573240 1.5496981 1.5719378 1.6250893 1.6415083 1.6749859 1.7059962 1.7217437 1.7501504 1.7728922 1.7999601 1.8053579 1.8640451 1.8864019 1.9260116 1.9394160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.518 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.28889 1486 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141835 -6.5141643 -6.5141518 -6.5141496 -6.5119855 -6.5119820 -6.5116660 -6.5116652 -6.5045751 -6.5045520 -6.5045252 -6.5044853 -5.7618745 -5.7618723 -3.3044521 -3.3044481 -3.2771611 -3.2771603 -3.2564474 -3.2564467 -1.5124682 -1.5122982 -1.5106982 -1.5100889 -1.5071830 -1.5065338 -1.5047045 -1.5045816 -1.5038966 -1.5036624 -1.5033389 -1.5029516 -1.5024783 -1.5019091 -1.5011252 -1.5008723 -1.4990437 -1.4984653 -1.4970388 -1.4965395 -0.2147438 -0.0984898 -0.0358014 0.0038586 0.2841868 0.3115655 0.3205967 0.3581983 0.4201086 0.4276344 0.4495535 0.4700557 0.4821325 0.4983670 0.5039024 0.5156559 0.5464909 0.5509127 0.6430573 0.6676293 0.6953900 0.7073410 0.7559823 0.8172301 0.8872985 0.9078455 0.9830412 1.0276882 1.0831138 1.1383774 1.1911616 1.2371954 1.2811024 1.3082961 1.3496348 1.4065307 1.4310719 1.4556527 1.5401774 1.5662986 1.6195635 1.6604691 1.6714852 1.7093393 1.7174435 1.7526242 1.7795999 1.8056437 1.8369662 1.8643209 1.8822934 1.9422134 1.9692487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.31111 1487 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141778 -6.5141636 -6.5141569 -6.5119846 -6.5119809 -6.5116663 -6.5116648 -6.5045761 -6.5045502 -6.5045218 -6.5044849 -5.7618699 -5.7618678 -3.3045331 -3.3045290 -3.2771534 -3.2771528 -3.2564406 -3.2564402 -1.5121822 -1.5119785 -1.5107995 -1.5102943 -1.5073295 -1.5067500 -1.5043224 -1.5040847 -1.5039683 -1.5036893 -1.5035696 -1.5031265 -1.5024207 -1.5019114 -1.5008671 -1.5006176 -1.4989872 -1.4984699 -1.4970108 -1.4965293 -0.2013188 -0.0885762 -0.0242734 0.0125084 0.2866098 0.3107254 0.3210222 0.3463720 0.4060891 0.4305177 0.4484637 0.4610856 0.4734319 0.4978647 0.4989788 0.5118989 0.5430860 0.5503227 0.6442536 0.6618987 0.6912103 0.6997600 0.7530832 0.8191795 0.8819032 0.9016082 0.9691286 1.0194455 1.0669593 1.1359218 1.1838891 1.2427781 1.2737220 1.2984964 1.3309847 1.4100015 1.4136748 1.4585185 1.5258280 1.5647177 1.5991130 1.6495429 1.6807834 1.7178379 1.7271754 1.7428253 1.7749753 1.8302048 1.8474469 1.8708365 1.9035574 1.9551242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.33333 1488 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141995 -6.5141875 -6.5141721 -6.5141696 -6.5119857 -6.5119820 -6.5116663 -6.5116635 -6.5045766 -6.5045486 -6.5045198 -6.5044849 -5.7618654 -5.7618637 -3.3046092 -3.3046058 -3.2771463 -3.2771455 -3.2564342 -3.2564338 -1.5119505 -1.5117563 -1.5109143 -1.5105371 -1.5074800 -1.5069006 -1.5043560 -1.5041652 -1.5038156 -1.5036773 -1.5033575 -1.5030736 -1.5023851 -1.5018973 -1.5006086 -1.5003698 -1.4989366 -1.4984595 -1.4969795 -1.4965646 -0.1871264 -0.0788279 -0.0123701 0.0207934 0.2754379 0.3109248 0.3286246 0.3372224 0.3921974 0.4309963 0.4476582 0.4530882 0.4648152 0.4943006 0.4979641 0.5085795 0.5393693 0.5501176 0.6457713 0.6578068 0.6903809 0.6961424 0.7490537 0.8189612 0.8676292 0.9016240 0.9572060 1.0162540 1.0532439 1.1357227 1.1742540 1.2485426 1.2570407 1.2926512 1.3215026 1.3946280 1.4184835 1.4593357 1.5167301 1.5549326 1.5854212 1.6338461 1.6680808 1.7113141 1.7311776 1.7573318 1.7871342 1.8221088 1.8567490 1.8957463 1.9325450 1.9766106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.35556 1489 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142076 -6.5141957 -6.5141830 -6.5141782 -6.5119862 -6.5119831 -6.5116663 -6.5116632 -6.5045766 -6.5045461 -6.5045174 -6.5044857 -5.7618613 -5.7618598 -3.3046789 -3.3046768 -3.2771396 -3.2771389 -3.2564283 -3.2564276 -1.5118160 -1.5115620 -1.5109984 -1.5106571 -1.5075998 -1.5071174 -1.5044809 -1.5042960 -1.5039829 -1.5037648 -1.5028300 -1.5027526 -1.5023216 -1.5018809 -1.5003540 -1.5001110 -1.4988805 -1.4984466 -1.4969504 -1.4966192 -0.1722576 -0.0696901 -0.0003054 0.0283575 0.2590922 0.3118920 0.3255205 0.3396823 0.3801977 0.4249392 0.4468421 0.4501873 0.4584520 0.4906034 0.4968891 0.5064145 0.5359013 0.5498694 0.6474356 0.6553191 0.6904210 0.6969682 0.7442622 0.8141106 0.8544751 0.8999739 0.9482817 1.0174900 1.0432996 1.1352553 1.1648030 1.2354299 1.2532442 1.2855298 1.3212412 1.3836611 1.4205751 1.4607202 1.5134438 1.5374724 1.5759379 1.6195886 1.6546660 1.6930709 1.7376376 1.7523205 1.8107719 1.8219289 1.8648408 1.9154618 1.9615030 1.9953293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.18182 0.37778 1490 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142117 -6.5142024 -6.5141892 -6.5141850 -6.5119878 -6.5119843 -6.5116662 -6.5116636 -6.5045767 -6.5045453 -6.5045183 -6.5044863 -5.7618576 -5.7618564 -3.3047418 -3.3047405 -3.2771343 -3.2771336 -3.2564232 -3.2564229 -1.5118236 -1.5114457 -1.5110100 -1.5106686 -1.5077083 -1.5072670 -1.5046140 -1.5044196 -1.5041685 -1.5039036 -1.5024449 -1.5023585 -1.5021383 -1.5018513 -1.5001139 -1.4998661 -1.4988274 -1.4984581 -1.4969804 -1.4966682 -0.1568371 -0.0617889 0.0116178 0.0348678 0.2440047 0.3030050 0.3221731 0.3462965 0.3718546 0.4157815 0.4416399 0.4535247 0.4563990 0.4872744 0.4948443 0.5051997 0.5331254 0.5494631 0.6491080 0.6541628 0.6901360 0.7016781 0.7393177 0.8034010 0.8450910 0.8954696 0.9429492 1.0221819 1.0381783 1.1291166 1.1613157 1.2133740 1.2499667 1.2834695 1.3242595 1.3770672 1.4203063 1.4651369 1.5079150 1.5237551 1.5656406 1.6043944 1.6469484 1.6763827 1.7261780 1.7607682 1.7988493 1.8400094 1.8886482 1.9232289 1.9886382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2196.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.18182 0.40000 1491 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142190 -6.5142040 -6.5141961 -6.5141921 -6.5119862 -6.5119819 -6.5116641 -6.5116625 -6.5045749 -6.5045421 -6.5045158 -6.5044846 -5.7618546 -5.7618534 -3.3047969 -3.3047945 -3.2771292 -3.2771282 -3.2564182 -3.2564175 -1.5118453 -1.5114506 -1.5109358 -1.5105699 -1.5077788 -1.5074097 -1.5047014 -1.5045254 -1.5042723 -1.5040111 -1.5023389 -1.5020410 -1.5018640 -1.5017207 -1.4998471 -1.4996534 -1.4987566 -1.4984425 -1.4969214 -1.4966794 -0.1410342 -0.0559507 0.0229590 0.0401635 0.2320521 0.2894104 0.3178904 0.3484424 0.3697378 0.4089971 0.4358332 0.4560327 0.4587398 0.4840834 0.4925138 0.5038299 0.5315821 0.5488455 0.6507039 0.6539165 0.6900169 0.7083237 0.7349093 0.7895476 0.8373531 0.8889239 0.9413545 1.0290696 1.0379446 1.1178899 1.1619554 1.1942964 1.2373808 1.2903416 1.3240260 1.3755238 1.4224067 1.4662646 1.4994348 1.5154628 1.5590717 1.5875249 1.6393808 1.6677498 1.7088121 1.7732110 1.7861216 1.8486743 1.9029283 1.9419560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.18182 0.42222 1492 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142151 -6.5142017 -6.5141963 -6.5119843 -6.5119800 -6.5116645 -6.5116608 -6.5045703 -6.5045440 -6.5045129 -6.5044819 -5.7618519 -5.7618509 -3.3048418 -3.3048396 -3.2771249 -3.2771238 -3.2564141 -3.2564133 -1.5119013 -1.5115563 -1.5108167 -1.5104674 -1.5077849 -1.5075554 -1.5047424 -1.5046291 -1.5043684 -1.5041269 -1.5022822 -1.5019168 -1.5015735 -1.5014383 -1.4996402 -1.4994988 -1.4987282 -1.4984561 -1.4968630 -1.4966507 -0.1250810 -0.0531340 0.0330383 0.0444654 0.2238247 0.2757375 0.3114828 0.3425598 0.3747061 0.4064206 0.4312187 0.4574784 0.4625981 0.4809234 0.4904184 0.5016648 0.5315548 0.5479813 0.6521209 0.6542073 0.6900644 0.7154759 0.7317534 0.7758362 0.8295091 0.8810660 0.9435263 1.0354281 1.0423414 1.1078266 1.1539946 1.1853716 1.2241153 1.2993765 1.3182125 1.3812309 1.4277365 1.4559321 1.5003573 1.5054589 1.5533668 1.5776829 1.6241866 1.6716313 1.6901004 1.7707096 1.7882195 1.8550483 1.9026780 1.9664722 1.9900363 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.44444 1493 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142250 -6.5142223 -6.5142026 -6.5142000 -6.5119843 -6.5119796 -6.5116651 -6.5116603 -6.5045704 -6.5045438 -6.5045115 -6.5044821 -5.7618498 -5.7618490 -3.3048765 -3.3048743 -3.2771219 -3.2771205 -3.2564111 -3.2564104 -1.5119165 -1.5116415 -1.5107320 -1.5103921 -1.5078402 -1.5076504 -1.5048281 -1.5046653 -1.5044389 -1.5042402 -1.5022506 -1.5018776 -1.5013421 -1.5012316 -1.4994870 -1.4993932 -1.4986758 -1.4984798 -1.4968308 -1.4966726 -0.1093010 -0.0541574 0.0407335 0.0485216 0.2190726 0.2638123 0.3054292 0.3327389 0.3821169 0.4060374 0.4288249 0.4590863 0.4650395 0.4781644 0.4887976 0.4990154 0.5327596 0.5468719 0.6532863 0.6547020 0.6902332 0.7206275 0.7315382 0.7641408 0.8219745 0.8728663 0.9486650 1.0365634 1.0520562 1.1036604 1.1366745 1.1796017 1.2198966 1.2964411 1.3203808 1.3926767 1.4277033 1.4488357 1.4848114 1.5156367 1.5386754 1.5834570 1.6059850 1.6708135 1.6818790 1.7559340 1.8020942 1.8575127 1.9027007 1.9713693 1.9870305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.46667 1494 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142254 -6.5142051 -6.5142015 -6.5119836 -6.5119791 -6.5116653 -6.5116602 -6.5045702 -6.5045437 -6.5045122 -6.5044819 -5.7618483 -5.7618478 -3.3048995 -3.3048981 -3.2771196 -3.2771185 -3.2564092 -3.2564086 -1.5119338 -1.5116973 -1.5106558 -1.5103517 -1.5078343 -1.5077094 -1.5048726 -1.5047259 -1.5044854 -1.5043096 -1.5022257 -1.5018614 -1.5011767 -1.5010847 -1.4993793 -1.4993206 -1.4986325 -1.4984909 -1.4968047 -1.4967294 -0.0941445 -0.0593258 0.0450863 0.0527473 0.2168984 0.2549305 0.3016796 0.3230178 0.3894218 0.4046344 0.4291972 0.4605626 0.4649189 0.4768219 0.4877576 0.4966317 0.5345005 0.5456310 0.6541239 0.6551563 0.6905418 0.7210728 0.7361450 0.7551619 0.8159747 0.8658945 0.9548370 1.0331268 1.0648883 1.1055868 1.1190553 1.1678506 1.2270058 1.2826860 1.3313503 1.4068258 1.4159718 1.4522470 1.4726943 1.5147516 1.5357882 1.5872249 1.5955791 1.6530185 1.6938540 1.7409355 1.8161663 1.8532316 1.9081799 1.9564153 1.9959497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 551.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.18182 0.48889 1495 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142275 -6.5142079 -6.5142051 -6.5119802 -6.5119782 -6.5116659 -6.5116617 -6.5045696 -6.5045433 -6.5045130 -6.5044833 -5.7618475 -5.7618474 -3.3049112 -3.3049109 -3.2771184 -3.2771176 -3.2564082 -3.2564079 -1.5118850 -1.5116898 -1.5106184 -1.5103302 -1.5078657 -1.5077625 -1.5048847 -1.5047593 -1.5045243 -1.5043769 -1.5022110 -1.5018788 -1.5010945 -1.5010001 -1.4993162 -1.4992925 -1.4986468 -1.4985109 -1.4967825 -1.4967338 -0.0802473 -0.0682445 0.0468909 0.0555556 0.2161925 0.2501514 0.3005986 0.3165280 0.3958298 0.4010987 0.4306972 0.4617374 0.4632025 0.4767459 0.4872963 0.4952126 0.5358667 0.5446526 0.6545648 0.6554125 0.6908370 0.7200718 0.7422179 0.7483532 0.8126426 0.8618434 0.9592468 1.0293348 1.0794582 1.0972345 1.1155487 1.1574095 1.2367130 1.2702425 1.3399198 1.4047475 1.4242381 1.4412276 1.4798316 1.4985640 1.5503115 1.5696957 1.6072889 1.6384762 1.7059098 1.7274925 1.8293555 1.8440062 1.9166489 1.9434317 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.00000 1496 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140885 -6.5140556 -6.5140513 -6.5119998 -6.5119849 -6.5116774 -6.5116686 -6.5045830 -6.5045783 -6.5045568 -6.5044809 -5.7619178 -5.7619142 -3.3036993 -3.3036929 -3.2772320 -3.2772305 -3.2565121 -3.2565090 -1.5163632 -1.5158857 -1.5103071 -1.5101193 -1.5088280 -1.5080066 -1.5055356 -1.5049105 -1.5036672 -1.5031351 -1.5028953 -1.5021449 -1.5019163 -1.5017703 -1.5013391 -1.5011252 -1.4993785 -1.4988301 -1.4972537 -1.4965607 -0.2974279 -0.1819425 -0.1138583 -0.0624564 0.2143098 0.2446807 0.3220518 0.3894372 0.4574214 0.4943023 0.5023098 0.5037102 0.5052163 0.5163431 0.5271910 0.5370223 0.5494673 0.5590325 0.7461691 0.7644693 0.7891084 0.7969103 0.9129769 0.9231890 0.9972543 1.0304134 1.0631104 1.1349148 1.1633003 1.1687570 1.2249668 1.2897616 1.3348972 1.3818273 1.4104239 1.4137504 1.4308136 1.4568944 1.4954433 1.5430084 1.5487802 1.5632917 1.6171443 1.6380281 1.6588957 1.6855170 1.7041718 1.7590141 1.7800422 1.8363652 1.8379994 1.8700070 1.8987942 1.8993429 1.9618856 1.9930612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.02222 1497 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140924 -6.5140564 -6.5140516 -6.5120006 -6.5119848 -6.5116781 -6.5116688 -6.5045852 -6.5045779 -6.5045564 -6.5044814 -5.7619175 -5.7619139 -3.3037057 -3.3036989 -3.2772314 -3.2772301 -3.2565118 -3.2565088 -1.5163164 -1.5158724 -1.5102607 -1.5100545 -1.5088335 -1.5080249 -1.5055182 -1.5049357 -1.5036651 -1.5031233 -1.5028920 -1.5021404 -1.5019683 -1.5017961 -1.5013473 -1.5011577 -1.4993909 -1.4988234 -1.4972577 -1.4965590 -0.2969018 -0.1814658 -0.1133760 -0.0620169 0.2147938 0.2451643 0.3223963 0.3896588 0.4572226 0.4944849 0.5000999 0.5037312 0.5068105 0.5160783 0.5273995 0.5368778 0.5494987 0.5591502 0.7459355 0.7643002 0.7850620 0.7972722 0.9089269 0.9220170 0.9894016 1.0240919 1.0648744 1.1406159 1.1652429 1.1708344 1.2299792 1.2925218 1.3379714 1.3738844 1.3972189 1.4127433 1.4280902 1.4742532 1.4955257 1.5335915 1.5452264 1.5693945 1.6219132 1.6433216 1.6626543 1.6910418 1.7048117 1.7495312 1.7749853 1.8276834 1.8542567 1.8702103 1.8775441 1.9213158 1.9603545 1.9993298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.04444 1498 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140925 -6.5140607 -6.5140555 -6.5119972 -6.5119829 -6.5116769 -6.5116702 -6.5045848 -6.5045752 -6.5045557 -6.5044824 -5.7619164 -5.7619130 -3.3037233 -3.3037167 -3.2772294 -3.2772284 -3.2565103 -3.2565072 -1.5162301 -1.5157570 -1.5101073 -1.5099684 -1.5088847 -1.5080453 -1.5055788 -1.5049846 -1.5036353 -1.5030640 -1.5028673 -1.5021247 -1.5019991 -1.5018810 -1.5013599 -1.5011972 -1.4993983 -1.4987932 -1.4972352 -1.4965344 -0.2953241 -0.1800365 -0.1119302 -0.0607000 0.2162431 0.2466123 0.3234198 0.3903188 0.4566465 0.4943712 0.4977115 0.5025833 0.5091499 0.5154338 0.5279820 0.5363271 0.5495056 0.5595658 0.7446552 0.7626749 0.7758614 0.7981017 0.8951346 0.9215363 0.9693244 1.0072316 1.0682491 1.1534241 1.1727262 1.1753254 1.2445482 1.2980722 1.3457531 1.3521888 1.3723097 1.4122770 1.4372024 1.4790616 1.4996486 1.5227937 1.5386711 1.5903255 1.6313667 1.6472170 1.6687785 1.7017728 1.7139781 1.7343062 1.7621935 1.8248044 1.8442220 1.8702611 1.8904423 1.9309460 1.9644029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.06667 1499 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140974 -6.5140636 -6.5140619 -6.5119968 -6.5119860 -6.5116757 -6.5116696 -6.5045842 -6.5045745 -6.5045552 -6.5044823 -5.7619148 -5.7619114 -3.3037526 -3.3037455 -3.2772266 -3.2772257 -3.2565079 -3.2565047 -1.5160777 -1.5155963 -1.5098931 -1.5097887 -1.5089863 -1.5081503 -1.5056458 -1.5050360 -1.5035817 -1.5030123 -1.5028609 -1.5021084 -1.5020532 -1.5019674 -1.5014373 -1.5012475 -1.4993856 -1.4987637 -1.4972556 -1.4965330 -0.2926966 -0.1776595 -0.1095242 -0.0585127 0.2186481 0.2490165 0.3250883 0.3913980 0.4557456 0.4918354 0.4979686 0.5006497 0.5106218 0.5149748 0.5288021 0.5350379 0.5492814 0.5603892 0.7385627 0.7565554 0.7708236 0.7990843 0.8742816 0.9221734 0.9424771 0.9835702 1.0712004 1.1618048 1.1788479 1.1934001 1.2644964 1.3000619 1.3226656 1.3430496 1.3685776 1.4100012 1.4560630 1.4626155 1.4985047 1.5046466 1.5651132 1.6138321 1.6346222 1.6468895 1.6688776 1.7066232 1.7188779 1.7373299 1.7626879 1.8082841 1.8419362 1.8702485 1.8979352 1.9461136 1.9674148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.08889 1500 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141162 -6.5141012 -6.5140693 -6.5140680 -6.5119959 -6.5119876 -6.5116753 -6.5116681 -6.5045829 -6.5045732 -6.5045533 -6.5044822 -5.7619125 -5.7619092 -3.3037921 -3.3037856 -3.2772226 -3.2772218 -3.2565043 -3.2565014 -1.5158413 -1.5153787 -1.5096109 -1.5095058 -1.5090976 -1.5082656 -1.5057098 -1.5051326 -1.5034989 -1.5029599 -1.5028488 -1.5021241 -1.5020852 -1.5020540 -1.5015381 -1.5013309 -1.4993614 -1.4987423 -1.4972392 -1.4965352 -0.2890223 -0.1743426 -0.1061642 -0.0554652 0.2219940 0.2523616 0.3273418 0.3928691 0.4545830 0.4881485 0.4979812 0.4995288 0.5103001 0.5155221 0.5296573 0.5325325 0.5487507 0.5616278 0.7226206 0.7531741 0.7703012 0.7994158 0.8509564 0.9119058 0.9232306 0.9566479 1.0731390 1.1657410 1.1803567 1.2213737 1.2753804 1.2866018 1.3118127 1.3263698 1.3847106 1.4085139 1.4456931 1.4730077 1.4885131 1.5097101 1.5909320 1.6116162 1.6436249 1.6489118 1.6725029 1.7040092 1.7095135 1.7532710 1.7825138 1.7960767 1.8476877 1.8693453 1.8945519 1.9526109 1.9781869 1.9960430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.11111 1501 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141187 -6.5141081 -6.5140771 -6.5140728 -6.5119932 -6.5119876 -6.5116740 -6.5116674 -6.5045817 -6.5045711 -6.5045512 -6.5044826 -5.7619096 -5.7619064 -3.3038410 -3.3038355 -3.2772178 -3.2772171 -3.2565000 -3.2564972 -1.5155463 -1.5151119 -1.5093220 -1.5092325 -1.5090921 -1.5083908 -1.5058075 -1.5052256 -1.5034011 -1.5028924 -1.5028413 -1.5022203 -1.5021172 -1.5020434 -1.5016472 -1.5014283 -1.4993265 -1.4987179 -1.4972232 -1.4965393 -0.2843059 -0.1700975 -0.1018592 -0.0515734 0.2262567 0.2566246 0.3300868 0.3946952 0.4532142 0.4841299 0.4945156 0.5012586 0.5088754 0.5160305 0.5282664 0.5306317 0.5480781 0.5630842 0.7029239 0.7526692 0.7693302 0.7968134 0.8308623 0.8808175 0.9171646 0.9349891 1.0738183 1.1674950 1.1790953 1.2345991 1.2594532 1.2839593 1.3105194 1.3257937 1.3883480 1.4149073 1.4379705 1.4755916 1.4987613 1.5260754 1.5915272 1.5986516 1.6451959 1.6653562 1.6824317 1.7004060 1.7095596 1.7595836 1.7840041 1.8157271 1.8639022 1.8683374 1.8970510 1.9334467 1.9789208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.13333 1502 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141149 -6.5140834 -6.5140807 -6.5119907 -6.5119842 -6.5116720 -6.5116643 -6.5045810 -6.5045666 -6.5045465 -6.5044822 -5.7619062 -5.7619031 -3.3038995 -3.3038941 -3.2772120 -3.2772113 -3.2564948 -3.2564920 -1.5152212 -1.5147843 -1.5094193 -1.5088325 -1.5086930 -1.5085112 -1.5059204 -1.5053488 -1.5032679 -1.5028735 -1.5027505 -1.5023387 -1.5022279 -1.5020015 -1.5017076 -1.5015303 -1.4992730 -1.4986503 -1.4971982 -1.4965413 -0.2785540 -0.1649405 -0.0966216 -0.0468602 0.2314051 0.2617747 0.3331816 0.3968346 0.4516540 0.4797927 0.4898025 0.5023707 0.5074318 0.5137872 0.5245351 0.5309111 0.5474807 0.5644350 0.6844008 0.7528026 0.7624473 0.7905622 0.8200561 0.8503731 0.8928005 0.9324532 1.0727517 1.1630286 1.1770351 1.2179970 1.2381329 1.2946709 1.3219764 1.3225050 1.3833557 1.4244212 1.4442433 1.4828813 1.5078433 1.5453905 1.5765418 1.5940529 1.6394943 1.6730307 1.6966402 1.6987041 1.7289261 1.7545634 1.7857437 1.8426158 1.8640388 1.8909982 1.9041200 1.9221155 1.9606635 1.9924412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.15556 1503 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141244 -6.5141211 -6.5140924 -6.5140883 -6.5119907 -6.5119860 -6.5116713 -6.5116648 -6.5045806 -6.5045648 -6.5045456 -6.5044835 -5.7619024 -5.7618994 -3.3039659 -3.3039612 -3.2772060 -3.2772053 -3.2564892 -3.2564870 -1.5148179 -1.5144749 -1.5096011 -1.5087995 -1.5082749 -1.5081883 -1.5060387 -1.5054675 -1.5032119 -1.5028963 -1.5026977 -1.5024628 -1.5022599 -1.5020100 -1.5018172 -1.5016381 -1.4992456 -1.4986106 -1.4972037 -1.4965521 -0.2717748 -0.1588947 -0.0904682 -0.0413581 0.2373932 0.2677698 0.3364172 0.3992445 0.4498301 0.4747293 0.4827847 0.5012763 0.5056917 0.5087519 0.5235945 0.5304909 0.5470656 0.5653316 0.6691662 0.7445200 0.7539815 0.7877285 0.8108838 0.8250864 0.8681986 0.9341857 1.0690255 1.1479454 1.1767955 1.1942872 1.2237982 1.2807090 1.3136380 1.3598768 1.3742263 1.4396483 1.4542543 1.4749187 1.5257444 1.5479518 1.5760395 1.5984274 1.6314214 1.6809700 1.7018754 1.7023517 1.7372618 1.7631668 1.7973231 1.8576089 1.8635692 1.8928754 1.9194442 1.9346760 1.9546372 1.9800330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.17778 1504 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141341 -6.5141045 -6.5140984 -6.5119905 -6.5119864 -6.5116731 -6.5116660 -6.5045806 -6.5045650 -6.5045436 -6.5044857 -5.7618982 -5.7618955 -3.3040394 -3.3040360 -3.2771994 -3.2771985 -3.2564831 -3.2564815 -1.5144466 -1.5141351 -1.5098117 -1.5090046 -1.5077744 -1.5076942 -1.5062368 -1.5056569 -1.5032517 -1.5028840 -1.5027948 -1.5025448 -1.5022439 -1.5021620 -1.5019136 -1.5016919 -1.4992342 -1.4986129 -1.4971905 -1.4965452 -0.2639799 -0.1519904 -0.0834210 -0.0351096 0.2441585 0.2745549 0.3394843 0.4018779 0.4473992 0.4663495 0.4738561 0.4965195 0.5015903 0.5084371 0.5236968 0.5289414 0.5468877 0.5654774 0.6579451 0.7241097 0.7541276 0.7801203 0.7974491 0.8080352 0.8541200 0.9361253 1.0614299 1.1267213 1.1680006 1.1801907 1.2118362 1.2667651 1.3015549 1.3640063 1.4066032 1.4391699 1.4584951 1.4647912 1.5322646 1.5548269 1.5781682 1.6134091 1.6356752 1.6860106 1.7020269 1.7102633 1.7299711 1.7891238 1.8099348 1.8544759 1.8658977 1.8914126 1.9206197 1.9518333 1.9780944 1.9832940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.20000 1505 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141463 -6.5141374 -6.5141178 -6.5141110 -6.5119899 -6.5119878 -6.5116721 -6.5116649 -6.5045806 -6.5045608 -6.5045411 -6.5044868 -5.7618937 -5.7618911 -3.3041174 -3.3041148 -3.2771926 -3.2771912 -3.2564760 -3.2564749 -1.5140100 -1.5137689 -1.5100048 -1.5092359 -1.5072555 -1.5071381 -1.5063827 -1.5058101 -1.5033613 -1.5029640 -1.5028395 -1.5026114 -1.5022693 -1.5021036 -1.5019207 -1.5016580 -1.4991981 -1.4985632 -1.4971695 -1.4965532 -0.2551838 -0.1442679 -0.0755093 -0.0281721 0.2516135 0.2820565 0.3419213 0.4046435 0.4418417 0.4525812 0.4671232 0.4910288 0.4989315 0.5081660 0.5230920 0.5263576 0.5469618 0.5646963 0.6505089 0.7051390 0.7539562 0.7579930 0.7855466 0.7994653 0.8523133 0.9373178 1.0492670 1.1031773 1.1501367 1.1760456 1.1991748 1.2579280 1.2902014 1.3616303 1.4200857 1.4436351 1.4481707 1.4684920 1.5267347 1.5622595 1.5912645 1.6271769 1.6553888 1.6817009 1.7021373 1.7120685 1.7494982 1.7924443 1.8185917 1.8482028 1.8712995 1.9034324 1.9146291 1.9628936 1.9938688 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.22222 1506 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141431 -6.5141207 -6.5141203 -6.5119888 -6.5119859 -6.5116716 -6.5116667 -6.5045792 -6.5045582 -6.5045382 -6.5044872 -5.7618890 -5.7618865 -3.3041990 -3.3041966 -3.2771850 -3.2771839 -3.2564692 -3.2564679 -1.5135856 -1.5134048 -1.5101724 -1.5094336 -1.5067599 -1.5065492 -1.5063806 -1.5059497 -1.5034912 -1.5031337 -1.5028392 -1.5026226 -1.5024187 -1.5019825 -1.5018355 -1.5015464 -1.4991661 -1.4985423 -1.4971262 -1.4965516 -0.2454055 -0.1357824 -0.0667711 -0.0206237 0.2596215 0.2901755 0.3430213 0.4069042 0.4256697 0.4448686 0.4612083 0.4862974 0.4965607 0.5065142 0.5195985 0.5244013 0.5472290 0.5630294 0.6461183 0.6896591 0.7359317 0.7512952 0.7648982 0.8037847 0.8560826 0.9368492 1.0333993 1.0796166 1.1336863 1.1672267 1.1897313 1.2522146 1.2844473 1.3585906 1.3941351 1.4317956 1.4647252 1.4730755 1.5312862 1.5647522 1.6016554 1.6463442 1.6595103 1.6875650 1.7155287 1.7204109 1.7598279 1.7984552 1.8083261 1.8389199 1.8946696 1.9085515 1.9250178 1.9639499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.24444 1507 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141643 -6.5141491 -6.5141335 -6.5141313 -6.5119878 -6.5119823 -6.5116692 -6.5116654 -6.5045786 -6.5045535 -6.5045348 -6.5044874 -5.7618841 -5.7618818 -3.3042836 -3.3042805 -3.2771767 -3.2771757 -3.2564619 -3.2564606 -1.5131895 -1.5130178 -1.5103218 -1.5096450 -1.5068143 -1.5062490 -1.5059016 -1.5057961 -1.5036410 -1.5032924 -1.5030304 -1.5026026 -1.5025607 -1.5019705 -1.5016327 -1.5013467 -1.4991137 -1.4985021 -1.4970871 -1.4965413 -0.2346701 -0.1266082 -0.0572574 -0.0125697 0.2679450 0.2987686 0.3416803 0.3996465 0.4148044 0.4384791 0.4561959 0.4816691 0.4942144 0.5030324 0.5139923 0.5224990 0.5475510 0.5607428 0.6439588 0.6781605 0.7172153 0.7373233 0.7568655 0.8092942 0.8618204 0.9335653 1.0160530 1.0577516 1.1161053 1.1562614 1.1840337 1.2481715 1.2847178 1.3510845 1.3669241 1.4219009 1.4549772 1.4750685 1.5480763 1.5804661 1.5939365 1.6441678 1.6869946 1.6874923 1.7277936 1.7516243 1.7594921 1.7817458 1.8037342 1.8574270 1.9008782 1.9077762 1.9490133 1.9729506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.26667 1508 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141565 -6.5141445 -6.5141418 -6.5119877 -6.5119815 -6.5116677 -6.5116661 -6.5045779 -6.5045500 -6.5045321 -6.5044884 -5.7618793 -5.7618771 -3.3043683 -3.3043653 -3.2771689 -3.2771680 -3.2564548 -3.2564535 -1.5128045 -1.5126859 -1.5105017 -1.5098800 -1.5069918 -1.5063921 -1.5053157 -1.5052181 -1.5037989 -1.5034990 -1.5032421 -1.5027815 -1.5024972 -1.5019425 -1.5013867 -1.5011403 -1.4990667 -1.4984892 -1.4970578 -1.4965501 -0.2230097 -0.1168471 -0.0470347 -0.0041523 0.2760970 0.3076056 0.3363186 0.3810043 0.4160895 0.4302674 0.4528812 0.4764192 0.4908765 0.4985558 0.5080407 0.5196380 0.5477984 0.5581577 0.6433423 0.6701844 0.7027184 0.7206574 0.7545543 0.8151516 0.8680189 0.9263468 0.9995870 1.0388541 1.0966372 1.1469725 1.1800234 1.2459582 1.2874103 1.3380572 1.3414398 1.4183649 1.4332584 1.4792869 1.5502417 1.5747322 1.6233814 1.6304209 1.6848447 1.7197279 1.7374472 1.7479167 1.7646331 1.7883377 1.8099621 1.8711033 1.9018398 1.9232771 1.9501478 1.9986392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.28889 1509 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141833 -6.5141657 -6.5141524 -6.5141499 -6.5119864 -6.5119812 -6.5116671 -6.5116656 -6.5045748 -6.5045470 -6.5045277 -6.5044884 -5.7618745 -5.7618724 -3.3044522 -3.3044483 -3.2771610 -3.2771603 -3.2564475 -3.2564466 -1.5124642 -1.5123309 -1.5106720 -1.5101389 -1.5071551 -1.5065774 -1.5047134 -1.5045861 -1.5039423 -1.5036391 -1.5034259 -1.5029778 -1.5024188 -1.5018786 -1.5011195 -1.5008908 -1.4990117 -1.4984704 -1.4970156 -1.4965809 -0.2104655 -0.1066404 -0.0361922 0.0044400 0.2827592 0.3159763 0.3266210 0.3649868 0.4121959 0.4264286 0.4509790 0.4699531 0.4842075 0.4959472 0.5025070 0.5159105 0.5478722 0.5554426 0.6437550 0.6646368 0.6930568 0.7077550 0.7521059 0.8206846 0.8734708 0.9152131 0.9852741 1.0239123 1.0767776 1.1401288 1.1768438 1.2444084 1.2857524 1.3208187 1.3249900 1.4095518 1.4208497 1.4815607 1.5422796 1.5694568 1.6089034 1.6630108 1.6845690 1.7187678 1.7342930 1.7497870 1.7781239 1.7971084 1.8462274 1.8700243 1.8966390 1.9482778 1.9656354 1.9997799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.31111 1510 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141758 -6.5141610 -6.5141562 -6.5119839 -6.5119827 -6.5116669 -6.5116646 -6.5045753 -6.5045458 -6.5045246 -6.5044880 -5.7618698 -5.7618679 -3.3045330 -3.3045287 -3.2771534 -3.2771527 -3.2564406 -3.2564400 -1.5121667 -1.5119755 -1.5108112 -1.5103334 -1.5072841 -1.5067643 -1.5043493 -1.5040521 -1.5040006 -1.5036776 -1.5035947 -1.5031228 -1.5023573 -1.5018341 -1.5008527 -1.5006286 -1.4990243 -1.4984541 -1.4970006 -1.4965761 -0.1970924 -0.0961871 -0.0248495 0.0129571 0.2835712 0.3146947 0.3263258 0.3519825 0.4010961 0.4290080 0.4499311 0.4622235 0.4752514 0.4951589 0.4977255 0.5118065 0.5475943 0.5527118 0.6448046 0.6604312 0.6886445 0.6989461 0.7489401 0.8247615 0.8762759 0.9028140 0.9728913 1.0137522 1.0581220 1.1363257 1.1730690 1.2404688 1.2736477 1.3040129 1.3229649 1.3904297 1.4227494 1.4801975 1.5356189 1.5602295 1.5987425 1.6639877 1.6803878 1.7223495 1.7396099 1.7556505 1.7760146 1.8380987 1.8472945 1.8809816 1.9075794 1.9574038 1.9942970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.33333 1511 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141870 -6.5141753 -6.5141683 -6.5119848 -6.5119822 -6.5116663 -6.5116640 -6.5045754 -6.5045438 -6.5045223 -6.5044880 -5.7618653 -5.7618638 -3.3046085 -3.3046064 -3.2771462 -3.2771455 -3.2564340 -3.2564335 -1.5119474 -1.5117291 -1.5109130 -1.5105723 -1.5074550 -1.5069272 -1.5043715 -1.5041315 -1.5038593 -1.5037044 -1.5033613 -1.5031131 -1.5023021 -1.5018372 -1.5005981 -1.5003860 -1.4989678 -1.4984507 -1.4969628 -1.4965953 -0.1829641 -0.0857704 -0.0131715 0.0210828 0.2730882 0.3121204 0.3330830 0.3409923 0.3897285 0.4306797 0.4494487 0.4547526 0.4665393 0.4936553 0.4948792 0.5080416 0.5464676 0.5504265 0.6462100 0.6572469 0.6888439 0.6936557 0.7450866 0.8252992 0.8732783 0.8945122 0.9620825 1.0087826 1.0419756 1.1358896 1.1669480 1.2285501 1.2620097 1.2890539 1.3279967 1.3768984 1.4224277 1.4772188 1.5345845 1.5432420 1.5959661 1.6523395 1.6613161 1.7144809 1.7537385 1.7682357 1.7928302 1.8347895 1.8653396 1.8899314 1.9352224 1.9761123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.35556 1512 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142080 -6.5141980 -6.5141819 -6.5141808 -6.5119873 -6.5119843 -6.5116673 -6.5116651 -6.5045773 -6.5045430 -6.5045241 -6.5044885 -5.7618613 -5.7618599 -3.3046798 -3.3046770 -3.2771399 -3.2771397 -3.2564285 -3.2564281 -1.5118438 -1.5115307 -1.5110397 -1.5106945 -1.5075837 -1.5071412 -1.5045079 -1.5043114 -1.5040526 -1.5038081 -1.5028306 -1.5027733 -1.5022367 -1.5018390 -1.5003499 -1.5001363 -1.4989337 -1.4984749 -1.4970078 -1.4966420 -0.1681766 -0.0757993 -0.0013843 0.0284518 0.2573258 0.3078518 0.3316542 0.3410916 0.3805354 0.4271769 0.4479820 0.4515754 0.4607390 0.4902439 0.4941236 0.5053619 0.5440159 0.5491492 0.6478097 0.6552415 0.6890434 0.6943880 0.7408058 0.8197064 0.8662143 0.8908030 0.9536077 1.0087206 1.0296081 1.1382618 1.1575100 1.2091170 1.2529485 1.2793875 1.3317147 1.3722224 1.4181357 1.4764111 1.5236942 1.5371365 1.5938079 1.6315455 1.6516904 1.7023572 1.7518352 1.7780305 1.8182385 1.8288533 1.8726958 1.9107599 1.9588801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 560.565 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.37778 1513 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142098 -6.5142011 -6.5141880 -6.5141841 -6.5119843 -6.5119820 -6.5116649 -6.5116629 -6.5045749 -6.5045399 -6.5045216 -6.5044842 -5.7618576 -5.7618564 -3.3047414 -3.3047402 -3.2771339 -3.2771335 -3.2564227 -3.2564222 -1.5118109 -1.5113544 -1.5110617 -1.5106528 -1.5076638 -1.5072730 -1.5045954 -1.5044023 -1.5041865 -1.5039075 -1.5024339 -1.5023504 -1.5020696 -1.5017816 -1.5000781 -1.4998683 -1.4988757 -1.4984581 -1.4969242 -1.4966157 -0.1528609 -0.0668571 0.0101949 0.0347172 0.2421381 0.2958244 0.3285118 0.3451698 0.3750859 0.4201749 0.4432333 0.4525743 0.4606638 0.4871834 0.4926209 0.5039802 0.5410119 0.5483439 0.6494541 0.6543771 0.6874822 0.7010907 0.7364829 0.8082062 0.8589616 0.8871782 0.9487867 1.0125133 1.0223920 1.1407499 1.1457771 1.1893891 1.2381783 1.2792996 1.3298976 1.3769676 1.4132523 1.4738269 1.5111396 1.5363769 1.5912719 1.6080376 1.6502293 1.6892853 1.7438876 1.7896416 1.8063747 1.8428195 1.8927504 1.9226559 1.9854387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.40000 1514 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142157 -6.5142035 -6.5141981 -6.5141931 -6.5119876 -6.5119820 -6.5116646 -6.5116615 -6.5045740 -6.5045389 -6.5045222 -6.5044839 -5.7618545 -5.7618534 -3.3047971 -3.3047945 -3.2771288 -3.2771286 -3.2564179 -3.2564178 -1.5118594 -1.5114444 -1.5109816 -1.5105641 -1.5077332 -1.5073997 -1.5046933 -1.5045300 -1.5043389 -1.5040471 -1.5023202 -1.5020430 -1.5018170 -1.5016935 -1.4998184 -1.4996531 -1.4988213 -1.4984782 -1.4969093 -1.4966612 -0.1371970 -0.0597477 0.0211061 0.0397092 0.2296259 0.2810072 0.3232907 0.3461094 0.3742817 0.4146198 0.4382793 0.4538282 0.4642393 0.4842500 0.4907573 0.5031432 0.5382928 0.5475298 0.6510441 0.6543241 0.6865888 0.7100054 0.7324419 0.7941971 0.8501281 0.8823485 0.9483563 1.0167038 1.0232321 1.1301738 1.1400383 1.1773088 1.2197359 1.2849697 1.3229044 1.3872738 1.4126579 1.4612357 1.5117498 1.5294696 1.5813711 1.5964783 1.6489908 1.6799630 1.7320207 1.7910514 1.8033593 1.8498155 1.9010536 1.9485214 1.9886408 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)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.42222 1515 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142156 -6.5142027 -6.5141957 -6.5119871 -6.5119817 -6.5116644 -6.5116597 -6.5045728 -6.5045400 -6.5045194 -6.5044827 -5.7618519 -5.7618509 -3.3048418 -3.3048398 -3.2771249 -3.2771241 -3.2564143 -3.2564135 -1.5118964 -1.5115470 -1.5108698 -1.5104764 -1.5077621 -1.5075641 -1.5047899 -1.5046307 -1.5044142 -1.5041530 -1.5022704 -1.5018913 -1.5015631 -1.5014670 -1.4996290 -1.4995115 -1.4987555 -1.4984652 -1.4968743 -1.4966782 -0.1214332 -0.0554629 0.0306637 0.0436707 0.2204858 0.2667744 0.3162733 0.3415127 0.3779839 0.4119400 0.4349988 0.4553608 0.4683901 0.4812939 0.4890660 0.5019740 0.5364481 0.5465851 0.6524804 0.6547331 0.6863473 0.7202533 0.7288239 0.7806788 0.8391322 0.8764379 0.9518783 1.0202741 1.0315059 1.1158081 1.1272448 1.1771056 1.2024709 1.2905216 1.3148896 1.3994277 1.4182416 1.4436949 1.5115218 1.5259557 1.5588374 1.6038429 1.6392552 1.6815881 1.7172778 1.7771750 1.8157526 1.8563195 1.9008847 1.9687859 1.9800444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.44444 1516 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142244 -6.5142034 -6.5142010 -6.5119857 -6.5119814 -6.5116667 -6.5116615 -6.5045742 -6.5045410 -6.5045212 -6.5044819 -5.7618498 -5.7618491 -3.3048764 -3.3048749 -3.2771223 -3.2771207 -3.2564119 -3.2564105 -1.5119115 -1.5116266 -1.5107916 -1.5104220 -1.5078539 -1.5076583 -1.5048721 -1.5047153 -1.5044924 -1.5042563 -1.5022479 -1.5018792 -1.5013639 -1.5012514 -1.4994890 -1.4994129 -1.4987174 -1.4985085 -1.4968347 -1.4967290 -0.1059178 -0.0549603 0.0378670 0.0473329 0.2145654 0.2548144 0.3099606 0.3330515 0.3841649 0.4100891 0.4344171 0.4570764 0.4718093 0.4783666 0.4878033 0.5001671 0.5357473 0.5455033 0.6536940 0.6552614 0.6866703 0.7254603 0.7311267 0.7694500 0.8272428 0.8702669 0.9578205 1.0270352 1.0406922 1.1012527 1.1127413 1.1717078 1.1983045 1.2857282 1.3165569 1.4106253 1.4222239 1.4347429 1.4964785 1.5334184 1.5408882 1.6145006 1.6245373 1.6904938 1.7011889 1.7625749 1.8283860 1.8625717 1.9001270 1.9564411 1.9908910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.46667 1517 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142250 -6.5142047 -6.5142004 -6.5119815 -6.5119796 -6.5116635 -6.5116611 -6.5045735 -6.5045381 -6.5045183 -6.5044809 -5.7618483 -5.7618478 -3.3048993 -3.3048980 -3.2771195 -3.2771181 -3.2564094 -3.2564084 -1.5119006 -1.5116357 -1.5107063 -1.5103575 -1.5078220 -1.5077040 -1.5049067 -1.5047194 -1.5045151 -1.5043015 -1.5022028 -1.5018330 -1.5011862 -1.5010944 -1.4993726 -1.4993163 -1.4986689 -1.4984918 -1.4967947 -1.4967143 -0.0911417 -0.0587439 0.0420498 0.0510065 0.2111783 0.2462758 0.3061302 0.3241827 0.3908537 0.4070860 0.4360886 0.4587255 0.4730104 0.4766612 0.4870910 0.4981637 0.5359647 0.5444180 0.6546266 0.6556611 0.6874016 0.7225110 0.7414683 0.7613331 0.8163993 0.8651428 0.9640010 1.0365851 1.0476191 1.0852926 1.1051856 1.1573261 1.2073121 1.2733519 1.3259501 1.4040434 1.4283833 1.4474898 1.4794433 1.5146286 1.5538921 1.6049275 1.6304570 1.6835844 1.7035226 1.7478518 1.8402167 1.8660780 1.9014871 1.9421466 1.9957719 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) : 0.1 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 15 697 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4232.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1805.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.215 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.22727 0.48889 1518 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142257 -6.5142062 -6.5142015 -6.5119798 -6.5119775 -6.5116615 -6.5116612 -6.5045733 -6.5045365 -6.5045152 -6.5044793 -5.7618475 -5.7618473 -3.3049109 -3.3049102 -3.2771177 -3.2771168 -3.2564078 -3.2564073 -1.5118710 -1.5116461 -1.5106689 -1.5103155 -1.5078529 -1.5077523 -1.5049222 -1.5047208 -1.5045353 -1.5043155 -1.5021704 -1.5017816 -1.5010962 -1.5010104 -1.4993141 -1.4992822 -1.4986401 -1.4984471 -1.4967623 -1.4967206 -0.0778080 -0.0665518 0.0438437 0.0534263 0.2096378 0.2418698 0.3050786 0.3180588 0.3970783 0.4027440 0.4378951 0.4598838 0.4716502 0.4771056 0.4868528 0.4967953 0.5364348 0.5436521 0.6551809 0.6558200 0.6880578 0.7205456 0.7498431 0.7556894 0.8093899 0.8622461 0.9680156 1.0454414 1.0526240 1.0704392 1.1046323 1.1465057 1.2160607 1.2631121 1.3339174 1.3938307 1.4419683 1.4598776 1.4649565 1.4979067 1.5702772 1.5875067 1.6436225 1.6688499 1.7162876 1.7338071 1.8491697 1.8651646 1.9053472 1.9315746 1.9965533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 606.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.00000 1519 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140895 -6.5140558 -6.5140509 -6.5120000 -6.5119850 -6.5116774 -6.5116693 -6.5045822 -6.5045761 -6.5045543 -6.5044868 -5.7619175 -5.7619145 -3.3036989 -3.3036934 -3.2772320 -3.2772309 -3.2565120 -3.2565092 -1.5163374 -1.5159312 -1.5103037 -1.5101336 -1.5087697 -1.5080734 -1.5054813 -1.5049461 -1.5036622 -1.5031406 -1.5028775 -1.5022084 -1.5018659 -1.5017011 -1.5013876 -1.5011781 -1.4993185 -1.4988307 -1.4972465 -1.4965942 -0.2919602 -0.1934989 -0.1116132 -0.0633043 0.2185061 0.2504047 0.3374487 0.3831261 0.4527473 0.4942468 0.5015555 0.5035247 0.5052971 0.5161702 0.5269911 0.5364616 0.5477767 0.5571550 0.7398479 0.7651180 0.7836092 0.7961426 0.9083975 0.9106231 0.9994717 1.0302756 1.0561651 1.1288701 1.1533663 1.1842418 1.2416274 1.2903614 1.3490693 1.3756161 1.4212851 1.4353907 1.4492165 1.4562044 1.5014395 1.5527602 1.5597977 1.5657667 1.6197553 1.6366545 1.6470171 1.6779089 1.7071381 1.7444720 1.7622818 1.8322328 1.8495261 1.8649154 1.8730952 1.8890121 1.9441985 1.9940125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.02222 1520 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140924 -6.5140544 -6.5140501 -6.5119971 -6.5119825 -6.5116759 -6.5116686 -6.5045817 -6.5045738 -6.5045523 -6.5044866 -5.7619172 -5.7619141 -3.3037051 -3.3036990 -3.2772311 -3.2772301 -3.2565115 -3.2565084 -1.5162795 -1.5159121 -1.5102366 -1.5100703 -1.5087586 -1.5080531 -1.5054549 -1.5049412 -1.5036416 -1.5031112 -1.5028451 -1.5021922 -1.5018916 -1.5017089 -1.5013663 -1.5011864 -1.4993065 -1.4987991 -1.4972262 -1.4965687 -0.2914352 -0.1930127 -0.1111350 -0.0628649 0.2189785 0.2508891 0.3378022 0.3833321 0.4525467 0.4943823 0.4994103 0.5037742 0.5066403 0.5158920 0.5272470 0.5363908 0.5478749 0.5571800 0.7399236 0.7644673 0.7839030 0.7922697 0.9007600 0.9130749 0.9916292 1.0239698 1.0578875 1.1321100 1.1574417 1.1896590 1.2433824 1.2937869 1.3504077 1.3725126 1.4078283 1.4266485 1.4456948 1.4790998 1.5009910 1.5426242 1.5544956 1.5723369 1.6261345 1.6336129 1.6602576 1.6783357 1.7091923 1.7354382 1.7715860 1.8150457 1.8409771 1.8665243 1.8828945 1.9026749 1.9436095 1.9965263 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3624.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.04444 1521 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5140962 -6.5140628 -6.5140553 -6.5119984 -6.5119866 -6.5116771 -6.5116707 -6.5045847 -6.5045736 -6.5045538 -6.5044877 -5.7619162 -5.7619132 -3.3037233 -3.3037167 -3.2772296 -3.2772289 -3.2565103 -3.2565074 -1.5161969 -1.5158150 -1.5100883 -1.5100332 -1.5088889 -1.5081691 -1.5055350 -1.5050176 -1.5036251 -1.5030833 -1.5028478 -1.5021880 -1.5019437 -1.5018084 -1.5014267 -1.5012534 -1.4993428 -1.4987970 -1.4972598 -1.4965691 -0.2898612 -0.1915564 -0.1097021 -0.0615501 0.2203910 0.2523373 0.3388501 0.3839401 0.4519614 0.4937645 0.4974543 0.5025776 0.5090378 0.5152178 0.5279513 0.5360248 0.5480848 0.5573159 0.7401111 0.7608872 0.7829856 0.7851005 0.8848707 0.9148279 0.9716348 1.0071259 1.0611182 1.1379432 1.1716469 1.2018296 1.2497183 1.3011548 1.3462981 1.3668979 1.3828021 1.4262829 1.4485471 1.4881275 1.4993676 1.5280966 1.5520764 1.5923183 1.6283302 1.6339408 1.6788930 1.6803956 1.7142294 1.7353756 1.7734132 1.8020255 1.8138306 1.8761763 1.9007033 1.9137265 1.9484179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.06667 1522 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140977 -6.5140638 -6.5140616 -6.5119962 -6.5119866 -6.5116753 -6.5116700 -6.5045818 -6.5045711 -6.5045540 -6.5044879 -5.7619146 -5.7619116 -3.3037521 -3.3037457 -3.2772267 -3.2772259 -3.2565079 -3.2565047 -1.5160467 -1.5156316 -1.5098761 -1.5098022 -1.5089373 -1.5082242 -1.5055961 -1.5050660 -1.5035414 -1.5030259 -1.5028403 -1.5021700 -1.5020205 -1.5018866 -1.5014822 -1.5012892 -1.4993117 -1.4987648 -1.4972506 -1.4965902 -0.2872400 -0.1891332 -0.1073174 -0.0593649 0.2227351 0.2547410 0.3405547 0.3849359 0.4510474 0.4907369 0.4980365 0.5006822 0.5104368 0.5149512 0.5289344 0.5349751 0.5481892 0.5577415 0.7400770 0.7494814 0.7767264 0.7862682 0.8633856 0.9164176 0.9448756 0.9834212 1.0639779 1.1425152 1.1958385 1.2118437 1.2621029 1.3036097 1.3276181 1.3551978 1.3806980 1.4304369 1.4575032 1.4672188 1.4986121 1.5157826 1.5764497 1.6073531 1.6238004 1.6380714 1.6775680 1.6887893 1.7284066 1.7437871 1.7697856 1.7880131 1.8110266 1.8749914 1.9036938 1.9341615 1.9560543 1.9856345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.08889 1523 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5141012 -6.5140692 -6.5140678 -6.5119957 -6.5119869 -6.5116748 -6.5116694 -6.5045816 -6.5045694 -6.5045526 -6.5044878 -5.7619123 -5.7619094 -3.3037917 -3.3037858 -3.2772229 -3.2772222 -3.2565044 -3.2565014 -1.5158115 -1.5154121 -1.5095969 -1.5095130 -1.5090417 -1.5083307 -1.5056811 -1.5051644 -1.5034644 -1.5029625 -1.5028516 -1.5021624 -1.5020758 -1.5019601 -1.5015780 -1.5013707 -1.4992924 -1.4987465 -1.4972390 -1.4965903 -0.2835746 -0.1857505 -0.1039883 -0.0563203 0.2259924 0.2580828 0.3428458 0.3862923 0.4498639 0.4868803 0.4972117 0.5005112 0.5098017 0.5160054 0.5299724 0.5326748 0.5479630 0.5586226 0.7290988 0.7417847 0.7740783 0.7878682 0.8398832 0.9139966 0.9185130 0.9562512 1.0660172 1.1460464 1.2132094 1.2251328 1.2729409 1.2888910 1.3204860 1.3394284 1.3970049 1.4236871 1.4475450 1.4753621 1.4981676 1.5115016 1.5890126 1.6076003 1.6318137 1.6475484 1.6749130 1.6907234 1.7295812 1.7512690 1.7735244 1.7921657 1.8259899 1.8689345 1.8989175 1.9426282 1.9675992 1.9772033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.333 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.11111 1524 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5141102 -6.5140787 -6.5140745 -6.5119951 -6.5119880 -6.5116736 -6.5116689 -6.5045820 -6.5045689 -6.5045504 -6.5044882 -5.7619094 -5.7619066 -3.3038408 -3.3038355 -3.2772181 -3.2772172 -3.2565000 -3.2564970 -1.5155269 -1.5151667 -1.5092976 -1.5092174 -1.5091024 -1.5084779 -1.5057769 -1.5052854 -1.5033672 -1.5029313 -1.5028292 -1.5021988 -1.5021886 -1.5020320 -1.5016473 -1.5014857 -1.4992765 -1.4987100 -1.4972342 -1.4966159 -0.2788700 -0.1814185 -0.0997238 -0.0524325 0.2301376 0.2623368 0.3456087 0.3879817 0.4484591 0.4827256 0.4938250 0.5023329 0.5081579 0.5172368 0.5286897 0.5308370 0.5474240 0.5599092 0.7084998 0.7418648 0.7697584 0.7893494 0.8193479 0.8832470 0.9142973 0.9325477 1.0670783 1.1488542 1.2060171 1.2398232 1.2632488 1.2893225 1.3180116 1.3390368 1.4000527 1.4144072 1.4520343 1.4784957 1.5098024 1.5191364 1.5727261 1.6157179 1.6326629 1.6557478 1.6755637 1.7012592 1.7269552 1.7603949 1.7684839 1.8133846 1.8493230 1.8688505 1.9017500 1.9207088 1.9686298 1.9968968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.27273 0.13333 1525 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141152 -6.5140853 -6.5140816 -6.5119917 -6.5119853 -6.5116720 -6.5116660 -6.5045810 -6.5045658 -6.5045454 -6.5044880 -5.7619060 -5.7619033 -3.3038991 -3.3038944 -3.2772121 -3.2772115 -3.2564949 -3.2564921 -1.5151545 -1.5148394 -1.5093833 -1.5088624 -1.5087067 -1.5085855 -1.5058784 -1.5053828 -1.5032584 -1.5028981 -1.5027427 -1.5023070 -1.5022236 -1.5020135 -1.5017592 -1.5015671 -1.4992163 -1.4986484 -1.4972023 -1.4966169 -0.2731326 -0.1761522 -0.0945372 -0.0477242 0.2351343 0.2674670 0.3486641 0.3899850 0.4468415 0.4782277 0.4893822 0.5032101 0.5069551 0.5162633 0.5244152 0.5311569 0.5467847 0.5613377 0.6891385 0.7414162 0.7583529 0.7905766 0.8078169 0.8523859 0.8912098 0.9285566 1.0667895 1.1501913 1.1896860 1.2235116 1.2499894 1.3079776 1.3233074 1.3346703 1.3915492 1.4238228 1.4658603 1.4724625 1.5175797 1.5406037 1.5657083 1.6045819 1.6253449 1.6612096 1.6809913 1.7239093 1.7323839 1.7546107 1.7770498 1.8251537 1.8595487 1.8955864 1.9028659 1.9147787 1.9592164 1.9937416 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= 0.20833 0.27273 0.15556 1526 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141241 -6.5140922 -6.5140878 -6.5119895 -6.5119834 -6.5116709 -6.5116651 -6.5045785 -6.5045639 -6.5045430 -6.5044879 -5.7619022 -5.7618996 -3.3039655 -3.3039616 -3.2772057 -3.2772052 -3.2564891 -3.2564867 -1.5148324 -1.5144919 -1.5095226 -1.5088355 -1.5082911 -1.5081880 -1.5060002 -1.5055030 -1.5032027 -1.5029234 -1.5026553 -1.5024419 -1.5022601 -1.5020524 -1.5019010 -1.5016321 -1.4991980 -1.4986141 -1.4971806 -1.4965563 -0.2663715 -0.1699718 -0.0884466 -0.0422272 0.2409314 0.2734233 0.3517345 0.3923013 0.4449078 0.4729306 0.4834970 0.5009716 0.5067977 0.5109607 0.5235540 0.5305069 0.5462526 0.5625868 0.6730529 0.7334374 0.7473922 0.7909030 0.8034167 0.8241648 0.8646611 0.9307067 1.0643971 1.1456736 1.1729779 1.1980114 1.2391696 1.2943755 1.3225694 1.3629940 1.3851620 1.4444899 1.4505794 1.4831175 1.5299925 1.5457697 1.5771312 1.5912794 1.6206108 1.6718585 1.6866606 1.7260808 1.7373643 1.7675357 1.7892768 1.8292183 1.8582742 1.8967208 1.9280767 1.9386922 1.9567224 1.9832982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.27273 0.17778 1527 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141341 -6.5141293 -6.5141047 -6.5140986 -6.5119900 -6.5119870 -6.5116714 -6.5116650 -6.5045792 -6.5045600 -6.5045410 -6.5044903 -5.7618980 -5.7618956 -3.3040381 -3.3040358 -3.2771997 -3.2771986 -3.2564824 -3.2564810 -1.5144123 -1.5141463 -1.5097562 -1.5090507 -1.5077751 -1.5076909 -1.5061629 -1.5056501 -1.5032521 -1.5029263 -1.5027154 -1.5025390 -1.5022096 -1.5021180 -1.5019076 -1.5016889 -1.4991855 -1.4985816 -1.4971672 -1.4965652 -0.2585983 -0.1629041 -0.0814765 -0.0359839 0.2474559 0.2801378 0.3543977 0.3949755 0.4422594 0.4651884 0.4760951 0.4957458 0.5026425 0.5099787 0.5239989 0.5284376 0.5459926 0.5633982 0.6610264 0.7147709 0.7458750 0.7814519 0.7997706 0.8053330 0.8452139 0.9334097 1.0587471 1.1279627 1.1669305 1.1740743 1.2240813 1.2768185 1.3138675 1.3801126 1.4056632 1.4219748 1.4635414 1.4939373 1.5268709 1.5546663 1.5731781 1.6040394 1.6313009 1.6773524 1.6925201 1.7275209 1.7366800 1.7780189 1.8066907 1.8325739 1.8530468 1.9076134 1.9305903 1.9641017 1.9708270 1.9969006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.27273 0.20000 1528 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141458 -6.5141375 -6.5141128 -6.5141098 -6.5119879 -6.5119861 -6.5116721 -6.5116642 -6.5045781 -6.5045572 -6.5045388 -6.5044915 -5.7618935 -5.7618912 -3.3041172 -3.3041143 -3.2771925 -3.2771912 -3.2564762 -3.2564742 -1.5139945 -1.5137862 -1.5099397 -1.5092585 -1.5072331 -1.5071129 -1.5063281 -1.5058339 -1.5033581 -1.5029127 -1.5028726 -1.5025507 -1.5022703 -1.5020944 -1.5018496 -1.5016639 -1.4991782 -1.4985577 -1.4971244 -1.4965689 -0.2498283 -0.1549850 -0.0736574 -0.0290515 0.2546052 0.2875136 0.3560278 0.3980685 0.4371969 0.4533226 0.4691217 0.4893939 0.4991973 0.5098651 0.5232591 0.5255430 0.5460653 0.5636503 0.6529107 0.6969595 0.7447715 0.7608487 0.7818426 0.8068633 0.8386072 0.9356421 1.0488078 1.1041158 1.1537910 1.1661727 1.2049667 1.2588785 1.3115918 1.3787483 1.3928205 1.4397696 1.4630486 1.5009584 1.5194052 1.5647828 1.5808886 1.6163698 1.6510251 1.6798509 1.6903859 1.7379774 1.7518005 1.7765529 1.8004320 1.8389394 1.8728909 1.9174508 1.9221248 1.9776085 1.9937759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.27273 0.22222 1529 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141573 -6.5141433 -6.5141265 -6.5141217 -6.5119892 -6.5119863 -6.5116716 -6.5116661 -6.5045792 -6.5045544 -6.5045382 -6.5044931 -5.7618887 -5.7618867 -3.3041989 -3.3041972 -3.2771851 -3.2771834 -3.2564692 -3.2564681 -1.5135773 -1.5133979 -1.5101305 -1.5094896 -1.5068048 -1.5066064 -1.5063619 -1.5059686 -1.5035085 -1.5031231 -1.5029948 -1.5025660 -1.5024395 -1.5019928 -1.5018071 -1.5015410 -1.4991732 -1.4985539 -1.4971025 -1.4965825 -0.2400815 -0.1462633 -0.0650315 -0.0215077 0.2622107 0.2954065 0.3557539 0.4015726 0.4244870 0.4433397 0.4631662 0.4839450 0.4964080 0.5082705 0.5184042 0.5244110 0.5463357 0.5633781 0.6479859 0.6827418 0.7342431 0.7492901 0.7596503 0.8120440 0.8403549 0.9365284 1.0347910 1.0799242 1.1366926 1.1645588 1.1859726 1.2435596 1.3137878 1.3623341 1.3780290 1.4434769 1.4554953 1.5047382 1.5331074 1.5682471 1.5941219 1.6360442 1.6451451 1.6862311 1.7146020 1.7423443 1.7593320 1.7768945 1.8042596 1.8364203 1.8976691 1.9123112 1.9380349 1.9794249 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.24444 1530 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141657 -6.5141518 -6.5141354 -6.5141325 -6.5119886 -6.5119854 -6.5116706 -6.5116654 -6.5045790 -6.5045509 -6.5045355 -6.5044931 -5.7618840 -5.7618820 -3.3042835 -3.3042815 -3.2771772 -3.2771755 -3.2564621 -3.2564611 -1.5131855 -1.5130158 -1.5103134 -1.5097268 -1.5067904 -1.5063114 -1.5059020 -1.5058012 -1.5036634 -1.5033000 -1.5031596 -1.5026672 -1.5024791 -1.5019558 -1.5016114 -1.5013534 -1.4991320 -1.4985327 -1.4970751 -1.4965862 -0.2293832 -0.1368045 -0.0556531 -0.0134562 0.2699848 0.3035781 0.3524406 0.4031646 0.4077333 0.4365407 0.4581105 0.4791056 0.4938849 0.5045972 0.5121821 0.5226847 0.5466609 0.5627497 0.6454254 0.6726153 0.7163842 0.7381500 0.7482290 0.8180010 0.8453216 0.9349045 1.0186303 1.0574120 1.1189667 1.1600723 1.1720547 1.2329562 1.3164716 1.3366799 1.3699551 1.4265076 1.4466235 1.5077358 1.5512866 1.5874194 1.5907020 1.6258568 1.6774868 1.6864664 1.7358309 1.7511420 1.7660176 1.7680179 1.8172250 1.8493761 1.8974451 1.9194325 1.9617779 1.9829735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.26667 1531 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141565 -6.5141455 -6.5141408 -6.5119873 -6.5119836 -6.5116687 -6.5116647 -6.5045782 -6.5045464 -6.5045346 -6.5044935 -5.7618792 -5.7618772 -3.3043681 -3.3043657 -3.2771689 -3.2771679 -3.2564553 -3.2564538 -1.5127811 -1.5126300 -1.5104704 -1.5099363 -1.5069277 -1.5064391 -1.5053171 -1.5052037 -1.5038327 -1.5034624 -1.5033343 -1.5028342 -1.5024208 -1.5019291 -1.5013677 -1.5011039 -1.4990922 -1.4985091 -1.4970581 -1.4966298 -0.2177670 -0.1266974 -0.0455958 -0.0050378 0.2773277 0.3115126 0.3450897 0.3860540 0.4087794 0.4299642 0.4544904 0.4742151 0.4912510 0.4989640 0.5060641 0.5197329 0.5469277 0.5618762 0.6445096 0.6660994 0.7015072 0.7204843 0.7472840 0.8240298 0.8514951 0.9294087 1.0029649 1.0377906 1.0987013 1.1514272 1.1662219 1.2268346 1.3032044 1.3280443 1.3563519 1.4064586 1.4410647 1.5086291 1.5528176 1.5822901 1.6070975 1.6299968 1.6832575 1.7206846 1.7228411 1.7553086 1.7658222 1.8037968 1.8156747 1.8682179 1.9095306 1.9224455 1.9626225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.28889 1532 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141683 -6.5141533 -6.5141506 -6.5119879 -6.5119828 -6.5116687 -6.5116667 -6.5045767 -6.5045437 -6.5045339 -6.5044925 -5.7618744 -5.7618726 -3.3044520 -3.3044487 -3.2771613 -3.2771606 -3.2564477 -3.2564467 -1.5124728 -1.5123421 -1.5106459 -1.5101910 -1.5071258 -1.5066372 -1.5047382 -1.5046064 -1.5039774 -1.5036320 -1.5034946 -1.5030302 -1.5023636 -1.5018945 -1.5011108 -1.5009240 -1.4990360 -1.4984819 -1.4970346 -1.4966363 -0.2052772 -0.1160673 -0.0349566 0.0035592 0.2827153 0.3173445 0.3356306 0.3695791 0.4069532 0.4268297 0.4523474 0.4686692 0.4862384 0.4940859 0.5006765 0.5157706 0.5470804 0.5606829 0.6446908 0.6620584 0.6911078 0.7070695 0.7460365 0.8292820 0.8579653 0.9193996 0.9896226 1.0219832 1.0771670 1.1425697 1.1644632 1.2223030 1.2811732 1.3234879 1.3440599 1.3894270 1.4389365 1.5050413 1.5503696 1.5713600 1.6002062 1.6537008 1.6953861 1.7084706 1.7413040 1.7558325 1.7873896 1.8038950 1.8544400 1.8707063 1.9077156 1.9514485 1.9669576 1.9909292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.31111 1533 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141861 -6.5141774 -6.5141619 -6.5141566 -6.5119868 -6.5119816 -6.5116679 -6.5116656 -6.5045764 -6.5045398 -6.5045320 -6.5044914 -5.7618698 -5.7618681 -3.3045328 -3.3045291 -3.2771538 -3.2771530 -3.2564409 -3.2564399 -1.5121767 -1.5119949 -1.5107763 -1.5103797 -1.5072581 -1.5068144 -1.5043607 -1.5040779 -1.5040288 -1.5037273 -1.5036018 -1.5031580 -1.5023020 -1.5018679 -1.5008367 -1.5006534 -1.4989890 -1.4984680 -1.4969988 -1.4966430 -0.1919703 -0.1050880 -0.0238672 0.0120857 0.2821021 0.3155481 0.3339450 0.3550687 0.3997763 0.4285443 0.4513209 0.4622749 0.4776177 0.4923154 0.4961881 0.5113636 0.5470935 0.5590033 0.6455677 0.6591655 0.6857483 0.6981236 0.7442600 0.8323243 0.8641852 0.9062477 0.9785910 1.0107684 1.0562730 1.1362623 1.1633381 1.2145234 1.2650162 1.3043720 1.3389693 1.3817135 1.4361447 1.4985394 1.5483639 1.5551972 1.6010325 1.6500873 1.6954136 1.7237466 1.7417080 1.7616689 1.8023942 1.8344386 1.8568865 1.8914556 1.9123080 1.9592838 1.9808409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.33333 1534 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141960 -6.5141867 -6.5141735 -6.5141681 -6.5119895 -6.5119854 -6.5116675 -6.5116658 -6.5045752 -6.5045397 -6.5045337 -6.5044926 -5.7618654 -5.7618638 -3.3046092 -3.3046061 -3.2771468 -3.2771463 -3.2564350 -3.2564342 -1.5119430 -1.5117297 -1.5109349 -1.5106288 -1.5074238 -1.5070011 -1.5043888 -1.5041261 -1.5039180 -1.5037312 -1.5033157 -1.5031262 -1.5023119 -1.5018550 -1.5006021 -1.5004281 -1.4989523 -1.4984966 -1.4970033 -1.4966630 -0.1779244 -0.0940091 -0.0125092 0.0202239 0.2716879 0.3109398 0.3379182 0.3436528 0.3916465 0.4302652 0.4509474 0.4558685 0.4691155 0.4913539 0.4927192 0.5072873 0.5469327 0.5567533 0.6468611 0.6568206 0.6842835 0.6938905 0.7419768 0.8310270 0.8697684 0.8928645 0.9690588 1.0046725 1.0375050 1.1330990 1.1607803 1.2004008 1.2582943 1.2802599 1.3314199 1.3853282 1.4290894 1.4933754 1.5330053 1.5520515 1.6027000 1.6419618 1.6839815 1.7226159 1.7432607 1.7894349 1.8140546 1.8481699 1.8726170 1.8898182 1.9376755 1.9739459 1.9789021 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)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.35556 1535 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5141972 -6.5141812 -6.5141785 -6.5119885 -6.5119838 -6.5116654 -6.5116640 -6.5045760 -6.5045378 -6.5045319 -6.5044878 -5.7618613 -5.7618599 -3.3046792 -3.3046770 -3.2771400 -3.2771395 -3.2564287 -3.2564283 -1.5118256 -1.5114731 -1.5110627 -1.5107016 -1.5075380 -1.5071488 -1.5045175 -1.5042501 -1.5041022 -1.5037968 -1.5028199 -1.5027820 -1.5022502 -1.5018506 -1.5003234 -1.5001252 -1.4989019 -1.4985098 -1.4969740 -1.4966341 -0.1632416 -0.0831929 -0.0011316 0.0275979 0.2562632 0.3020697 0.3367159 0.3426402 0.3850387 0.4284708 0.4493910 0.4518446 0.4644882 0.4888694 0.4912931 0.5043123 0.5465628 0.5540128 0.6483831 0.6552574 0.6833413 0.6956177 0.7393915 0.8238217 0.8738571 0.8817041 0.9612236 1.0037109 1.0220880 1.1316708 1.1557783 1.1835054 1.2536659 1.2599998 1.3235215 1.3949807 1.4183652 1.4865364 1.5215091 1.5477260 1.6029016 1.6386254 1.6711833 1.7126592 1.7442520 1.8065220 1.8354450 1.8416862 1.8832741 1.9061855 1.9554626 1.9800718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 569.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.37778 1536 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142080 -6.5142041 -6.5141883 -6.5141837 -6.5119886 -6.5119838 -6.5116640 -6.5116625 -6.5045749 -6.5045369 -6.5045313 -6.5044862 -5.7618575 -5.7618565 -3.3047418 -3.3047404 -3.2771342 -3.2771337 -3.2564232 -3.2564229 -1.5117920 -1.5113032 -1.5111541 -1.5106821 -1.5076261 -1.5072828 -1.5046264 -1.5043925 -1.5042271 -1.5039677 -1.5024339 -1.5023613 -1.5020998 -1.5018234 -1.5000641 -1.4998784 -1.4988533 -1.4985188 -1.4969324 -1.4966391 -0.1480617 -0.0731679 0.0099175 0.0338403 0.2409603 0.2877487 0.3333652 0.3446988 0.3811495 0.4238786 0.4451036 0.4510756 0.4656041 0.4860146 0.4901069 0.5027475 0.5459133 0.5510059 0.6499738 0.6546455 0.6821739 0.7019561 0.7368441 0.8118001 0.8691285 0.8785054 0.9563517 1.0073999 1.0110777 1.1264747 1.1507526 1.1692830 1.2290875 1.2636821 1.3168549 1.4042599 1.4100585 1.4720454 1.5217869 1.5376161 1.6031909 1.6357782 1.6634957 1.7016565 1.7428096 1.8141359 1.8266648 1.8527870 1.8982241 1.9201322 1.9785475 1.9860813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.40000 1537 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142058 -6.5141950 -6.5141914 -6.5119890 -6.5119848 -6.5116642 -6.5116617 -6.5045749 -6.5045349 -6.5045301 -6.5044858 -5.7618544 -5.7618535 -3.3047963 -3.3047950 -3.2771292 -3.2771287 -3.2564185 -3.2564181 -1.5118425 -1.5113972 -1.5110234 -1.5105888 -1.5077121 -1.5074475 -1.5047287 -1.5045217 -1.5043429 -1.5040813 -1.5023085 -1.5020205 -1.5018273 -1.5017483 -1.4998158 -1.4996672 -1.4988054 -1.4985156 -1.4969178 -1.4966555 -0.1325787 -0.0646843 0.0201475 0.0387478 0.2279633 0.2721408 0.3271869 0.3446773 0.3804058 0.4199113 0.4411988 0.4516717 0.4694381 0.4832623 0.4887079 0.5021266 0.5448192 0.5481705 0.6515252 0.6547548 0.6816052 0.7104134 0.7348667 0.7978620 0.8579322 0.8781622 0.9556173 1.0049389 1.0151417 1.1131072 1.1441711 1.1651407 1.2043822 1.2704297 1.3102907 1.3993743 1.4179951 1.4567759 1.5162947 1.5359121 1.5983758 1.6331348 1.6640077 1.6914944 1.7388537 1.8069819 1.8271328 1.8587579 1.8988967 1.9490116 1.9752925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.42222 1538 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142144 -6.5142005 -6.5141973 -6.5119896 -6.5119818 -6.5116616 -6.5116608 -6.5045750 -6.5045352 -6.5045260 -6.5044848 -5.7618518 -5.7618510 -3.3048421 -3.3048398 -3.2771245 -3.2771240 -3.2564146 -3.2564144 -1.5118520 -1.5115332 -1.5109075 -1.5104911 -1.5077267 -1.5075296 -1.5048360 -1.5046329 -1.5044517 -1.5042069 -1.5022700 -1.5018749 -1.5015680 -1.5015174 -1.4996199 -1.4995054 -1.4987513 -1.4985019 -1.4968788 -1.4966700 -0.1170621 -0.0587356 0.0288745 0.0425210 0.2180747 0.2577659 0.3195539 0.3401454 0.3831195 0.4172218 0.4395974 0.4530015 0.4736090 0.4806018 0.4874486 0.5016644 0.5431016 0.5461030 0.6529359 0.6552457 0.6818300 0.7184778 0.7349331 0.7845398 0.8450634 0.8753633 0.9588697 1.0038469 1.0256956 1.0960787 1.1322454 1.1710773 1.1815771 1.2767553 1.3041631 1.3979373 1.4164743 1.4541308 1.4991393 1.5473413 1.5836756 1.6385050 1.6601342 1.6900572 1.7318790 1.7913540 1.8354213 1.8647559 1.8966138 1.9568560 1.9765536 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.27273 0.44444 1539 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142246 -6.5142236 -6.5142039 -6.5142001 -6.5119863 -6.5119809 -6.5116620 -6.5116599 -6.5045742 -6.5045337 -6.5045240 -6.5044823 -5.7618497 -5.7618491 -3.3048758 -3.3048748 -3.2771209 -3.2771203 -3.2564111 -3.2564109 -1.5118756 -1.5116077 -1.5108108 -1.5104096 -1.5078251 -1.5076414 -1.5049050 -1.5047223 -1.5045311 -1.5042469 -1.5022329 -1.5018171 -1.5013570 -1.5012804 -1.4994695 -1.4993990 -1.4987040 -1.4984409 -1.4968399 -1.4966766 -0.1018955 -0.0564017 0.0352938 0.0457854 0.2112574 0.2460985 0.3128437 0.3321798 0.3883022 0.4142977 0.4406549 0.4547742 0.4764742 0.4786714 0.4866036 0.5008217 0.5413134 0.5447325 0.6541445 0.6557768 0.6827940 0.7217527 0.7405134 0.7735758 0.8314841 0.8711849 0.9644947 1.0071921 1.0372966 1.0797859 1.1196934 1.1578206 1.1834978 1.2753723 1.3051311 1.3969177 1.4079490 1.4646941 1.4819422 1.5613824 1.5648948 1.6418003 1.6544054 1.6985307 1.7223335 1.7751156 1.8448796 1.8705952 1.8956973 1.9423803 1.9869782 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.27273 0.46667 1540 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142258 -6.5142082 -6.5142008 -6.5119852 -6.5119796 -6.5116618 -6.5116600 -6.5045740 -6.5045338 -6.5045225 -6.5044815 -5.7618483 -5.7618479 -3.3048992 -3.3048988 -3.2771188 -3.2771180 -3.2564091 -3.2564089 -1.5118817 -1.5116429 -1.5107399 -1.5103581 -1.5078417 -1.5077263 -1.5049440 -1.5047766 -1.5045717 -1.5043144 -1.5022095 -1.5017929 -1.5011973 -1.5011145 -1.4993644 -1.4993163 -1.4986754 -1.4984447 -1.4968119 -1.4966790 -0.0876238 -0.0584357 0.0391044 0.0487505 0.2070046 0.2380847 0.3086896 0.3238002 0.3943329 0.4104268 0.4429914 0.4567452 0.4748592 0.4801985 0.4863725 0.4995826 0.5401732 0.5436943 0.6550973 0.6561091 0.6841830 0.7208027 0.7499202 0.7660030 0.8188071 0.8672936 0.9702201 1.0142703 1.0437391 1.0708086 1.1082433 1.1394626 1.1943609 1.2662478 1.3139900 1.3835296 1.4151076 1.4596475 1.4850956 1.5448165 1.5773054 1.6277708 1.6651591 1.7045966 1.7166454 1.7590055 1.8542636 1.8751588 1.8962131 1.9281785 1.9935764 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) : 0.1 Wall Time for VxV (hns) : 0.0 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 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1095.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.27273 0.48889 1541 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142253 -6.5142045 -6.5141997 -6.5119790 -6.5119774 -6.5116603 -6.5116576 -6.5045726 -6.5045313 -6.5045149 -6.5044796 -5.7618474 -5.7618473 -3.3049106 -3.3049101 -3.2771172 -3.2771167 -3.2564075 -3.2564072 -1.5118494 -1.5116200 -1.5106994 -1.5103002 -1.5078378 -1.5077452 -1.5049553 -1.5047256 -1.5045370 -1.5043181 -1.5021164 -1.5017193 -1.5010689 -1.5009918 -1.4992925 -1.4992682 -1.4986321 -1.4984382 -1.4967418 -1.4966502 -0.0750353 -0.0647932 0.0408367 0.0505883 0.2049121 0.2340982 0.3074389 0.3179689 0.4002315 0.4057397 0.4447246 0.4583042 0.4730800 0.4812252 0.4866430 0.4985558 0.5397415 0.5430566 0.6557452 0.6561418 0.6852839 0.7193765 0.7578336 0.7617601 0.8101286 0.8650091 0.9738189 1.0242685 1.0362510 1.0762470 1.0985462 1.1279470 1.2023706 1.2582801 1.3224666 1.3723642 1.4277949 1.4433053 1.5010644 1.5265935 1.5937458 1.6110890 1.6785998 1.6938880 1.7282491 1.7433564 1.8609546 1.8776054 1.8972804 1.9186496 1.9988692 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.00000 1542 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140902 -6.5140539 -6.5140488 -6.5119933 -6.5119791 -6.5116735 -6.5116689 -6.5045776 -6.5045693 -6.5045465 -6.5044917 -5.7619172 -5.7619147 -3.3036982 -3.3036932 -3.2772314 -3.2772300 -3.2565116 -3.2565082 -1.5162841 -1.5159658 -1.5102497 -1.5101376 -1.5086671 -1.5080753 -1.5054169 -1.5049628 -1.5035687 -1.5031420 -1.5027648 -1.5022409 -1.5017943 -1.5015904 -1.5013633 -1.5012020 -1.4992139 -1.4988048 -1.4971734 -1.4965919 -0.2855422 -0.2054981 -0.1080578 -0.0659517 0.2239453 0.2556944 0.3498147 0.3829188 0.4465699 0.4943917 0.4967111 0.5020269 0.5067453 0.5157794 0.5273075 0.5355242 0.5467127 0.5554475 0.7265923 0.7616935 0.7873201 0.8042894 0.8975779 0.9028491 1.0023201 1.0290471 1.0501395 1.1143115 1.1506482 1.1842657 1.2753022 1.2939282 1.3543336 1.3793610 1.4318635 1.4524287 1.4566465 1.4726895 1.5061487 1.5608105 1.5631318 1.5713462 1.6199330 1.6320498 1.6399159 1.6590650 1.7110071 1.7392670 1.7496663 1.8116243 1.8461010 1.8508982 1.8703758 1.8990410 1.9384282 1.9954533 1.9958934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.02222 1543 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140890 -6.5140543 -6.5140500 -6.5119961 -6.5119832 -6.5116743 -6.5116684 -6.5045791 -6.5045709 -6.5045484 -6.5044920 -5.7619169 -5.7619144 -3.3037042 -3.3036994 -3.2772310 -3.2772300 -3.2565113 -3.2565081 -1.5162391 -1.5159027 -1.5102084 -1.5100837 -1.5087028 -1.5081388 -1.5053961 -1.5049726 -1.5035747 -1.5031384 -1.5027864 -1.5022446 -1.5018042 -1.5016358 -1.5014222 -1.5012392 -1.4992217 -1.4988136 -1.4972123 -1.4966076 -0.2850188 -0.2050045 -0.1075840 -0.0655114 0.2244057 0.2561719 0.3502071 0.3830793 0.4463716 0.4938278 0.4958541 0.5030751 0.5067364 0.5154492 0.5275893 0.5355686 0.5467940 0.5553934 0.7266809 0.7616421 0.7864111 0.8008942 0.8896824 0.9056358 0.9945019 1.0227159 1.0518006 1.1157703 1.1564976 1.1911095 1.2752990 1.2976924 1.3537128 1.3805650 1.4183438 1.4354116 1.4661613 1.4863148 1.5064967 1.5436605 1.5722802 1.5759416 1.6186552 1.6240510 1.6538224 1.6618706 1.7156791 1.7316413 1.7627582 1.8063890 1.8163684 1.8639433 1.8868957 1.9030475 1.9364119 1.9924324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.04444 1544 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140963 -6.5140570 -6.5140543 -6.5119959 -6.5119862 -6.5116747 -6.5116712 -6.5045783 -6.5045715 -6.5045505 -6.5044927 -5.7619159 -5.7619135 -3.3037226 -3.3037170 -3.2772295 -3.2772286 -3.2565101 -3.2565067 -1.5161604 -1.5158585 -1.5100705 -1.5099866 -1.5087859 -1.5082054 -1.5054859 -1.5050116 -1.5035638 -1.5031263 -1.5027947 -1.5022457 -1.5018793 -1.5017049 -1.5014821 -1.5012641 -1.4992432 -1.4987896 -1.4972270 -1.4966345 -0.2834494 -0.2035248 -0.1061635 -0.0641912 0.2257850 0.2576013 0.3513742 0.3835538 0.4457985 0.4908551 0.4964388 0.5032193 0.5077924 0.5146369 0.5283485 0.5355225 0.5470203 0.5552717 0.7269267 0.7608391 0.7805315 0.7955672 0.8732670 0.9081352 0.9746735 1.0057917 1.0548515 1.1188727 1.1734573 1.2087833 1.2747790 1.3060865 1.3465230 1.3839012 1.3944001 1.4302936 1.4674127 1.4904810 1.5001732 1.5399838 1.5713407 1.5935261 1.6096503 1.6241078 1.6577339 1.6804331 1.7217521 1.7377705 1.7800630 1.7856651 1.7930778 1.8686644 1.9091323 1.9152692 1.9326123 1.9858862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3624.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.06667 1545 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140984 -6.5140639 -6.5140626 -6.5119964 -6.5119870 -6.5116757 -6.5116723 -6.5045810 -6.5045716 -6.5045506 -6.5044941 -5.7619143 -5.7619119 -3.3037519 -3.3037461 -3.2772268 -3.2772261 -3.2565083 -3.2565047 -1.5160260 -1.5156771 -1.5098639 -1.5098129 -1.5088831 -1.5083023 -1.5055441 -1.5051161 -1.5035311 -1.5030678 -1.5028014 -1.5022419 -1.5019612 -1.5018685 -1.5015480 -1.5013443 -1.4992578 -1.4987833 -1.4972346 -1.4966340 -0.2808360 -0.2010628 -0.1038005 -0.0619973 0.2280717 0.2599701 0.3532857 0.3843076 0.4449006 0.4870725 0.4976994 0.5017575 0.5092508 0.5140583 0.5293785 0.5349001 0.5472724 0.5552300 0.7272846 0.7543241 0.7707532 0.7944988 0.8517313 0.9102017 0.9481226 0.9819395 1.0575891 1.1222041 1.1989074 1.2304840 1.2726554 1.3084497 1.3334305 1.3702514 1.3954237 1.4415012 1.4639060 1.4664245 1.4968752 1.5388554 1.5847768 1.5966649 1.6147485 1.6283450 1.6563258 1.6981240 1.7273470 1.7536342 1.7627697 1.7791882 1.8019586 1.8716678 1.9076962 1.9315707 1.9449262 1.9611057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.08889 1546 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141027 -6.5140689 -6.5140672 -6.5119958 -6.5119867 -6.5116747 -6.5116708 -6.5045804 -6.5045695 -6.5045482 -6.5044938 -5.7619120 -5.7619097 -3.3037909 -3.3037859 -3.2772229 -3.2772223 -3.2565042 -3.2565013 -1.5157997 -1.5154655 -1.5095732 -1.5095287 -1.5089717 -1.5084035 -1.5056255 -1.5052031 -1.5034588 -1.5030082 -1.5027954 -1.5022379 -1.5020390 -1.5019147 -1.5015899 -1.5014198 -1.4992368 -1.4987454 -1.4972243 -1.4966294 -0.2771816 -0.1976243 -0.1005017 -0.0589402 0.2312472 0.2632601 0.3558811 0.3852946 0.4437438 0.4830359 0.4973082 0.5015033 0.5088487 0.5150387 0.5304081 0.5330888 0.5473041 0.5555358 0.7274800 0.7365505 0.7672601 0.7949413 0.8287856 0.9113569 0.9187765 0.9545206 1.0597033 1.1254145 1.2258864 1.2448620 1.2712184 1.2932020 1.3295675 1.3573210 1.4102084 1.4385024 1.4468182 1.4739342 1.4948042 1.5337627 1.5728571 1.6179234 1.6199701 1.6414913 1.6539833 1.7014823 1.7377600 1.7509332 1.7590041 1.7858469 1.8301142 1.8680880 1.9013532 1.9275524 1.9574657 1.9637867 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.11111 1547 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141118 -6.5140775 -6.5140746 -6.5119949 -6.5119876 -6.5116756 -6.5116699 -6.5045806 -6.5045694 -6.5045468 -6.5044950 -5.7619092 -5.7619069 -3.3038404 -3.3038360 -3.2772183 -3.2772176 -3.2565002 -3.2564974 -1.5155053 -1.5152093 -1.5092693 -1.5091904 -1.5090834 -1.5085388 -1.5057211 -1.5053330 -1.5033649 -1.5029919 -1.5027787 -1.5022657 -1.5021909 -1.5019690 -1.5017041 -1.5015201 -1.4992541 -1.4987354 -1.4972116 -1.4966255 -0.2724914 -0.1932191 -0.0962776 -0.0550358 0.2352821 0.2674392 0.3590518 0.3864547 0.4423774 0.4788148 0.4942477 0.5031690 0.5072635 0.5167902 0.5293078 0.5313532 0.5469264 0.5563696 0.7145964 0.7283635 0.7631452 0.7935372 0.8112640 0.8865350 0.9102152 0.9294282 1.0611073 1.1284027 1.2228408 1.2548347 1.2655964 1.2934872 1.3252083 1.3587596 1.4101265 1.4226422 1.4528801 1.4786960 1.5096757 1.5318248 1.5623776 1.6184649 1.6227173 1.6490386 1.6585801 1.7087290 1.7415585 1.7523453 1.7650228 1.7983790 1.8623792 1.8650951 1.9017544 1.9057845 1.9658351 1.9831275 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.020 610.043 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.13333 1548 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141178 -6.5140849 -6.5140838 -6.5119919 -6.5119874 -6.5116742 -6.5116683 -6.5045801 -6.5045663 -6.5045436 -6.5044952 -5.7619058 -5.7619036 -3.3038980 -3.3038954 -3.2772125 -3.2772119 -3.2564943 -3.2564924 -1.5151773 -1.5149060 -1.5093287 -1.5088651 -1.5087419 -1.5086497 -1.5058385 -1.5054441 -1.5032741 -1.5029844 -1.5027126 -1.5023082 -1.5022619 -1.5019756 -1.5018169 -1.5016038 -1.4992181 -1.4987050 -1.4971864 -1.4966342 -0.2667722 -0.1878599 -0.0911418 -0.0503064 0.2401366 0.2724640 0.3626065 0.3877536 0.4408133 0.4743231 0.4900957 0.5029236 0.5071744 0.5175112 0.5244130 0.5314500 0.5462616 0.5575997 0.6945620 0.7275393 0.7517944 0.7885626 0.8069631 0.8557780 0.8886186 0.9238031 1.0615272 1.1308191 1.1993449 1.2323402 1.2656865 1.3129118 1.3256355 1.3599877 1.4032925 1.4263668 1.4450428 1.4902148 1.5291393 1.5372396 1.5616700 1.6072087 1.6149693 1.6523324 1.6648362 1.7288058 1.7444006 1.7535210 1.7768193 1.8047134 1.8591387 1.8891057 1.8982543 1.9209024 1.9662780 1.9822722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.15556 1549 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141260 -6.5141242 -6.5140932 -6.5140874 -6.5119902 -6.5119868 -6.5116717 -6.5116663 -6.5045793 -6.5045619 -6.5045403 -6.5044963 -5.7619019 -5.7618999 -3.3039645 -3.3039620 -3.2772064 -3.2772057 -3.2564888 -3.2564868 -1.5148234 -1.5145276 -1.5094761 -1.5089048 -1.5083082 -1.5082110 -1.5059439 -1.5055505 -1.5032122 -1.5029699 -1.5026414 -1.5024221 -1.5022818 -1.5020258 -1.5018878 -1.5016760 -1.4991751 -1.4986328 -1.4971756 -1.4966352 -0.2600334 -0.1815646 -0.0851147 -0.0447825 0.2457529 0.2782730 0.3661847 0.3892178 0.4389485 0.4692395 0.4848916 0.4997079 0.5081345 0.5134799 0.5228173 0.5304138 0.5456163 0.5589224 0.6776047 0.7213997 0.7390154 0.7855059 0.8071935 0.8281212 0.8610840 0.9261225 1.0603488 1.1312521 1.1742429 1.2050441 1.2563866 1.2947223 1.3531955 1.3650198 1.4004853 1.4214752 1.4494017 1.5068355 1.5274933 1.5496768 1.5755470 1.5934327 1.6118188 1.6577052 1.6751656 1.7275602 1.7443516 1.7707762 1.7904811 1.8081535 1.8449551 1.9010242 1.9246368 1.9457300 1.9703068 1.9830248 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.17778 1550 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141346 -6.5141304 -6.5141014 -6.5140988 -6.5119866 -6.5119858 -6.5116717 -6.5116659 -6.5045788 -6.5045571 -6.5045383 -6.5044967 -5.7618978 -5.7618958 -3.3040380 -3.3040356 -3.2771996 -3.2771987 -3.2564827 -3.2564808 -1.5144012 -1.5141817 -1.5096638 -1.5090629 -1.5077781 -1.5076993 -1.5061038 -1.5056947 -1.5032484 -1.5029323 -1.5026887 -1.5025219 -1.5022528 -1.5021396 -1.5018466 -1.5017107 -1.4991592 -1.4985931 -1.4971143 -1.4966323 -0.2522873 -0.1743572 -0.0782215 -0.0385062 0.2520487 0.2847786 0.3691180 0.3910772 0.4363962 0.4626713 0.4784220 0.4942307 0.5041476 0.5118363 0.5235784 0.5276916 0.5452900 0.5601050 0.6646997 0.7057367 0.7351773 0.7792602 0.7956385 0.8177727 0.8380696 0.9292636 1.0565580 1.1240812 1.1561703 1.1800935 1.2385471 1.2734009 1.3494654 1.3871860 1.4028670 1.4057783 1.4733214 1.5145032 1.5211724 1.5590600 1.5784994 1.5936083 1.6297499 1.6585963 1.6897704 1.7242021 1.7426624 1.7749990 1.7974992 1.8152094 1.8492638 1.9176471 1.9499136 1.9534173 1.9778014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.20000 1551 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141472 -6.5141384 -6.5141128 -6.5141104 -6.5119886 -6.5119863 -6.5116738 -6.5116670 -6.5045773 -6.5045565 -6.5045382 -6.5044989 -5.7618933 -5.7618914 -3.3041169 -3.3041150 -3.2771929 -3.2771916 -3.2564764 -3.2564746 -1.5139981 -1.5138314 -1.5098852 -1.5093240 -1.5072361 -1.5071361 -1.5062785 -1.5058864 -1.5033626 -1.5029675 -1.5028860 -1.5025377 -1.5023076 -1.5021156 -1.5018204 -1.5016946 -1.4991448 -1.4985959 -1.4971126 -1.4966326 -0.2435495 -0.1662697 -0.0704969 -0.0315331 0.2589015 0.2918501 0.3703342 0.3937686 0.4318638 0.4534729 0.4713651 0.4871231 0.4996641 0.5117751 0.5225293 0.5246897 0.5453323 0.5610565 0.6558124 0.6896513 0.7335775 0.7627491 0.7771435 0.8205883 0.8264567 0.9320960 1.0489991 1.1045370 1.1504597 1.1593988 1.2167996 1.2514351 1.3488715 1.3622704 1.4008916 1.4269591 1.4819188 1.5122348 1.5315645 1.5710028 1.5752864 1.6056209 1.6428286 1.6724435 1.6888232 1.7351469 1.7495557 1.7718919 1.7878388 1.8199380 1.8838642 1.9250061 1.9456093 1.9824810 1.9937415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.22222 1552 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141442 -6.5141267 -6.5141218 -6.5119888 -6.5119857 -6.5116727 -6.5116680 -6.5045777 -6.5045541 -6.5045375 -6.5044997 -5.7618886 -5.7618869 -3.3041987 -3.3041975 -3.2771853 -3.2771838 -3.2564694 -3.2564682 -1.5135749 -1.5134445 -1.5100753 -1.5095479 -1.5068034 -1.5066333 -1.5063225 -1.5059973 -1.5035069 -1.5031234 -1.5030548 -1.5025698 -1.5024392 -1.5020001 -1.5017657 -1.5015722 -1.4991322 -1.4986013 -1.4970872 -1.4966393 -0.2338411 -0.1573444 -0.0619856 -0.0239383 0.2661179 0.2992817 0.3686759 0.3975346 0.4220472 0.4439613 0.4650392 0.4806631 0.4962833 0.5101692 0.5167484 0.5241645 0.5455865 0.5618374 0.6502839 0.6769846 0.7280057 0.7465650 0.7572834 0.8238589 0.8270213 0.9337565 1.0373195 1.0810092 1.1417622 1.1495360 1.1958262 1.2311106 1.3297078 1.3561200 1.3980258 1.4206884 1.4770443 1.5350008 1.5353867 1.5719824 1.5911958 1.6234401 1.6343298 1.6836833 1.7079338 1.7375974 1.7460965 1.7829293 1.7985153 1.8241830 1.9128664 1.9218347 1.9541701 1.9971279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.24444 1553 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141653 -6.5141529 -6.5141366 -6.5141333 -6.5119900 -6.5119851 -6.5116714 -6.5116673 -6.5045766 -6.5045495 -6.5045361 -6.5044994 -5.7618838 -5.7618821 -3.3042835 -3.3042818 -3.2771774 -3.2771759 -3.2564617 -3.2564613 -1.5131846 -1.5130661 -1.5102805 -1.5097977 -1.5067577 -1.5063664 -1.5058978 -1.5057941 -1.5036577 -1.5033041 -1.5032013 -1.5027328 -1.5024229 -1.5019467 -1.5015809 -1.5013930 -1.4990833 -1.4985718 -1.4970648 -1.4966701 -0.2231890 -0.1476391 -0.0527474 -0.0158232 0.2733551 0.3067049 0.3633459 0.4011839 0.4067825 0.4371572 0.4597205 0.4752984 0.4933639 0.5063520 0.5103350 0.5225085 0.5458947 0.5625617 0.6472757 0.6683172 0.7142745 0.7339304 0.7445459 0.8279155 0.8322104 0.9331063 1.0229311 1.0583983 1.1249528 1.1476601 1.1791198 1.2148610 1.3018900 1.3597843 1.3873693 1.4043754 1.4694019 1.5351280 1.5545755 1.5874617 1.5993837 1.6093576 1.6677197 1.6833479 1.7183776 1.7273448 1.7717154 1.7836032 1.8275280 1.8382091 1.9025542 1.9360993 1.9751688 1.9973168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.26667 1554 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141589 -6.5141471 -6.5141414 -6.5119891 -6.5119840 -6.5116703 -6.5116663 -6.5045760 -6.5045461 -6.5045344 -6.5044980 -5.7618790 -5.7618774 -3.3043679 -3.3043662 -3.2771694 -3.2771679 -3.2564546 -3.2564543 -1.5127861 -1.5126681 -1.5104608 -1.5100128 -1.5068963 -1.5064963 -1.5053224 -1.5051969 -1.5038233 -1.5034738 -1.5033737 -1.5028998 -1.5023594 -1.5019053 -1.5013451 -1.5011568 -1.4990437 -1.4985529 -1.4970362 -1.4966747 -0.2116284 -0.1372312 -0.0428626 -0.0073248 0.2799125 0.3133082 0.3543729 0.3875148 0.4063817 0.4317107 0.4557395 0.4706357 0.4906483 0.5004225 0.5041667 0.5194260 0.5461724 0.5632074 0.6460300 0.6631309 0.7000738 0.7173800 0.7427618 0.8324430 0.8386730 0.9287462 1.0084405 1.0384727 1.1051406 1.1449037 1.1674780 1.2041471 1.2757895 1.3592030 1.3645013 1.3970397 1.4636914 1.5298921 1.5573757 1.5850219 1.6018151 1.6293177 1.6797930 1.7052610 1.7085417 1.7369759 1.7822895 1.8170197 1.8323952 1.8617758 1.9108326 1.9333372 1.9752464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.28889 1555 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141828 -6.5141685 -6.5141522 -6.5141512 -6.5119851 -6.5119821 -6.5116687 -6.5116654 -6.5045739 -6.5045414 -6.5045326 -6.5044969 -5.7618742 -5.7618727 -3.3044518 -3.3044492 -3.2771612 -3.2771600 -3.2564477 -3.2564468 -1.5124568 -1.5123370 -1.5106025 -1.5102054 -1.5070729 -1.5066778 -1.5047362 -1.5045975 -1.5039839 -1.5036488 -1.5035204 -1.5030688 -1.5022978 -1.5018624 -1.5010880 -1.5009233 -1.4989951 -1.4985210 -1.4969641 -1.4966584 -0.1992060 -0.1262291 -0.0324387 0.0013732 0.2841162 0.3169027 0.3447879 0.3706183 0.4070249 0.4286243 0.4533595 0.4660558 0.4872129 0.4936815 0.4987960 0.5152089 0.5463939 0.5635397 0.6459745 0.6602740 0.6894180 0.7042180 0.7424651 0.8356092 0.8462818 0.9197922 0.9959681 1.0223157 1.0832836 1.1399146 1.1611164 1.1966895 1.2539582 1.3355620 1.3519152 1.3991625 1.4586827 1.5207571 1.5556172 1.5670652 1.6094443 1.6439756 1.6955617 1.6966179 1.7254983 1.7729675 1.7795462 1.8377734 1.8590932 1.8653876 1.9216101 1.9478286 1.9738198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.31111 1556 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141779 -6.5141648 -6.5141583 -6.5119861 -6.5119837 -6.5116644 -6.5116630 -6.5045734 -6.5045403 -6.5045291 -6.5044933 -5.7618697 -5.7618681 -3.3045332 -3.3045296 -3.2771533 -3.2771530 -3.2564410 -3.2564397 -1.5121402 -1.5119659 -1.5107821 -1.5104388 -1.5072089 -1.5068459 -1.5043557 -1.5040794 -1.5040134 -1.5038214 -1.5035818 -1.5032290 -1.5022582 -1.5018432 -1.5007865 -1.5006286 -1.4989474 -1.4985072 -1.4969949 -1.4966423 -0.1859819 -0.1147836 -0.0216217 0.0100253 0.2822157 0.3143340 0.3412399 0.3556180 0.4033332 0.4290060 0.4523698 0.4611519 0.4801583 0.4900528 0.4944569 0.5105171 0.5465185 0.5632734 0.6466845 0.6583656 0.6831826 0.6956624 0.7423104 0.8361697 0.8545403 0.9071356 0.9857969 1.0107145 1.0614304 1.1331346 1.1591531 1.1870649 1.2401280 1.3071648 1.3383108 1.4071786 1.4505698 1.5116493 1.5430041 1.5594393 1.6161345 1.6412157 1.6921213 1.7140409 1.7442084 1.7773474 1.8168467 1.8470139 1.8578051 1.8995731 1.9177189 1.9636618 1.9896193 1.9966467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.33333 1557 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141936 -6.5141868 -6.5141727 -6.5141675 -6.5119881 -6.5119838 -6.5116654 -6.5116611 -6.5045728 -6.5045398 -6.5045291 -6.5044921 -5.7618652 -5.7618639 -3.3046087 -3.3046065 -3.2771463 -3.2771461 -3.2564344 -3.2564339 -1.5118987 -1.5117047 -1.5109053 -1.5106590 -1.5073675 -1.5070115 -1.5043913 -1.5041078 -1.5039504 -1.5037493 -1.5033076 -1.5031252 -1.5022191 -1.5018478 -1.5005275 -1.5003848 -1.4989011 -1.4985204 -1.4969662 -1.4966537 -0.1720396 -0.1031101 -0.0106140 0.0183168 0.2715280 0.3073715 0.3421049 0.3456000 0.3977206 0.4298845 0.4520793 0.4562670 0.4723596 0.4885837 0.4910410 0.5062206 0.5465172 0.5622320 0.6478554 0.6566677 0.6802209 0.6924001 0.7420856 0.8329592 0.8626496 0.8933362 0.9770330 1.0040604 1.0411588 1.1266598 1.1580510 1.1734652 1.2356525 1.2790582 1.3246684 1.4171160 1.4379044 1.5003489 1.5338811 1.5513336 1.6195376 1.6431151 1.6893964 1.7212815 1.7424588 1.8049923 1.8382430 1.8564021 1.8746725 1.8974259 1.9406077 1.9709799 1.9765451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.31818 0.35556 1558 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142032 -6.5141976 -6.5141816 -6.5141793 -6.5119875 -6.5119840 -6.5116656 -6.5116580 -6.5045741 -6.5045336 -6.5045288 -6.5044909 -5.7618612 -5.7618600 -3.3046794 -3.3046770 -3.2771389 -3.2771387 -3.2564285 -3.2564278 -1.5117647 -1.5114658 -1.5110858 -1.5107162 -1.5075065 -1.5071823 -1.5045403 -1.5042540 -1.5041197 -1.5038628 -1.5028016 -1.5027742 -1.5021655 -1.5018207 -1.5002819 -1.5001529 -1.4988540 -1.4985112 -1.4969049 -1.4966362 -0.1574886 -0.0915222 0.0003062 0.0258645 0.2561864 0.2951589 0.3404649 0.3442121 0.3924928 0.4288427 0.4506475 0.4523366 0.4687120 0.4867428 0.4888888 0.5031417 0.5463656 0.5604037 0.6492820 0.6554490 0.6783007 0.6945526 0.7418735 0.8252342 0.8688593 0.8815800 0.9693188 1.0019926 1.0239870 1.1189907 1.1553067 1.1614842 1.2363277 1.2526450 1.3134122 1.4195063 1.4296672 1.4849896 1.5318749 1.5413625 1.6219713 1.6517910 1.6847685 1.7244957 1.7315342 1.8274389 1.8466325 1.8631647 1.8961392 1.9043265 1.9508924 1.9679707 1.9968389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.37778 1559 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142063 -6.5142036 -6.5141893 -6.5141825 -6.5119875 -6.5119850 -6.5116646 -6.5116597 -6.5045734 -6.5045338 -6.5045292 -6.5044893 -5.7618575 -5.7618566 -3.3047414 -3.3047406 -3.2771335 -3.2771333 -3.2564232 -3.2564226 -1.5117751 -1.5112489 -1.5112221 -1.5106985 -1.5076065 -1.5073187 -1.5046600 -1.5043878 -1.5042522 -1.5039895 -1.5023923 -1.5023449 -1.5020439 -1.5017760 -1.5000508 -1.4999104 -1.4988119 -1.4985104 -1.4968893 -1.4966406 -0.1424805 -0.0804809 0.0107517 0.0322749 0.2407037 0.2794165 0.3366240 0.3448444 0.3888067 0.4263864 0.4472330 0.4503396 0.4703785 0.4841740 0.4876182 0.5015670 0.5460457 0.5578931 0.6507786 0.6550211 0.6771052 0.7001231 0.7419986 0.8136789 0.8654282 0.8791052 0.9633279 1.0016027 1.0134068 1.1063975 1.1524015 1.1548837 1.2220877 1.2454089 1.3051490 1.4052632 1.4322622 1.4745280 1.5166908 1.5469574 1.6246637 1.6623394 1.6784893 1.7167175 1.7298011 1.8288959 1.8467705 1.8736559 1.9031184 1.9220184 1.9629298 1.9788623 1.9997336 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 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= 0.20833 0.31818 0.40000 1560 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142134 -6.5142105 -6.5141923 -6.5141886 -6.5119860 -6.5119834 -6.5116609 -6.5116591 -6.5045734 -6.5045343 -6.5045250 -6.5044867 -5.7618542 -5.7618535 -3.3047962 -3.3047947 -3.2771281 -3.2771279 -3.2564184 -3.2564179 -1.5117566 -1.5113783 -1.5110457 -1.5105871 -1.5076381 -1.5074238 -1.5047775 -1.5045407 -1.5043553 -1.5040955 -1.5022652 -1.5019989 -1.5018369 -1.5017170 -1.4997846 -1.4996709 -1.4987647 -1.4984714 -1.4968545 -1.4966360 -0.1272272 -0.0706609 0.0201896 0.0372872 0.2272544 0.2634296 0.3297189 0.3436596 0.3875616 0.4239952 0.4446476 0.4500326 0.4742104 0.4817000 0.4864386 0.5011229 0.5455730 0.5549009 0.6522310 0.6552302 0.6769167 0.7068980 0.7430724 0.8003402 0.8553772 0.8808709 0.9602838 0.9964571 1.0158249 1.0901105 1.1441875 1.1585068 1.1967494 1.2522677 1.2990513 1.3924820 1.4230340 1.4782848 1.4973073 1.5584304 1.6235876 1.6674912 1.6795695 1.7056230 1.7308282 1.8243241 1.8421262 1.8791179 1.8977143 1.9433509 1.9654182 1.9988806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.20833 0.31818 0.42222 1561 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142161 -6.5141975 -6.5141967 -6.5119856 -6.5119832 -6.5116610 -6.5116596 -6.5045734 -6.5045345 -6.5045230 -6.5044859 -5.7618517 -5.7618511 -3.3048413 -3.3048403 -3.2771241 -3.2771238 -3.2564145 -3.2564141 -1.5118157 -1.5114982 -1.5109079 -1.5104981 -1.5077300 -1.5075798 -1.5048561 -1.5046592 -1.5044567 -1.5041995 -1.5022117 -1.5018477 -1.5015787 -1.5015068 -1.4996073 -1.4995093 -1.4987238 -1.4984727 -1.4968331 -1.4966512 -0.1120282 -0.0630042 0.0279360 0.0410041 0.2167408 0.2491912 0.3216388 0.3384390 0.3895124 0.4214600 0.4447151 0.4508076 0.4767878 0.4808046 0.4854378 0.5011329 0.5449862 0.5517365 0.6535433 0.6557380 0.6777359 0.7128714 0.7460272 0.7874350 0.8444036 0.8799352 0.9609129 0.9926431 1.0237695 1.0742833 1.1340617 1.1664873 1.1720051 1.2600773 1.2942832 1.3829774 1.4085368 1.4773148 1.4911278 1.5720072 1.6144931 1.6691496 1.6837208 1.7014526 1.7299600 1.8133024 1.8421559 1.8824383 1.8922435 1.9428851 1.9663276 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 91 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 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.44444 1562 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142180 -6.5142039 -6.5141999 -6.5119850 -6.5119810 -6.5116598 -6.5116583 -6.5045733 -6.5045345 -6.5045213 -6.5044849 -5.7618496 -5.7618492 -3.3048761 -3.3048747 -3.2771206 -3.2771204 -3.2564115 -3.2564112 -1.5118429 -1.5115795 -1.5108051 -1.5104220 -1.5077656 -1.5076119 -1.5049207 -1.5047501 -1.5045211 -1.5042867 -1.5021896 -1.5018224 -1.5013507 -1.5012817 -1.4994547 -1.4993667 -1.4986856 -1.4984736 -1.4968051 -1.4966497 -0.0973116 -0.0586559 0.0333755 0.0438893 0.2092539 0.2379888 0.3145128 0.3304242 0.3938725 0.4181634 0.4466065 0.4527426 0.4751794 0.4830667 0.4852218 0.5010705 0.5443585 0.5488204 0.6546672 0.6562315 0.6794119 0.7163311 0.7515647 0.7767144 0.8331870 0.8767280 0.9645088 0.9928833 1.0294084 1.0647907 1.1238973 1.1479668 1.1768019 1.2639576 1.2935907 1.3731255 1.3995864 1.4582111 1.5068612 1.5865886 1.5996467 1.6665269 1.6821087 1.7122938 1.7266794 1.7981404 1.8472705 1.8831163 1.8894879 1.9297861 1.9740513 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 91 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 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.31818 0.46667 1563 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142242 -6.5142063 -6.5141995 -6.5119859 -6.5119801 -6.5116607 -6.5116583 -6.5045726 -6.5045345 -6.5045208 -6.5044839 -5.7618482 -5.7618480 -3.3048990 -3.3048987 -3.2771185 -3.2771183 -3.2564097 -3.2564089 -1.5118508 -1.5116350 -1.5107489 -1.5103757 -1.5078222 -1.5077235 -1.5049672 -1.5047933 -1.5045598 -1.5043257 -1.5021726 -1.5017742 -1.5011842 -1.5011289 -1.4993481 -1.4993047 -1.4986635 -1.4984495 -1.4967774 -1.4966810 -0.0836942 -0.0586195 0.0365804 0.0460887 0.2044380 0.2305638 0.3098996 0.3223055 0.3991989 0.4141599 0.4483204 0.4558923 0.4726804 0.4833823 0.4872391 0.5007129 0.5437955 0.5466128 0.6555495 0.6565144 0.6814563 0.7170779 0.7586897 0.7693409 0.8228697 0.8731344 0.9691272 0.9968703 1.0245190 1.0698073 1.1151446 1.1259505 1.1867023 1.2603726 1.3005618 1.3594712 1.4014636 1.4403655 1.5239787 1.5810277 1.6033791 1.6527372 1.6898767 1.7195653 1.7280349 1.7819124 1.8550941 1.8804820 1.8901881 1.9158167 1.9843394 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 91 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.31818 0.48889 1564 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142260 -6.5142067 -6.5142009 -6.5119869 -6.5119792 -6.5116606 -6.5116589 -6.5045728 -6.5045342 -6.5045221 -6.5044839 -5.7618475 -5.7618474 -3.3049109 -3.3049105 -3.2771174 -3.2771173 -3.2564088 -3.2564081 -1.5118283 -1.5116532 -1.5107186 -1.5103505 -1.5078429 -1.5077373 -1.5049929 -1.5048116 -1.5046046 -1.5043607 -1.5021790 -1.5017578 -1.5010989 -1.5010549 -1.4992937 -1.4992663 -1.4986631 -1.4984546 -1.4967683 -1.4967027 -0.0720706 -0.0631668 0.0381187 0.0472433 0.2020314 0.2269868 0.3082832 0.3167433 0.4045765 0.4096081 0.4491458 0.4587773 0.4705763 0.4831751 0.4888848 0.5002837 0.5434360 0.5454556 0.6561562 0.6565088 0.6829537 0.7166177 0.7642408 0.7657115 0.8159544 0.8708716 0.9723508 1.0041165 1.0140071 1.0845470 1.1027642 1.1128285 1.1934522 1.2553905 1.3094234 1.3476335 1.4102084 1.4247331 1.5410117 1.5636784 1.6194270 1.6367854 1.6986970 1.7128068 1.7413912 1.7672979 1.8633461 1.8753575 1.8937601 1.9049394 1.9933099 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.00000 1565 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140917 -6.5140552 -6.5140503 -6.5119944 -6.5119847 -6.5116762 -6.5116721 -6.5045780 -6.5045703 -6.5045432 -6.5044994 -5.7619170 -5.7619150 -3.3036981 -3.3036938 -3.2772317 -3.2772306 -3.2565118 -3.2565084 -1.5162727 -1.5160401 -1.5102468 -1.5101502 -1.5086374 -1.5082039 -1.5053790 -1.5050306 -1.5035664 -1.5032234 -1.5027239 -1.5023015 -1.5017568 -1.5015659 -1.5014633 -1.5012877 -1.4991477 -1.4988402 -1.4972043 -1.4966914 -0.2782000 -0.2174946 -0.1035450 -0.0700125 0.2303003 0.2589701 0.3580395 0.3899350 0.4395452 0.4882738 0.4947267 0.5005613 0.5081945 0.5151660 0.5278199 0.5340536 0.5466904 0.5539541 0.7173675 0.7480172 0.8040628 0.8134560 0.8843815 0.8955177 1.0056241 1.0268919 1.0463030 1.0968000 1.1519762 1.1794872 1.2970807 1.3150579 1.3497290 1.3960210 1.4410671 1.4577505 1.4644375 1.4932158 1.5098793 1.5566869 1.5687103 1.5832516 1.6008971 1.6374686 1.6436705 1.6457310 1.6944890 1.7210261 1.7698551 1.7903212 1.8189785 1.8389967 1.8935608 1.8977177 1.9462953 1.9890494 1.9962413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1215.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.02222 1566 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140903 -6.5140552 -6.5140497 -6.5119951 -6.5119828 -6.5116743 -6.5116717 -6.5045773 -6.5045695 -6.5045429 -6.5044993 -5.7619166 -5.7619147 -3.3037036 -3.3036998 -3.2772311 -3.2772300 -3.2565111 -3.2565078 -1.5162026 -1.5159591 -1.5101896 -1.5100930 -1.5086531 -1.5082032 -1.5053835 -1.5050229 -1.5035388 -1.5031916 -1.5027135 -1.5022998 -1.5017462 -1.5015716 -1.5014582 -1.5012914 -1.4991690 -1.4988388 -1.4971590 -1.4966760 -0.2776784 -0.2169944 -0.1030753 -0.0695684 0.2307525 0.2594366 0.3584613 0.3900903 0.4393311 0.4870010 0.4952108 0.5014081 0.5078492 0.5147900 0.5281112 0.5342208 0.5467148 0.5538568 0.7174591 0.7481517 0.8012280 0.8116710 0.8772802 0.8976391 0.9978955 1.0204934 1.0478667 1.0976980 1.1584426 1.1866326 1.3006051 1.3141825 1.3509113 1.3974021 1.4273511 1.4422145 1.4782562 1.4938946 1.5132004 1.5477470 1.5749227 1.5898159 1.5991339 1.6270446 1.6429020 1.6544458 1.6989839 1.7288697 1.7737935 1.7873108 1.8022593 1.8539104 1.8917831 1.9039962 1.9449836 1.9874086 1.9973420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.04444 1567 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140968 -6.5140570 -6.5140549 -6.5119950 -6.5119859 -6.5116733 -6.5116708 -6.5045768 -6.5045711 -6.5045434 -6.5044992 -5.7619156 -5.7619137 -3.3037219 -3.3037172 -3.2772294 -3.2772285 -3.2565098 -3.2565063 -1.5161169 -1.5159044 -1.5100460 -1.5100007 -1.5087174 -1.5082818 -1.5054178 -1.5050533 -1.5035159 -1.5031836 -1.5027234 -1.5023015 -1.5018056 -1.5016844 -1.5014911 -1.5013102 -1.4991828 -1.4988014 -1.4971793 -1.4966836 -0.2761148 -0.2154953 -0.1016672 -0.0682385 0.2321039 0.2608317 0.3597201 0.3905360 0.4387103 0.4840665 0.4963904 0.5028329 0.5072634 0.5138181 0.5288754 0.5345317 0.5467845 0.5535766 0.7177008 0.7484058 0.7897390 0.8104704 0.8610971 0.9003035 0.9783239 1.0033732 1.0507011 1.0999021 1.1764109 1.2055490 1.3047882 1.3135319 1.3497408 1.4005856 1.4068198 1.4317225 1.4798118 1.4909548 1.5040345 1.5533836 1.5854370 1.5929927 1.5987842 1.6166536 1.6387735 1.6744258 1.7061512 1.7431309 1.7690022 1.7878811 1.7958706 1.8571017 1.9080635 1.9122061 1.9389286 1.9667441 1.9932258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.06667 1568 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140972 -6.5140622 -6.5140574 -6.5119946 -6.5119861 -6.5116732 -6.5116702 -6.5045763 -6.5045703 -6.5045430 -6.5044990 -5.7619140 -5.7619121 -3.3037509 -3.3037455 -3.2772266 -3.2772259 -3.2565075 -3.2565038 -1.5159604 -1.5157139 -1.5098215 -1.5097981 -1.5087968 -1.5083663 -1.5054606 -1.5051267 -1.5034584 -1.5031211 -1.5027191 -1.5022957 -1.5018536 -1.5017409 -1.5015538 -1.5013760 -1.4991716 -1.4987930 -1.4971767 -1.4966811 -0.2735105 -0.2130005 -0.0993251 -0.0660283 0.2343436 0.2631416 0.3618006 0.3912141 0.4377428 0.4804453 0.4978574 0.5026900 0.5077122 0.5128268 0.5298736 0.5344895 0.5468884 0.5531786 0.7180551 0.7479189 0.7719844 0.8102467 0.8403602 0.9026311 0.9520681 0.9792793 1.0533102 1.1026683 1.2024806 1.2309956 1.2952451 1.3134634 1.3438900 1.3867274 1.4119797 1.4388618 1.4652151 1.4825941 1.4904889 1.5551365 1.5814422 1.6031118 1.6085934 1.6214368 1.6363803 1.6934013 1.7143371 1.7448423 1.7584334 1.7985994 1.8089647 1.8586377 1.9070112 1.9344910 1.9364721 1.9431585 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)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.08889 1569 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5141040 -6.5140703 -6.5140675 -6.5119954 -6.5119871 -6.5116743 -6.5116706 -6.5045770 -6.5045712 -6.5045426 -6.5045008 -5.7619118 -5.7619099 -3.3037908 -3.3037864 -3.2772230 -3.2772223 -3.2565042 -3.2565011 -1.5157591 -1.5155044 -1.5095968 -1.5095351 -1.5089064 -1.5085023 -1.5055605 -1.5052510 -1.5034243 -1.5030768 -1.5027331 -1.5023108 -1.5020039 -1.5018476 -1.5016471 -1.5014897 -1.4991869 -1.4987852 -1.4971718 -1.4966833 -0.2698696 -0.2095157 -0.0960565 -0.0629480 0.2374500 0.2663430 0.3646723 0.3920137 0.4365124 0.4765121 0.4979655 0.5024055 0.5076450 0.5132704 0.5307484 0.5334453 0.5469132 0.5528708 0.7183719 0.7408807 0.7571973 0.8050513 0.8231818 0.9043421 0.9227073 0.9515606 1.0554866 1.1056156 1.2301345 1.2559819 1.2790060 1.2995154 1.3399215 1.3788812 1.4257419 1.4398040 1.4589554 1.4708082 1.4851593 1.5459897 1.5757753 1.6051813 1.6182392 1.6347526 1.6440576 1.7039575 1.7226158 1.7432356 1.7564402 1.8060722 1.8376609 1.8620027 1.9005330 1.9070312 1.9531546 1.9617731 1.9924113 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= 0.20833 0.36364 0.11111 1570 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5141109 -6.5140766 -6.5140751 -6.5119959 -6.5119868 -6.5116753 -6.5116700 -6.5045783 -6.5045702 -6.5045395 -6.5045019 -5.7619089 -5.7619071 -3.3038396 -3.3038362 -3.2772184 -3.2772179 -3.2564993 -3.2564974 -1.5154791 -1.5152527 -1.5092530 -1.5091616 -1.5090331 -1.5086445 -1.5056790 -1.5053810 -1.5033351 -1.5030381 -1.5027145 -1.5023120 -1.5021325 -1.5019094 -1.5016817 -1.5015835 -1.4991908 -1.4987594 -1.4971715 -1.4967036 -0.2651968 -0.2050492 -0.0918721 -0.0590129 0.2413925 0.2704006 0.3682870 0.3927756 0.4351068 0.4723912 0.4953335 0.5034234 0.5066855 0.5152067 0.5298644 0.5320090 0.5466179 0.5530068 0.7173784 0.7227544 0.7520312 0.7876161 0.8205010 0.8901626 0.9049521 0.9252301 1.0571916 1.1085735 1.2315443 1.2632594 1.2766421 1.2977999 1.3313117 1.3827151 1.4210195 1.4374419 1.4445424 1.4792745 1.4988404 1.5413699 1.5727039 1.6013828 1.6143236 1.6375557 1.6638446 1.7158691 1.7249373 1.7403336 1.7719397 1.8131432 1.8579813 1.8647893 1.8866599 1.9079501 1.9689804 1.9735484 1.9914334 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) : 0.0 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 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.13333 1571 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141217 -6.5141175 -6.5140845 -6.5140830 -6.5119917 -6.5119890 -6.5116743 -6.5116706 -6.5045776 -6.5045677 -6.5045406 -6.5045023 -5.7619055 -5.7619038 -3.3038977 -3.3038956 -3.2772128 -3.2772125 -3.2564945 -3.2564925 -1.5151647 -1.5149443 -1.5092600 -1.5088586 -1.5087824 -1.5086971 -1.5057838 -1.5054962 -1.5032576 -1.5030266 -1.5026873 -1.5023465 -1.5022360 -1.5019755 -1.5018405 -1.5016471 -1.4991592 -1.4987701 -1.4971687 -1.4966671 -0.2594997 -0.1996125 -0.0867868 -0.0542445 0.2461261 0.2752639 0.3725648 0.3932621 0.4335912 0.4680765 0.4914443 0.5017104 0.5080663 0.5171106 0.5251378 0.5315961 0.5459387 0.5537242 0.7003865 0.7183164 0.7431045 0.7745198 0.8220453 0.8601180 0.8851104 0.9174718 1.0582203 1.1113076 1.2066925 1.2379285 1.2831188 1.3171785 1.3279527 1.3918475 1.4113944 1.4252386 1.4358095 1.4993109 1.5145783 1.5478014 1.5726699 1.5921775 1.6145208 1.6400956 1.6665898 1.7188324 1.7361882 1.7501148 1.7825453 1.8178906 1.8459980 1.8774726 1.8919107 1.9350252 1.9696725 1.9798775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.15556 1572 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141265 -6.5141258 -6.5140931 -6.5140901 -6.5119890 -6.5119869 -6.5116732 -6.5116680 -6.5045781 -6.5045612 -6.5045375 -6.5045050 -5.7619017 -5.7619001 -3.3039647 -3.3039625 -3.2772064 -3.2772061 -3.2564891 -3.2564871 -1.5148135 -1.5145717 -1.5094149 -1.5089591 -1.5083228 -1.5082483 -1.5058931 -1.5056101 -1.5031946 -1.5029918 -1.5026104 -1.5024747 -1.5022879 -1.5020568 -1.5018697 -1.5017122 -1.4991379 -1.4987018 -1.4971275 -1.4967008 -0.2527882 -0.1932213 -0.0808222 -0.0486721 0.2515867 0.2808586 0.3773460 0.3932066 0.4319194 0.4634308 0.4866257 0.4980245 0.5096411 0.5158676 0.5216207 0.5299665 0.5452289 0.5547955 0.6827082 0.7123474 0.7314011 0.7705078 0.8194211 0.8359794 0.8574195 0.9197281 1.0580859 1.1131782 1.1790021 1.2103312 1.2698399 1.3014511 1.3641679 1.3868966 1.3965962 1.4212919 1.4510299 1.5096597 1.5186988 1.5664342 1.5747744 1.5961305 1.6103254 1.6420105 1.6731238 1.7155001 1.7348230 1.7631000 1.7912130 1.8218670 1.8354969 1.9013395 1.9067509 1.9616789 1.9760403 1.9933126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.17778 1573 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141338 -6.5141291 -6.5140989 -6.5140981 -6.5119865 -6.5119860 -6.5116704 -6.5116669 -6.5045753 -6.5045576 -6.5045351 -6.5045040 -5.7618975 -5.7618960 -3.3040374 -3.3040357 -3.2771994 -3.2771991 -3.2564821 -3.2564810 -1.5143604 -1.5141967 -1.5095872 -1.5091278 -1.5077793 -1.5076851 -1.5060308 -1.5057263 -1.5032268 -1.5029442 -1.5026421 -1.5025073 -1.5022585 -1.5021845 -1.5018122 -1.5017256 -1.4990904 -1.4986481 -1.4971061 -1.4966985 -0.2450746 -0.1858974 -0.0740059 -0.0423362 0.2576813 0.2870792 0.3821645 0.3924985 0.4297832 0.4581241 0.4807221 0.4924143 0.5062102 0.5137695 0.5224587 0.5264768 0.5448690 0.5559719 0.6689107 0.6982247 0.7271371 0.7677632 0.7982263 0.8284170 0.8375826 0.9230862 1.0559202 1.1119854 1.1543155 1.1850073 1.2465542 1.2822345 1.3601891 1.3862373 1.4029192 1.4222533 1.4784895 1.5004229 1.5317116 1.5776713 1.5827412 1.5902126 1.6293622 1.6413318 1.6893744 1.7143797 1.7279082 1.7613449 1.7841444 1.8264867 1.8588396 1.9156871 1.9352748 1.9729891 1.9893919 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.20000 1574 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141440 -6.5141382 -6.5141147 -6.5141093 -6.5119882 -6.5119852 -6.5116693 -6.5116667 -6.5045754 -6.5045528 -6.5045339 -6.5045033 -5.7618930 -5.7618917 -3.3041160 -3.3041153 -3.2771921 -3.2771913 -3.2564756 -3.2564745 -1.5139611 -1.5138141 -1.5098180 -1.5093617 -1.5072298 -1.5071481 -1.5061861 -1.5058975 -1.5033509 -1.5030399 -1.5028058 -1.5025374 -1.5023570 -1.5021258 -1.5017648 -1.5016980 -1.4990694 -1.4986260 -1.4970067 -1.4967279 -0.2363763 -0.1776688 -0.0663748 -0.0352901 0.2642718 0.2937637 0.3846885 0.3926912 0.4261237 0.4517445 0.4737127 0.4847219 0.5006913 0.5135758 0.5208448 0.5237427 0.5448952 0.5571815 0.6591974 0.6837055 0.7253775 0.7589153 0.7759950 0.8135808 0.8393638 0.9262372 1.0505535 1.1017452 1.1393041 1.1640569 1.2210985 1.2596153 1.3306662 1.3888345 1.4116140 1.4227613 1.4973959 1.5083630 1.5444344 1.5782289 1.5850236 1.5968080 1.6343736 1.6630650 1.6927141 1.7166848 1.7378671 1.7551121 1.7756634 1.8317917 1.8981551 1.9205140 1.9665372 1.9781952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 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)) : 0.030 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 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.22222 1575 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141564 -6.5141482 -6.5141293 -6.5141255 -6.5119903 -6.5119848 -6.5116710 -6.5116675 -6.5045759 -6.5045491 -6.5045340 -6.5045034 -5.7618885 -5.7618871 -3.3041996 -3.3041977 -3.2771847 -3.2771837 -3.2564689 -3.2564677 -1.5135882 -1.5134584 -1.5100283 -1.5096395 -1.5068082 -1.5066434 -1.5062964 -1.5060484 -1.5035146 -1.5031952 -1.5030025 -1.5026473 -1.5023763 -1.5020227 -1.5017143 -1.5015819 -1.4990529 -1.4986141 -1.4969744 -1.4967356 -0.2267151 -0.1685731 -0.0579778 -0.0276068 0.2711371 0.3006538 0.3811695 0.3963154 0.4188263 0.4450437 0.4666955 0.4768980 0.4965283 0.5111045 0.5153949 0.5235356 0.5451355 0.5585264 0.6530204 0.6725585 0.7212681 0.7434163 0.7578445 0.8085865 0.8438236 0.9283125 1.0412355 1.0819632 1.1342630 1.1483467 1.1973778 1.2359786 1.3012759 1.3837193 1.4070263 1.4199635 1.4992040 1.5370982 1.5507611 1.5749876 1.5953385 1.6152287 1.6290544 1.6793531 1.6924941 1.7232393 1.7344119 1.7699480 1.7922214 1.8375329 1.9192455 1.9374568 1.9739546 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.36364 0.24444 1576 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141641 -6.5141532 -6.5141362 -6.5141330 -6.5119897 -6.5119831 -6.5116690 -6.5116660 -6.5045710 -6.5045475 -6.5045324 -6.5045032 -5.7618836 -5.7618823 -3.3042832 -3.3042818 -3.2771769 -3.2771757 -3.2564617 -3.2564608 -1.5131540 -1.5130668 -1.5102199 -1.5098552 -1.5067128 -1.5064088 -1.5058746 -1.5057730 -1.5036450 -1.5033450 -1.5031857 -1.5027881 -1.5023329 -1.5019638 -1.5015332 -1.5014003 -1.4990155 -1.4985933 -1.4969220 -1.4966937 -0.2161195 -0.1586608 -0.0488794 -0.0193821 0.2778855 0.3072854 0.3733899 0.3972538 0.4098757 0.4397167 0.4608043 0.4703714 0.4931020 0.5055785 0.5106756 0.5219096 0.5454684 0.5601028 0.6495459 0.6652600 0.7111676 0.7276621 0.7466026 0.8106455 0.8484334 0.9282227 1.0288118 1.0604365 1.1284749 1.1381177 1.1791422 1.2134738 1.2731669 1.3639468 1.4041650 1.4175120 1.4935748 1.5475412 1.5582509 1.5820228 1.6002307 1.6187747 1.6589799 1.6792964 1.6975123 1.7045386 1.7651692 1.7811011 1.8340883 1.8434327 1.9139551 1.9574407 1.9880294 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.26667 1577 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141608 -6.5141481 -6.5141422 -6.5119878 -6.5119824 -6.5116680 -6.5116649 -6.5045714 -6.5045432 -6.5045308 -6.5045013 -5.7618788 -5.7618776 -3.3043676 -3.3043666 -3.2771690 -3.2771670 -3.2564545 -3.2564536 -1.5127519 -1.5126640 -1.5104130 -1.5100753 -1.5068511 -1.5065539 -1.5053058 -1.5051830 -1.5038258 -1.5035334 -1.5033492 -1.5029564 -1.5022673 -1.5019021 -1.5013148 -1.5011736 -1.4989769 -1.4985637 -1.4969045 -1.4966700 -0.2046269 -0.1479999 -0.0391676 -0.0107480 0.2837268 0.3127027 0.3627546 0.3849405 0.4105263 0.4353070 0.4563257 0.4656108 0.4900224 0.4994465 0.5049469 0.5186594 0.5458422 0.5618017 0.6479807 0.6611897 0.6984635 0.7122931 0.7434661 0.8155087 0.8525799 0.9246403 1.0156504 1.0409754 1.1128839 1.1347516 1.1685826 1.1939744 1.2476215 1.3385617 1.3922688 1.4226224 1.4869883 1.5387818 1.5618509 1.5708985 1.6211804 1.6295497 1.6741858 1.6910159 1.6936505 1.7217587 1.7712825 1.8223830 1.8483807 1.8725173 1.9130732 1.9547885 1.9868758 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.28889 1578 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141781 -6.5141694 -6.5141580 -6.5141537 -6.5119864 -6.5119811 -6.5116653 -6.5116627 -6.5045698 -6.5045431 -6.5045286 -6.5044981 -5.7618740 -5.7618729 -3.3044513 -3.3044505 -3.2771606 -3.2771594 -3.2564476 -3.2564466 -1.5124010 -1.5123136 -1.5105930 -1.5102614 -1.5069942 -1.5067277 -1.5047707 -1.5046089 -1.5039767 -1.5037010 -1.5034895 -1.5031494 -1.5022561 -1.5018786 -1.5010316 -1.5009210 -1.4989317 -1.4985362 -1.4969298 -1.4966360 -0.1922872 -0.1366845 -0.0289607 -0.0018821 0.2868763 0.3148501 0.3523273 0.3689754 0.4124251 0.4317944 0.4536535 0.4621473 0.4868992 0.4933732 0.4986011 0.5141492 0.5462204 0.5633113 0.6476995 0.6592105 0.6879817 0.6997610 0.7435826 0.8210779 0.8558647 0.9166468 1.0039651 1.0252157 1.0924329 1.1319171 1.1624778 1.1787727 1.2269750 1.3123317 1.3743306 1.4306235 1.4786019 1.5272137 1.5552443 1.5611149 1.6307826 1.6390632 1.6820337 1.6857665 1.7206645 1.7636800 1.7762270 1.8487024 1.8689834 1.8845746 1.9403174 1.9421857 1.9820933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.31111 1579 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141800 -6.5141646 -6.5141595 -6.5119856 -6.5119846 -6.5116662 -6.5116627 -6.5045710 -6.5045416 -6.5045272 -6.5044988 -5.7618695 -5.7618683 -3.3045331 -3.3045304 -3.2771530 -3.2771525 -3.2564414 -3.2564400 -1.5121199 -1.5119835 -1.5107540 -1.5105041 -1.5071731 -1.5069030 -1.5043388 -1.5041309 -1.5040045 -1.5038644 -1.5035602 -1.5032919 -1.5022182 -1.5018629 -1.5007797 -1.5006705 -1.4988938 -1.4985334 -1.4969181 -1.4966548 -0.1791654 -0.1248445 -0.0184190 0.0069791 0.2838420 0.3113129 0.3468426 0.3550739 0.4107066 0.4302977 0.4527351 0.4591838 0.4819417 0.4885077 0.4934914 0.5091592 0.5465625 0.5642922 0.6482637 0.6579967 0.6811247 0.6916895 0.7448329 0.8255888 0.8583324 0.9048135 0.9942811 1.0140550 1.0710963 1.1262652 1.1575084 1.1666731 1.2146759 1.2869162 1.3543534 1.4373399 1.4669959 1.5130557 1.5480503 1.5536301 1.6308150 1.6492058 1.6845092 1.6910169 1.7500582 1.7839291 1.8116325 1.8495246 1.8857016 1.9082667 1.9289620 1.9683702 1.9886583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.33333 1580 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141936 -6.5141869 -6.5141729 -6.5141680 -6.5119862 -6.5119835 -6.5116646 -6.5116618 -6.5045700 -6.5045405 -6.5045247 -6.5044972 -5.7618651 -5.7618641 -3.3046087 -3.3046067 -3.2771459 -3.2771454 -3.2564347 -3.2564336 -1.5118735 -1.5117076 -1.5108868 -1.5107104 -1.5073336 -1.5070458 -1.5043806 -1.5041390 -1.5039815 -1.5037910 -1.5032740 -1.5031357 -1.5021754 -1.5018109 -1.5005136 -1.5004046 -1.4988537 -1.4985184 -1.4968949 -1.4966585 -0.1653508 -0.1126646 -0.0077660 0.0155257 0.2727236 0.3020839 0.3450909 0.3474286 0.4061360 0.4295650 0.4526244 0.4564600 0.4755459 0.4862181 0.4898297 0.5047054 0.5467989 0.5645147 0.6493082 0.6567887 0.6770606 0.6889498 0.7466293 0.8266886 0.8607577 0.8914137 0.9857582 1.0076698 1.0507936 1.1169556 1.1494306 1.1598642 1.2112466 1.2633206 1.3347922 1.4348647 1.4574785 1.4993142 1.5369093 1.5528486 1.6320734 1.6616088 1.6853281 1.6978026 1.7557792 1.8171714 1.8353350 1.8681437 1.8892575 1.9101619 1.9438135 1.9695516 1.9926983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.35556 1581 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5141943 -6.5141795 -6.5141769 -6.5119851 -6.5119833 -6.5116631 -6.5116601 -6.5045690 -6.5045386 -6.5045205 -6.5044939 -5.7618610 -5.7618601 -3.3046789 -3.3046765 -3.2771391 -3.2771385 -3.2564284 -3.2564270 -1.5117381 -1.5114640 -1.5110460 -1.5107738 -1.5074587 -1.5071975 -1.5045143 -1.5042742 -1.5041054 -1.5038446 -1.5027860 -1.5027561 -1.5021158 -1.5017638 -1.5002498 -1.5001484 -1.4988096 -1.4984722 -1.4968747 -1.4966488 -0.1509634 -0.1004125 0.0026907 0.0233717 0.2572780 0.2878029 0.3432129 0.3456432 0.4009511 0.4282418 0.4515329 0.4537396 0.4727642 0.4843651 0.4873250 0.5016465 0.5468919 0.5638927 0.6505977 0.6558330 0.6745236 0.6909337 0.7488173 0.8223978 0.8627433 0.8802414 0.9776592 1.0049636 1.0332479 1.1036369 1.1411846 1.1571574 1.2127716 1.2427600 1.3174991 1.4197675 1.4489845 1.4947960 1.5190912 1.5605958 1.6363434 1.6748303 1.6858438 1.7036471 1.7495536 1.8343457 1.8498972 1.8934222 1.9045502 1.9074942 1.9479689 1.9769537 1.9863637 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= 0.20833 0.36364 0.37778 1582 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142058 -6.5142026 -6.5141893 -6.5141813 -6.5119853 -6.5119839 -6.5116628 -6.5116590 -6.5045702 -6.5045389 -6.5045182 -6.5044924 -5.7618573 -5.7618566 -3.3047412 -3.3047403 -3.2771332 -3.2771327 -3.2564232 -3.2564219 -1.5117274 -1.5112784 -1.5111473 -1.5107372 -1.5075765 -1.5073257 -1.5046587 -1.5044448 -1.5042322 -1.5039819 -1.5023685 -1.5023482 -1.5020177 -1.5017601 -1.4999983 -1.4998783 -1.4987701 -1.4984762 -1.4968641 -1.4966437 -0.1361700 -0.0884826 0.0125264 0.0300960 0.2415404 0.2713062 0.3388838 0.3451389 0.3967455 0.4268390 0.4495679 0.4509936 0.4746844 0.4821104 0.4857610 0.5002422 0.5468078 0.5624596 0.6519201 0.6555234 0.6733767 0.6955464 0.7514215 0.8131797 0.8586075 0.8778170 0.9701271 1.0018515 1.0223811 1.0875250 1.1360589 1.1550694 1.2113704 1.2305131 1.3038489 1.4012738 1.4338801 1.4944108 1.5066739 1.5716256 1.6415724 1.6844969 1.6887938 1.7085020 1.7403127 1.8327805 1.8568779 1.8987304 1.9073027 1.9337771 1.9576103 1.9747350 1.9878479 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)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.40000 1583 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142124 -6.5142090 -6.5141928 -6.5141870 -6.5119860 -6.5119835 -6.5116611 -6.5116596 -6.5045704 -6.5045393 -6.5045176 -6.5044897 -5.7618542 -5.7618535 -3.3047957 -3.3047947 -3.2771280 -3.2771276 -3.2564184 -3.2564176 -1.5117322 -1.5113949 -1.5110155 -1.5106357 -1.5076158 -1.5074591 -1.5047900 -1.5045769 -1.5043232 -1.5041208 -1.5021974 -1.5020062 -1.5018037 -1.5016785 -1.4997648 -1.4996923 -1.4987219 -1.4984697 -1.4968466 -1.4966633 -0.1212061 -0.0774594 0.0211702 0.0353653 0.2276427 0.2552516 0.3316046 0.3425399 0.3950167 0.4256159 0.4482105 0.4497286 0.4774359 0.4808877 0.4846162 0.5000805 0.5465707 0.5603503 0.6531832 0.6557526 0.6736161 0.7010500 0.7545257 0.8013234 0.8500460 0.8809907 0.9640482 0.9941227 1.0213944 1.0721140 1.1291331 1.1564115 1.1977050 1.2340040 1.2942883 1.3831627 1.4169665 1.4764324 1.5168144 1.5846299 1.6445265 1.6828915 1.7018527 1.7112580 1.7321206 1.8305085 1.8529814 1.8968315 1.8992118 1.9447955 1.9617035 1.9919720 1.9982481 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.42222 1584 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142178 -6.5141981 -6.5141968 -6.5119861 -6.5119820 -6.5116614 -6.5116567 -6.5045715 -6.5045382 -6.5045160 -6.5044878 -5.7618516 -5.7618511 -3.3048415 -3.3048404 -3.2771236 -3.2771231 -3.2564147 -3.2564137 -1.5117723 -1.5115205 -1.5108923 -1.5105149 -1.5077045 -1.5075980 -1.5048858 -1.5047185 -1.5044555 -1.5042429 -1.5021450 -1.5018586 -1.5015346 -1.5014971 -1.4995689 -1.4995072 -1.4986929 -1.4984679 -1.4968267 -1.4966619 -0.1064089 -0.0681938 0.0279390 0.0391414 0.2165818 0.2413253 0.3232264 0.3363497 0.3964560 0.4238007 0.4492999 0.4495389 0.4759551 0.4830377 0.4847825 0.5005242 0.5462245 0.5578114 0.6543207 0.6562027 0.6750780 0.7061720 0.7581328 0.7892850 0.8417506 0.8831949 0.9605083 0.9869217 1.0219510 1.0620935 1.1189085 1.1618494 1.1809718 1.2425795 1.2881409 1.3663439 1.4024175 1.4569532 1.5313094 1.5988966 1.6411986 1.6837778 1.7054525 1.7147229 1.7313728 1.8270697 1.8483751 1.8874525 1.8952764 1.9324786 1.9621010 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= 0.20833 0.36364 0.44444 1585 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142186 -6.5142011 -6.5141976 -6.5119871 -6.5119816 -6.5116607 -6.5116558 -6.5045710 -6.5045380 -6.5045148 -6.5044864 -5.7618495 -5.7618492 -3.3048753 -3.3048749 -3.2771206 -3.2771201 -3.2564116 -3.2564109 -1.5118011 -1.5116038 -1.5107888 -1.5104416 -1.5077372 -1.5076530 -1.5049348 -1.5047663 -1.5045135 -1.5043015 -1.5021205 -1.5017972 -1.5013236 -1.5012883 -1.4994163 -1.4993538 -1.4986791 -1.4984764 -1.4967872 -1.4966826 -0.0922671 -0.0618114 0.0323625 0.0417038 0.2085904 0.2306629 0.3156752 0.3280852 0.4001257 0.4210629 0.4493140 0.4531838 0.4733772 0.4826122 0.4882283 0.5010662 0.5458453 0.5552161 0.6552908 0.6566236 0.6774257 0.7099153 0.7619743 0.7790242 0.8347320 0.8827462 0.9600205 0.9835393 1.0163792 1.0618120 1.1085127 1.1604069 1.1732967 1.2507413 1.2852958 1.3503692 1.3934566 1.4385532 1.5471861 1.6136350 1.6313454 1.6867273 1.6969462 1.7193612 1.7407832 1.8199779 1.8474680 1.8801582 1.8901447 1.9181789 1.9642780 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 91 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 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.46667 1586 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142238 -6.5142067 -6.5142007 -6.5119867 -6.5119804 -6.5116603 -6.5116564 -6.5045708 -6.5045385 -6.5045150 -6.5044866 -5.7618482 -5.7618480 -3.3048994 -3.3048989 -3.2771186 -3.2771180 -3.2564098 -3.2564093 -1.5118237 -1.5116424 -1.5107387 -1.5103958 -1.5078153 -1.5077108 -1.5049760 -1.5048383 -1.5045808 -1.5043891 -1.5021199 -1.5017867 -1.5011670 -1.5011334 -1.4993225 -1.4992726 -1.4986636 -1.4984752 -1.4967704 -1.4966851 -0.0794889 -0.0594988 0.0347955 0.0431893 0.2034411 0.2238078 0.3105035 0.3201539 0.4046878 0.4176540 0.4495148 0.4577869 0.4704563 0.4821334 0.4910536 0.5014509 0.5455261 0.5530485 0.6560386 0.6568724 0.6800044 0.7117852 0.7653806 0.7718828 0.8295651 0.8805168 0.9617411 0.9841031 1.0067199 1.0669876 1.1016774 1.1455767 1.1803262 1.2542689 1.2884098 1.3347520 1.3918414 1.4220111 1.5637099 1.6149019 1.6315555 1.6782270 1.6979962 1.7197581 1.7540577 1.8087849 1.8515974 1.8741092 1.8865265 1.9048564 1.9694390 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 91 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 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.36364 0.48889 1587 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142258 -6.5142078 -6.5142010 -6.5119865 -6.5119796 -6.5116601 -6.5116588 -6.5045707 -6.5045398 -6.5045177 -6.5044859 -5.7618475 -5.7618474 -3.3049109 -3.3049107 -3.2771174 -3.2771173 -3.2564088 -3.2564082 -1.5117976 -1.5116623 -1.5107091 -1.5103961 -1.5078415 -1.5077279 -1.5050077 -1.5048827 -1.5046008 -1.5043961 -1.5021368 -1.5017791 -1.5010827 -1.5010472 -1.4992844 -1.4992605 -1.4986536 -1.4984626 -1.4967578 -1.4966917 -0.0690906 -0.0619000 0.0359744 0.0436899 0.2008983 0.2205935 0.3083944 0.3148973 0.4092676 0.4138036 0.4496854 0.4621227 0.4672835 0.4818836 0.4925951 0.5016093 0.5453476 0.5518015 0.6565016 0.6569258 0.6817901 0.7122265 0.7673734 0.7684311 0.8268059 0.8786010 0.9636144 0.9873525 0.9981222 1.0704085 1.1006999 1.1343875 1.1855530 1.2535768 1.2966045 1.3214389 1.3966967 1.4083919 1.5797590 1.6001858 1.6467348 1.6636606 1.7025144 1.7184562 1.7655967 1.7981196 1.8586442 1.8669767 1.8871875 1.8947905 1.9742460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.00000 1588 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140928 -6.5140554 -6.5140497 -6.5119942 -6.5119859 -6.5116747 -6.5116728 -6.5045776 -6.5045689 -6.5045406 -6.5045072 -5.7619167 -5.7619153 -3.3036976 -3.3036943 -3.2772322 -3.2772305 -3.2565122 -3.2565086 -1.5162230 -1.5160790 -1.5102400 -1.5101559 -1.5085644 -1.5082888 -1.5053142 -1.5050894 -1.5035382 -1.5033167 -1.5026676 -1.5023538 -1.5016922 -1.5015858 -1.5014492 -1.5013522 -1.4991194 -1.4989137 -1.4970756 -1.4967818 -0.2699668 -0.2291983 -0.0983331 -0.0750733 0.2372028 0.2591006 0.3657964 0.3976437 0.4348875 0.4771515 0.4952601 0.4992012 0.5096148 0.5143584 0.5283656 0.5324002 0.5475029 0.5526069 0.7128215 0.7350640 0.8224162 0.8235657 0.8712948 0.8857001 1.0092566 1.0240165 1.0455949 1.0802133 1.1548450 1.1738103 1.3038023 1.3326244 1.3635464 1.4151383 1.4482357 1.4587080 1.4710163 1.4947974 1.5191909 1.5491858 1.5787526 1.5852746 1.5944621 1.6312250 1.6398283 1.6494076 1.6809449 1.7159936 1.7719763 1.7791231 1.7925804 1.8332590 1.8914793 1.9175453 1.9618338 1.9901359 1.9925730 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.02222 1589 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5140922 -6.5140542 -6.5140536 -6.5119935 -6.5119862 -6.5116749 -6.5116723 -6.5045775 -6.5045700 -6.5045391 -6.5045070 -5.7619163 -5.7619151 -3.3037033 -3.3037000 -3.2772314 -3.2772299 -3.2565114 -3.2565080 -1.5161792 -1.5160088 -1.5101666 -1.5101301 -1.5085934 -1.5083060 -1.5053224 -1.5050755 -1.5035225 -1.5033004 -1.5026668 -1.5023512 -1.5016901 -1.5015793 -1.5014956 -1.5013540 -1.4991398 -1.4988832 -1.4970553 -1.4967806 -0.2694476 -0.2286928 -0.0978675 -0.0746251 0.2376483 0.2595553 0.3662157 0.3978944 0.4345790 0.4763109 0.4956849 0.4998417 0.5091806 0.5139429 0.5286576 0.5326420 0.5474739 0.5524969 0.7129151 0.7352271 0.8150548 0.8260609 0.8646014 0.8876202 1.0016978 1.0174880 1.0469926 1.0809504 1.1615983 1.1809999 1.3076116 1.3321891 1.3647667 1.4153922 1.4350542 1.4464833 1.4810529 1.4919397 1.5228778 1.5503102 1.5743255 1.5914112 1.5974935 1.6278534 1.6374271 1.6479648 1.6841725 1.7271108 1.7655427 1.7839271 1.7904210 1.8454117 1.8879355 1.9177526 1.9598772 1.9744406 1.9951131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.04444 1590 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140932 -6.5140563 -6.5140550 -6.5119941 -6.5119844 -6.5116743 -6.5116725 -6.5045753 -6.5045696 -6.5045383 -6.5045061 -5.7619153 -5.7619141 -3.3037209 -3.3037176 -3.2772297 -3.2772284 -3.2565097 -3.2565065 -1.5160851 -1.5159101 -1.5100461 -1.5100001 -1.5086337 -1.5083456 -1.5053618 -1.5051123 -1.5034848 -1.5032444 -1.5026697 -1.5023582 -1.5016971 -1.5016270 -1.5015268 -1.5013762 -1.4991067 -1.4988634 -1.4970592 -1.4967808 -0.2678902 -0.2271777 -0.0964720 -0.0732827 0.2389801 0.2609135 0.3674682 0.3986319 0.4336726 0.4740797 0.4968492 0.5013718 0.5080800 0.5128448 0.5294142 0.5331948 0.5473793 0.5521538 0.7131825 0.7356501 0.8004121 0.8268406 0.8493130 0.8903771 0.9824846 1.0000639 1.0495627 1.0828344 1.1800956 1.2001996 1.3155572 1.3265143 1.3670191 1.4114434 1.4230850 1.4320233 1.4818076 1.4855448 1.5152347 1.5546253 1.5818857 1.5990817 1.6022326 1.6201319 1.6238070 1.6634268 1.6907779 1.7383166 1.7617246 1.7890820 1.8036463 1.8505526 1.8974018 1.9186949 1.9445727 1.9530648 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= 0.20833 0.40909 0.06667 1591 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5141051 -6.5140639 -6.5140595 -6.5119951 -6.5119865 -6.5116741 -6.5116705 -6.5045751 -6.5045689 -6.5045398 -6.5045086 -5.7619137 -5.7619125 -3.3037505 -3.3037474 -3.2772271 -3.2772258 -3.2565075 -3.2565048 -1.5159213 -1.5157950 -1.5098589 -1.5098388 -1.5087455 -1.5084539 -1.5054296 -1.5052028 -1.5034347 -1.5032038 -1.5026750 -1.5023677 -1.5018559 -1.5017392 -1.5016164 -1.5014523 -1.4991205 -1.4988774 -1.4970594 -1.4967889 -0.2652973 -0.2246558 -0.0941512 -0.0710521 0.2411849 0.2631606 0.3695360 0.3997928 0.4322371 0.4709807 0.4983885 0.5026146 0.5070917 0.5115436 0.5303505 0.5336227 0.5472076 0.5515816 0.7135637 0.7360415 0.7805398 0.8203173 0.8358741 0.8928814 0.9565718 0.9756399 1.0520451 1.0853132 1.2065253 1.2265329 1.3103773 1.3176746 1.3636753 1.4036709 1.4271285 1.4328227 1.4676046 1.4800064 1.4999933 1.5484077 1.5903045 1.5957355 1.6148318 1.6215180 1.6244218 1.6786607 1.6966137 1.7451947 1.7620162 1.8031180 1.8227538 1.8453271 1.9128979 1.9174299 1.9271363 1.9468599 1.9935821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.08889 1592 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5141030 -6.5140704 -6.5140673 -6.5119950 -6.5119862 -6.5116737 -6.5116693 -6.5045744 -6.5045679 -6.5045370 -6.5045083 -5.7619114 -5.7619102 -3.3037896 -3.3037867 -3.2772234 -3.2772220 -3.2565032 -3.2565014 -1.5157186 -1.5155314 -1.5096040 -1.5095248 -1.5088311 -1.5085769 -1.5054948 -1.5053041 -1.5033639 -1.5031305 -1.5026759 -1.5023655 -1.5019258 -1.5018437 -1.5016195 -1.5015418 -1.4991054 -1.4988500 -1.4970483 -1.4967858 -0.2616722 -0.2211320 -0.0909128 -0.0679423 0.2442412 0.2662717 0.3723944 0.4012593 0.4303806 0.4674014 0.4989017 0.5028623 0.5067755 0.5113899 0.5310821 0.5333319 0.5469601 0.5508725 0.7139111 0.7352027 0.7589780 0.7989558 0.8351754 0.8949590 0.9273874 0.9475773 1.0542866 1.0880485 1.2344824 1.2535147 1.2904900 1.3052360 1.3550331 1.4017452 1.4329245 1.4435086 1.4634010 1.4688624 1.4863047 1.5396159 1.5871088 1.5908690 1.6117712 1.6232421 1.6540346 1.6911995 1.7074895 1.7496011 1.7644670 1.8128529 1.8378896 1.8556871 1.8871740 1.9130372 1.9515920 1.9574773 1.9820860 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= 0.20833 0.40909 0.11111 1593 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141113 -6.5140761 -6.5140734 -6.5119917 -6.5119873 -6.5116726 -6.5116716 -6.5045724 -6.5045652 -6.5045364 -6.5045091 -5.7619086 -5.7619075 -3.3038387 -3.3038371 -3.2772187 -3.2772178 -3.2564984 -3.2564976 -1.5154285 -1.5152891 -1.5092442 -1.5091675 -1.5089860 -1.5086820 -1.5056327 -1.5054082 -1.5032597 -1.5030779 -1.5026423 -1.5023595 -1.5020788 -1.5019085 -1.5017495 -1.5016150 -1.4991046 -1.4988409 -1.4970561 -1.4967508 -0.2570207 -0.2166143 -0.0867682 -0.0639683 0.2481141 0.2702084 0.3759983 0.4028051 0.4282423 0.4635335 0.4967058 0.5026455 0.5070596 0.5132101 0.5303874 0.5323325 0.5465398 0.5503308 0.7136392 0.7267193 0.7437644 0.7761377 0.8372052 0.8913565 0.9005720 0.9200079 1.0562591 1.0908794 1.2383416 1.2608075 1.2912076 1.3025631 1.3394913 1.4053898 1.4190583 1.4457979 1.4587345 1.4817732 1.4875232 1.5373853 1.5814943 1.5832365 1.6111748 1.6262751 1.6741126 1.7047453 1.7206456 1.7407478 1.7806433 1.8177764 1.8478778 1.8514601 1.8836269 1.9234279 1.9587415 1.9795669 1.9876734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.13333 1594 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141202 -6.5141199 -6.5140852 -6.5140805 -6.5119890 -6.5119861 -6.5116711 -6.5116704 -6.5045725 -6.5045619 -6.5045351 -6.5045102 -5.7619053 -5.7619042 -3.3038974 -3.3038963 -3.2772130 -3.2772123 -3.2564937 -3.2564928 -1.5151312 -1.5149738 -1.5091739 -1.5088836 -1.5088064 -1.5087051 -1.5057435 -1.5055088 -1.5031745 -1.5030342 -1.5026093 -1.5023870 -1.5022061 -1.5019771 -1.5018166 -1.5016711 -1.4990852 -1.4987977 -1.4970163 -1.4967459 -0.2513502 -0.2111129 -0.0817342 -0.0591504 0.2527559 0.2749146 0.3802755 0.4040234 0.4260331 0.4594835 0.4930745 0.5001145 0.5092400 0.5156340 0.5264332 0.5313443 0.5458396 0.5503819 0.7055654 0.7146001 0.7353390 0.7603001 0.8387185 0.8651544 0.8811179 0.9089832 1.0578097 1.0936275 1.2138384 1.2381937 1.3010622 1.3234266 1.3298497 1.3928301 1.4179378 1.4394242 1.4512864 1.4960084 1.5047777 1.5454247 1.5770406 1.5833203 1.6143014 1.6297029 1.6785833 1.7022893 1.7324150 1.7483038 1.7883265 1.8235368 1.8324393 1.8647478 1.8944344 1.9509855 1.9638806 1.9934069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.15556 1595 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141255 -6.5141240 -6.5140917 -6.5140885 -6.5119868 -6.5119844 -6.5116700 -6.5116674 -6.5045720 -6.5045568 -6.5045331 -6.5045097 -5.7619014 -5.7619004 -3.3039638 -3.3039624 -3.2772059 -3.2772054 -3.2564880 -3.2564870 -1.5147441 -1.5145672 -1.5093219 -1.5090122 -1.5082962 -1.5082197 -1.5058281 -1.5056528 -1.5031194 -1.5029955 -1.5025566 -1.5024652 -1.5022680 -1.5020840 -1.5018156 -1.5017271 -1.4990310 -1.4987545 -1.4969986 -1.4967075 -0.2446712 -0.2046420 -0.0758328 -0.0535164 0.2580950 0.2803102 0.3851131 0.4042323 0.4240478 0.4552884 0.4885214 0.4961898 0.5112528 0.5173293 0.5209545 0.5288999 0.5451502 0.5509793 0.6880695 0.7066646 0.7263056 0.7554644 0.8281434 0.8459930 0.8567269 0.9108645 1.0585411 1.0958892 1.1854268 1.2109222 1.2812442 1.3167622 1.3599717 1.3672046 1.4304281 1.4381150 1.4563691 1.4905830 1.5217508 1.5602533 1.5874466 1.5920803 1.6152824 1.6328640 1.6803876 1.6949766 1.7314834 1.7534938 1.7828964 1.8281663 1.8395177 1.8899151 1.9073222 1.9732067 1.9869385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.17778 1596 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141291 -6.5140992 -6.5140966 -6.5119877 -6.5119858 -6.5116687 -6.5116663 -6.5045727 -6.5045548 -6.5045318 -6.5045116 -5.7618973 -5.7618963 -3.3040370 -3.3040360 -3.2771990 -3.2771987 -3.2564820 -3.2564815 -1.5143197 -1.5142063 -1.5095255 -1.5092075 -1.5077516 -1.5076625 -1.5059705 -1.5057749 -1.5032001 -1.5029952 -1.5026003 -1.5025054 -1.5022653 -1.5022351 -1.5018072 -1.5017448 -1.4990099 -1.4987107 -1.4969844 -1.4967684 -0.2369973 -0.1972210 -0.0690944 -0.0471056 0.2640293 0.2862775 0.3902708 0.4025687 0.4223949 0.4510134 0.4829151 0.4905646 0.5088428 0.5157072 0.5207222 0.5245758 0.5448329 0.5518527 0.6734939 0.6924618 0.7232565 0.7539770 0.8027206 0.8241806 0.8538430 0.9142901 1.0577033 1.0965602 1.1586577 1.1852917 1.2535255 1.3016130 1.3335858 1.3843659 1.4321104 1.4445071 1.4806221 1.4884843 1.5310606 1.5724356 1.5942249 1.6039183 1.6232177 1.6357352 1.6917624 1.6926426 1.7242885 1.7461807 1.7691752 1.8320118 1.8724485 1.9124629 1.9293494 1.9932890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.20000 1597 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141430 -6.5141393 -6.5141137 -6.5141096 -6.5119882 -6.5119863 -6.5116681 -6.5116670 -6.5045701 -6.5045539 -6.5045309 -6.5045130 -5.7618928 -5.7618919 -3.3041157 -3.3041154 -3.2771917 -3.2771910 -3.2564757 -3.2564751 -1.5139362 -1.5138339 -1.5097355 -1.5094238 -1.5072227 -1.5071788 -1.5061581 -1.5059431 -1.5033220 -1.5031007 -1.5027612 -1.5025650 -1.5023607 -1.5021682 -1.5017952 -1.5017039 -1.4990001 -1.4987092 -1.4969317 -1.4967604 -0.2283465 -0.1888752 -0.0615579 -0.0399684 0.2704062 0.2926385 0.3947930 0.3988918 0.4202711 0.4470076 0.4759797 0.4826814 0.5025457 0.5146685 0.5186986 0.5225409 0.5448784 0.5529282 0.6629570 0.6790246 0.7217467 0.7494647 0.7791389 0.8041997 0.8574659 0.9176287 1.0541556 1.0926092 1.1375023 1.1639116 1.2251147 1.2794696 1.3036255 1.3807990 1.4357003 1.4462032 1.5041122 1.5107087 1.5378821 1.5834469 1.5930972 1.5998620 1.6333495 1.6514026 1.6901115 1.7031813 1.7268365 1.7427721 1.7629614 1.8362612 1.9130851 1.9219956 1.9658851 1.9981086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.22222 1598 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141562 -6.5141495 -6.5141293 -6.5141260 -6.5119905 -6.5119862 -6.5116678 -6.5116670 -6.5045688 -6.5045519 -6.5045304 -6.5045122 -5.7618882 -5.7618874 -3.3041991 -3.3041982 -3.2771842 -3.2771835 -3.2564687 -3.2564680 -1.5135581 -1.5134659 -1.5099740 -1.5097071 -1.5067834 -1.5066775 -1.5062731 -1.5060688 -1.5034896 -1.5032235 -1.5029631 -1.5027053 -1.5023678 -1.5020709 -1.5017045 -1.5015881 -1.4989661 -1.4986750 -1.4969190 -1.4967775 -0.2187423 -0.1796378 -0.0532763 -0.0321733 0.2769796 0.2991089 0.3906272 0.3992869 0.4166527 0.4440909 0.4680831 0.4736215 0.4974000 0.5091632 0.5160984 0.5224887 0.5451539 0.5543210 0.6561126 0.6691243 0.7180018 0.7379571 0.7611367 0.7946500 0.8616026 0.9200037 1.0468494 1.0799270 1.1262584 1.1486178 1.1978109 1.2545934 1.2745742 1.3614593 1.4412103 1.4425862 1.5177225 1.5381661 1.5454488 1.5832805 1.5944129 1.6112454 1.6386618 1.6622219 1.6793704 1.7069649 1.7328305 1.7572917 1.7859811 1.8411519 1.9274803 1.9547492 1.9961636 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= 0.20833 0.40909 0.24444 1599 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141628 -6.5141533 -6.5141361 -6.5141321 -6.5119896 -6.5119834 -6.5116656 -6.5116625 -6.5045674 -6.5045472 -6.5045282 -6.5045067 -5.7618834 -5.7618825 -3.3042828 -3.3042820 -3.2771760 -3.2771753 -3.2564614 -3.2564607 -1.5131042 -1.5130616 -1.5101565 -1.5099029 -1.5066498 -1.5064478 -1.5058687 -1.5057836 -1.5036368 -1.5033889 -1.5031158 -1.5028455 -1.5022844 -1.5019745 -1.5014619 -1.5013983 -1.4989329 -1.4986490 -1.4968675 -1.4967404 -0.2082149 -0.1695533 -0.0443193 -0.0238119 0.2833147 0.3051837 0.3809185 0.3946027 0.4156296 0.4423894 0.4609468 0.4651671 0.4933315 0.5025458 0.5128240 0.5208316 0.5455993 0.5561381 0.6521713 0.6629061 0.7092242 0.7225578 0.7510227 0.7941954 0.8653056 0.9203935 1.0361024 1.0616989 1.1213195 1.1393461 1.1734113 1.2295503 1.2473467 1.3366068 1.4332393 1.4477825 1.5157258 1.5414104 1.5623875 1.5802639 1.5980473 1.6340794 1.6564593 1.6664037 1.6755953 1.6948242 1.7483719 1.7840623 1.8286504 1.8470385 1.9313489 1.9815050 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 93 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 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.26667 1600 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141694 -6.5141654 -6.5141495 -6.5141445 -6.5119903 -6.5119858 -6.5116662 -6.5116652 -6.5045689 -6.5045505 -6.5045284 -6.5045072 -5.7618786 -5.7618778 -3.3043684 -3.3043671 -3.2771687 -3.2771676 -3.2564551 -3.2564544 -1.5127552 -1.5126807 -1.5103860 -1.5101483 -1.5067996 -1.5066103 -1.5053108 -1.5052446 -1.5038302 -1.5035971 -1.5033077 -1.5030640 -1.5022489 -1.5019847 -1.5012739 -1.5011967 -1.4989065 -1.4986541 -1.4969185 -1.4967437 -0.1968052 -0.1586826 -0.0347827 -0.0150102 0.2885466 0.3098732 0.3689709 0.3816389 0.4187206 0.4400654 0.4557355 0.4593006 0.4897891 0.4965783 0.5075751 0.5173500 0.5461991 0.5582589 0.6503039 0.6596327 0.6975215 0.7075835 0.7482144 0.7980066 0.8678480 0.9175676 1.0240520 1.0438437 1.1145946 1.1335354 1.1551376 1.2060984 1.2232279 1.3104871 1.4179155 1.4537627 1.5087259 1.5334988 1.5644640 1.5700114 1.6172801 1.6454429 1.6592820 1.6794302 1.6890785 1.7128583 1.7542464 1.8212872 1.8556382 1.8744782 1.9333793 1.9801839 1.9959608 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.28889 1601 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141729 -6.5141595 -6.5141561 -6.5119898 -6.5119874 -6.5116661 -6.5116632 -6.5045687 -6.5045485 -6.5045244 -6.5045062 -5.7618739 -5.7618732 -3.3044518 -3.3044511 -3.2771609 -3.2771600 -3.2564478 -3.2564474 -1.5123947 -1.5123417 -1.5105952 -1.5103746 -1.5069590 -1.5067906 -1.5047629 -1.5046567 -1.5039946 -1.5037858 -1.5034636 -1.5032353 -1.5021899 -1.5019477 -1.5010255 -1.5009628 -1.4988724 -1.4986006 -1.4969155 -1.4967569 -0.1845665 -0.1471066 -0.0247947 -0.0059357 0.2908144 0.3112373 0.3575479 0.3667675 0.4210973 0.4359889 0.4527161 0.4571529 0.4864351 0.4912852 0.5009937 0.5124904 0.5469036 0.5603752 0.6498369 0.6582446 0.6872049 0.6954268 0.7491495 0.8035082 0.8685747 0.9106341 1.0130176 1.0292920 1.1003583 1.1290081 1.1442735 1.1861882 1.2044998 1.2850587 1.3981935 1.4560006 1.4988198 1.5216708 1.5580248 1.5655382 1.6249097 1.6564213 1.6594523 1.6791469 1.7245651 1.7523414 1.7664716 1.8397954 1.8823267 1.9131541 1.9398590 1.9659862 1.9894919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.31111 1602 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141860 -6.5141795 -6.5141647 -6.5141597 -6.5119871 -6.5119860 -6.5116659 -6.5116623 -6.5045678 -6.5045469 -6.5045210 -6.5045044 -5.7618694 -5.7618686 -3.3045329 -3.3045306 -3.2771533 -3.2771526 -3.2564412 -3.2564403 -1.5121116 -1.5119897 -1.5107295 -1.5105560 -1.5071266 -1.5069500 -1.5043105 -1.5041758 -1.5040000 -1.5039346 -1.5035238 -1.5033124 -1.5021473 -1.5019081 -1.5007667 -1.5006927 -1.4988378 -1.4985793 -1.4968968 -1.4967014 -0.1715691 -0.1349386 -0.0145300 0.0031851 0.2868428 0.3068134 0.3504621 0.3546373 0.4196659 0.4321109 0.4521598 0.4568121 0.4825026 0.4868576 0.4947713 0.5071746 0.5476014 0.5621467 0.6502599 0.6575648 0.6799217 0.6875434 0.7518028 0.8092352 0.8671542 0.8998824 1.0037424 1.0192455 1.0816220 1.1214223 1.1364698 1.1715630 1.1940237 1.2616916 1.3762726 1.4491796 1.4869448 1.5121196 1.5457503 1.5682630 1.6289234 1.6606394 1.6712993 1.6812602 1.7499548 1.7828869 1.8072655 1.8429294 1.9161494 1.9233523 1.9486081 1.9696848 1.9846273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.33333 1603 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141864 -6.5141719 -6.5141683 -6.5119869 -6.5119844 -6.5116643 -6.5116616 -6.5045665 -6.5045452 -6.5045183 -6.5045021 -5.7618649 -5.7618643 -3.3046083 -3.3046073 -3.2771459 -3.2771455 -3.2564346 -3.2564338 -1.5118519 -1.5117158 -1.5108563 -1.5107557 -1.5072903 -1.5070850 -1.5043557 -1.5042100 -1.5039842 -1.5038093 -1.5032612 -1.5031501 -1.5021051 -1.5018427 -1.5004939 -1.5004257 -1.4988044 -1.4985528 -1.4968662 -1.4966942 -0.1579114 -0.1223376 -0.0042319 0.0120503 0.2752753 0.2959575 0.3471320 0.3489467 0.4146632 0.4291447 0.4528812 0.4565337 0.4778545 0.4841118 0.4902502 0.5025685 0.5482016 0.5633251 0.6511438 0.6568468 0.6752735 0.6846778 0.7553780 0.8135786 0.8641183 0.8871305 0.9953739 1.0136353 1.0625806 1.1071156 1.1307216 1.1619137 1.1919097 1.2419023 1.3539638 1.4328211 1.4709834 1.5076897 1.5340096 1.5757807 1.6350874 1.6657101 1.6829897 1.6856539 1.7574691 1.8246450 1.8350490 1.8607061 1.9209052 1.9271527 1.9482197 1.9715829 1.9933360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.35556 1604 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5141955 -6.5141800 -6.5141761 -6.5119871 -6.5119851 -6.5116637 -6.5116607 -6.5045665 -6.5045455 -6.5045151 -6.5045007 -5.7618609 -5.7618603 -3.3046788 -3.3046769 -3.2771393 -3.2771391 -3.2564285 -3.2564279 -1.5117120 -1.5114833 -1.5110285 -1.5108279 -1.5074393 -1.5072626 -1.5045153 -1.5043463 -1.5040958 -1.5038898 -1.5027866 -1.5027341 -1.5020603 -1.5018157 -1.5002367 -1.5001615 -1.4987653 -1.4985461 -1.4968644 -1.4966854 -0.1437256 -0.1095314 0.0057664 0.0202755 0.2596259 0.2805702 0.3452199 0.3467419 0.4087761 0.4265840 0.4528444 0.4551685 0.4758794 0.4821408 0.4873836 0.4996073 0.5486371 0.5637776 0.6522024 0.6562054 0.6726450 0.6859685 0.7594416 0.8142163 0.8605155 0.8756917 0.9868654 1.0108547 1.0451612 1.0901186 1.1260295 1.1549715 1.1950095 1.2272534 1.3326840 1.4119455 1.4523569 1.4958355 1.5344181 1.5863402 1.6431024 1.6716191 1.6872699 1.6972625 1.7604033 1.8305329 1.8640569 1.9015193 1.9150425 1.9251518 1.9487410 1.9741264 1.9808693 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)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.37778 1605 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5142035 -6.5141853 -6.5141815 -6.5119846 -6.5119832 -6.5116612 -6.5116605 -6.5045657 -6.5045452 -6.5045127 -6.5044943 -5.7618572 -5.7618567 -3.3047409 -3.3047403 -3.2771332 -3.2771326 -3.2564229 -3.2564219 -1.5116391 -1.5113783 -1.5110649 -1.5107875 -1.5075303 -1.5073700 -1.5046580 -1.5044867 -1.5041816 -1.5040331 -1.5023511 -1.5023278 -1.5019612 -1.5017423 -1.4999867 -1.4998969 -1.4987238 -1.4984961 -1.4968359 -1.4966705 -0.1291985 -0.0968551 0.0150128 0.0274164 0.2435822 0.2637716 0.3407072 0.3451324 0.4041233 0.4249298 0.4519908 0.4526495 0.4773243 0.4803025 0.4859454 0.4985022 0.5488930 0.5634731 0.6532313 0.6560053 0.6719078 0.6895805 0.7635767 0.8093990 0.8546270 0.8713455 0.9780670 1.0070500 1.0315049 1.0745857 1.1210678 1.1501025 1.1997528 1.2189154 1.3137629 1.3898357 1.4335979 1.4773798 1.5440589 1.5988892 1.6516237 1.6774140 1.6902403 1.7089522 1.7610071 1.8271768 1.8721731 1.9112386 1.9190555 1.9420654 1.9574627 1.9670604 1.9833320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.40000 1606 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142142 -6.5142094 -6.5141932 -6.5141871 -6.5119839 -6.5119825 -6.5116611 -6.5116599 -6.5045669 -6.5045455 -6.5045116 -6.5044917 -5.7618541 -5.7618536 -3.3047955 -3.3047952 -3.2771281 -3.2771274 -3.2564183 -3.2564177 -1.5116717 -1.5114201 -1.5109628 -1.5106904 -1.5076080 -1.5074952 -1.5047802 -1.5046502 -1.5043078 -1.5041590 -1.5021373 -1.5020228 -1.5017674 -1.5016817 -1.4997420 -1.4996899 -1.4986802 -1.4984978 -1.4968222 -1.4966673 -0.1145964 -0.0848050 0.0229163 0.0330581 0.2292292 0.2478634 0.3333917 0.3410738 0.4022617 0.4242008 0.4502042 0.4518867 0.4770952 0.4804786 0.4864017 0.4987516 0.5489754 0.5624728 0.6542064 0.6561990 0.6727969 0.6941482 0.7672001 0.8003098 0.8470806 0.8742420 0.9696755 0.9982845 1.0226052 1.0637608 1.1138370 1.1498695 1.2000502 1.2193605 1.2985167 1.3680396 1.4162154 1.4578644 1.5568322 1.6127323 1.6588092 1.6818323 1.6936366 1.7180655 1.7610347 1.8254817 1.8639821 1.9008135 1.9107379 1.9396912 1.9743456 1.9856267 1.9984661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.42222 1607 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142187 -6.5141980 -6.5141978 -6.5119885 -6.5119822 -6.5116614 -6.5116564 -6.5045684 -6.5045453 -6.5045084 -6.5044907 -5.7618515 -5.7618511 -3.3048415 -3.3048405 -3.2771237 -3.2771232 -3.2564149 -3.2564140 -1.5117253 -1.5115713 -1.5108529 -1.5105791 -1.5076796 -1.5076174 -1.5048819 -1.5047784 -1.5044489 -1.5042948 -1.5020953 -1.5018829 -1.5015312 -1.5014865 -1.4995350 -1.4995030 -1.4986697 -1.4984911 -1.4968110 -1.4966986 -0.1003052 -0.0741199 0.0288167 0.0370027 0.2176596 0.2343526 0.3248463 0.3339562 0.4034108 0.4235220 0.4492934 0.4526823 0.4749494 0.4807525 0.4891375 0.4996596 0.5489411 0.5609458 0.6551312 0.6565494 0.6749339 0.6987383 0.7695633 0.7898092 0.8416933 0.8790688 0.9626310 0.9875847 1.0138089 1.0585134 1.1065191 1.1543209 1.1934754 1.2273610 1.2878090 1.3474207 1.4015788 1.4390413 1.5710064 1.6273273 1.6613388 1.6853759 1.6983433 1.7214510 1.7638947 1.8253582 1.8558972 1.8863037 1.9025397 1.9221468 1.9746136 1.9998608 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 91 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 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.40909 0.44444 1608 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142222 -6.5142017 -6.5142008 -6.5119882 -6.5119807 -6.5116611 -6.5116556 -6.5045676 -6.5045434 -6.5045074 -6.5044872 -5.7618495 -5.7618493 -3.3048759 -3.3048757 -3.2771204 -3.2771199 -3.2564115 -3.2564106 -1.5117812 -1.5116493 -1.5107593 -1.5104999 -1.5077565 -1.5077002 -1.5049576 -1.5048209 -1.5045216 -1.5043581 -1.5020601 -1.5018099 -1.5012988 -1.5012666 -1.4993728 -1.4993681 -1.4986267 -1.4984634 -1.4967833 -1.4967016 -0.0868919 -0.0658369 0.0323418 0.0393467 0.2092610 0.2242342 0.3168842 0.3254634 0.4064487 0.4221753 0.4491135 0.4550536 0.4726529 0.4804231 0.4922453 0.5007152 0.5488699 0.5591794 0.6559459 0.6569018 0.6778196 0.7025986 0.7701408 0.7803523 0.8395588 0.8828379 0.9576865 0.9790809 1.0039796 1.0545858 1.1041088 1.1604666 1.1840311 1.2373568 1.2816089 1.3285278 1.3912043 1.4218209 1.5858840 1.6414426 1.6577546 1.6900480 1.7029025 1.7182337 1.7712600 1.8257040 1.8509433 1.8728181 1.8945555 1.9070153 1.9668763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.46667 1609 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142182 -6.5142051 -6.5141995 -6.5119857 -6.5119774 -6.5116587 -6.5116542 -6.5045660 -6.5045436 -6.5045050 -6.5044844 -5.7618480 -5.7618479 -3.3048989 -3.3048984 -3.2771180 -3.2771177 -3.2564089 -3.2564085 -1.5117882 -1.5116541 -1.5106798 -1.5104279 -1.5077488 -1.5076890 -1.5049736 -1.5048813 -1.5045335 -1.5043750 -1.5020550 -1.5017902 -1.5011253 -1.5011037 -1.4992594 -1.4992439 -1.4986099 -1.4984341 -1.4967333 -1.4966870 -0.0751779 -0.0612073 0.0339878 0.0402789 0.2039154 0.2178763 0.3111025 0.3177619 0.4101487 0.4200851 0.4491870 0.4583260 0.4703016 0.4800963 0.4945562 0.5016084 0.5488355 0.5575764 0.6565692 0.6571575 0.6807338 0.7051561 0.7692689 0.7735513 0.8400210 0.8843274 0.9551207 0.9742018 0.9955039 1.0494071 1.1077244 1.1628830 1.1773033 1.2460836 1.2801389 1.3116739 1.3864555 1.4070104 1.6009160 1.6435165 1.6611921 1.6935858 1.7033972 1.7140719 1.7804142 1.8249802 1.8495944 1.8626153 1.8866491 1.8965344 1.9610632 1.9943056 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.40909 0.48889 1610 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142256 -6.5142080 -6.5142017 -6.5119851 -6.5119773 -6.5116583 -6.5116558 -6.5045661 -6.5045436 -6.5045057 -6.5044851 -5.7618474 -5.7618473 -3.3049114 -3.3049106 -3.2771171 -3.2771166 -3.2564081 -3.2564078 -1.5117681 -1.5116748 -1.5106614 -1.5104181 -1.5078245 -1.5077123 -1.5050005 -1.5049123 -1.5045859 -1.5044448 -1.5020622 -1.5017877 -1.5010427 -1.5010274 -1.4992271 -1.4992086 -1.4985969 -1.4984296 -1.4967334 -1.4966865 -0.0663058 -0.0612193 0.0346833 0.0402888 0.2013389 0.2149500 0.3084172 0.3128814 0.4136480 0.4175027 0.4492832 0.4611728 0.4682069 0.4799148 0.4957315 0.5021303 0.5488406 0.5565976 0.6569182 0.6572746 0.6826568 0.7062679 0.7684611 0.7699041 0.8411814 0.8842621 0.9543366 0.9723875 0.9905302 1.0454828 1.1127114 1.1584805 1.1778311 1.2505347 1.2849926 1.2973457 1.3876835 1.3956982 1.6149614 1.6327429 1.6745178 1.6890383 1.7011745 1.7142891 1.7872706 1.8226929 1.8511898 1.8565700 1.8804835 1.8918648 1.9581527 1.9894256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.00000 1611 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141002 -6.5140938 -6.5140606 -6.5140523 -6.5119921 -6.5119895 -6.5116765 -6.5116731 -6.5045781 -6.5045736 -6.5045329 -6.5045177 -5.7619164 -5.7619158 -3.3036972 -3.3036954 -3.2772313 -3.2772309 -3.2565119 -3.2565092 -1.5161826 -1.5161361 -1.5102397 -1.5101617 -1.5085608 -1.5083742 -1.5053139 -1.5051509 -1.5035105 -1.5033891 -1.5025975 -1.5024543 -1.5016474 -1.5016417 -1.5014958 -1.5014247 -1.4991022 -1.4989597 -1.4970444 -1.4968674 -0.2608853 -0.2404153 -0.0926444 -0.0807479 0.2442189 0.2560792 0.3756912 0.3963006 0.4391913 0.4643011 0.4959693 0.4979630 0.5109708 0.5133680 0.5289921 0.5309429 0.5487010 0.5513120 0.7127529 0.7243895 0.8345192 0.8406830 0.8585140 0.8730737 1.0130654 1.0206178 1.0485873 1.0661638 1.1586348 1.1682462 1.3109465 1.3265208 1.3992465 1.4313463 1.4533877 1.4585687 1.4702775 1.4802215 1.5270042 1.5405571 1.5887400 1.5921224 1.6009028 1.6218555 1.6259869 1.6390503 1.6931476 1.7260372 1.7490500 1.7675541 1.7860786 1.8206179 1.9051582 1.9410833 1.9629534 1.9810329 1.9812165 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= 0.20833 0.45455 0.02222 1612 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140954 -6.5140557 -6.5140549 -6.5119912 -6.5119890 -6.5116740 -6.5116731 -6.5045769 -6.5045713 -6.5045334 -6.5045167 -5.7619160 -5.7619154 -3.3037035 -3.3037012 -3.2772308 -3.2772299 -3.2565118 -3.2565088 -1.5161354 -1.5160557 -1.5101529 -1.5101416 -1.5085458 -1.5083888 -1.5052684 -1.5051389 -1.5034897 -1.5033679 -1.5025919 -1.5024407 -1.5016814 -1.5016615 -1.5015349 -1.5014330 -1.4990887 -1.4989560 -1.4970236 -1.4968383 -0.2603686 -0.2399054 -0.0921828 -0.0802953 0.2446606 0.2565244 0.3760941 0.3966525 0.4387699 0.4636801 0.4964035 0.4984859 0.5105039 0.5129235 0.5292830 0.5312146 0.5486343 0.5512046 0.7128681 0.7245454 0.8271820 0.8423805 0.8525390 0.8750496 1.0057682 1.0138929 1.0497572 1.0669310 1.1655661 1.1753937 1.3144297 1.3282200 1.3986080 1.4284584 1.4431285 1.4483516 1.4761851 1.4777924 1.5325413 1.5455303 1.5789956 1.5998832 1.6016600 1.6170674 1.6244732 1.6432268 1.6962079 1.7274299 1.7482186 1.7651445 1.7961204 1.8338089 1.8970718 1.9409725 1.9480452 1.9751991 1.9917476 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 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)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.04444 1613 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5140966 -6.5140564 -6.5140556 -6.5119887 -6.5119866 -6.5116727 -6.5116720 -6.5045742 -6.5045695 -6.5045289 -6.5045152 -5.7619149 -5.7619144 -3.3037202 -3.3037186 -3.2772288 -3.2772280 -3.2565083 -3.2565068 -1.5160309 -1.5159499 -1.5100081 -1.5100030 -1.5085642 -1.5084222 -1.5053065 -1.5051742 -1.5034426 -1.5033249 -1.5025439 -1.5023839 -1.5017005 -1.5016555 -1.5015232 -1.5014489 -1.4990672 -1.4989184 -1.4969917 -1.4968257 -0.2588192 -0.2383769 -0.0908002 -0.0789394 0.2459816 0.2578569 0.3772994 0.3977015 0.4375349 0.4619433 0.4976086 0.4998762 0.5092869 0.5117425 0.5300296 0.5318913 0.5484293 0.5508691 0.7131832 0.7249818 0.8114654 0.8333439 0.8479865 0.8779250 0.9869982 0.9960682 1.0520369 1.0687897 1.1844081 1.1945960 1.3210413 1.3281672 1.3962110 1.4176335 1.4308224 1.4407707 1.4698506 1.4772488 1.5298678 1.5495874 1.5825261 1.5982437 1.6093539 1.6107017 1.6207962 1.6531953 1.6991136 1.7344771 1.7510659 1.7687717 1.8200961 1.8544286 1.8851835 1.9210684 1.9413804 1.9643792 1.9972859 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)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.06667 1614 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5141012 -6.5140617 -6.5140586 -6.5119901 -6.5119850 -6.5116732 -6.5116716 -6.5045728 -6.5045691 -6.5045276 -6.5045148 -5.7619133 -5.7619127 -3.3037492 -3.3037477 -3.2772262 -3.2772257 -3.2565058 -3.2565044 -1.5158718 -1.5158329 -1.5098310 -1.5097994 -1.5086489 -1.5084959 -1.5053668 -1.5052629 -1.5033948 -1.5032715 -1.5025497 -1.5023977 -1.5017735 -1.5016803 -1.5015808 -1.5014895 -1.4990587 -1.4989052 -1.4969831 -1.4968054 -0.2562396 -0.2358322 -0.0885013 -0.0766858 0.2481673 0.2600596 0.3792794 0.3994173 0.4355559 0.4593546 0.4992124 0.5015198 0.5077984 0.5102595 0.5309167 0.5325820 0.5480368 0.5502707 0.7136317 0.7255301 0.7906026 0.8123222 0.8496931 0.8805622 0.9614472 0.9712705 1.0544196 1.0711423 1.2110511 1.2212398 1.3168709 1.3198864 1.3881477 1.4201586 1.4215409 1.4442396 1.4576344 1.4729358 1.5175823 1.5443610 1.5837949 1.5875736 1.6113010 1.6125236 1.6380953 1.6681357 1.6995631 1.7514992 1.7530756 1.7841737 1.8439358 1.8498051 1.8934314 1.9046897 1.9387501 1.9547257 1.9862149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.08889 1615 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5141030 -6.5140646 -6.5140621 -6.5119877 -6.5119867 -6.5116734 -6.5116721 -6.5045719 -6.5045668 -6.5045280 -6.5045163 -5.7619111 -5.7619105 -3.3037888 -3.3037864 -3.2772228 -3.2772221 -3.2565027 -3.2565009 -1.5156482 -1.5155736 -1.5095354 -1.5094811 -1.5087504 -1.5085875 -1.5054368 -1.5053537 -1.5033107 -1.5031900 -1.5025425 -1.5023993 -1.5018946 -1.5017486 -1.5016221 -1.5015383 -1.4990766 -1.4989019 -1.4969919 -1.4967800 -0.2526337 -0.2322761 -0.0852939 -0.0735438 0.2511940 0.2631083 0.3819989 0.4017559 0.4329048 0.4561802 0.4999836 0.5023133 0.5070562 0.5096789 0.5315259 0.5327911 0.5474701 0.5494266 0.7140296 0.7257333 0.7674196 0.7882351 0.8520536 0.8829408 0.9324755 0.9428593 1.0567386 1.0737070 1.2391213 1.2489094 1.2981460 1.3063596 1.3751370 1.4136761 1.4297694 1.4534237 1.4565862 1.4677383 1.5053268 1.5358703 1.5731962 1.5780728 1.6096500 1.6151858 1.6684496 1.6903533 1.7032774 1.7483884 1.7747249 1.7976501 1.8342057 1.8547570 1.8875053 1.9268522 1.9414137 1.9518476 1.9825016 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.11111 1616 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141105 -6.5140749 -6.5140709 -6.5119889 -6.5119860 -6.5116717 -6.5116697 -6.5045695 -6.5045636 -6.5045291 -6.5045166 -5.7619083 -5.7619077 -3.3038381 -3.3038376 -3.2772179 -3.2772174 -3.2564982 -3.2564975 -1.5153855 -1.5152953 -1.5092128 -1.5091578 -1.5088840 -1.5087277 -1.5055563 -1.5054402 -1.5032124 -1.5031076 -1.5025575 -1.5024023 -1.5020076 -1.5019107 -1.5017388 -1.5016416 -1.4990179 -1.4988952 -1.4969563 -1.4967806 -0.2480072 -0.2277155 -0.0811908 -0.0695274 0.2550248 0.2669631 0.3853867 0.4046399 0.4296259 0.4526145 0.4981995 0.5012679 0.5081190 0.5112595 0.5309757 0.5321467 0.5467789 0.5485217 0.7137415 0.7236538 0.7457526 0.7647157 0.8543846 0.8833400 0.9031595 0.9142052 1.0589600 1.0763605 1.2447631 1.2563817 1.2990837 1.3050482 1.3541079 1.3956984 1.4299310 1.4633314 1.4715200 1.4733024 1.4957845 1.5326089 1.5633170 1.5718781 1.6107828 1.6182782 1.6901031 1.7079889 1.7168069 1.7413939 1.7886877 1.8023033 1.8349363 1.8388911 1.9049023 1.9353835 1.9518003 1.9684520 1.9943834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.13333 1617 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141175 -6.5140843 -6.5140817 -6.5119878 -6.5119852 -6.5116691 -6.5116685 -6.5045659 -6.5045617 -6.5045288 -6.5045167 -5.7619050 -5.7619044 -3.3038974 -3.3038960 -3.2772123 -3.2772118 -3.2564934 -3.2564924 -1.5150875 -1.5149989 -1.5090893 -1.5089249 -1.5087663 -1.5087463 -1.5056704 -1.5055551 -1.5031331 -1.5030637 -1.5025373 -1.5024314 -1.5021283 -1.5020113 -1.5017829 -1.5017339 -1.4989785 -1.4988543 -1.4969108 -1.4967670 -0.2423686 -0.2221601 -0.0762095 -0.0646554 0.2596079 0.2715673 0.3893250 0.4079398 0.4257169 0.4488012 0.4948177 0.4983848 0.5105920 0.5138493 0.5279018 0.5305654 0.5460277 0.5480255 0.7088546 0.7145491 0.7321555 0.7475487 0.8536401 0.8687339 0.8794445 0.8983593 1.0609464 1.0789588 1.2211083 1.2343159 1.3188757 1.3291457 1.3321845 1.3688092 1.4341947 1.4630050 1.4699178 1.4812380 1.5078098 1.5377358 1.5655185 1.5747750 1.6135172 1.6224295 1.6951050 1.7080666 1.7286307 1.7424399 1.7879544 1.8062143 1.8306215 1.8522645 1.9179414 1.9584433 1.9616703 1.9908279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.15556 1618 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141256 -6.5141236 -6.5140923 -6.5140883 -6.5119867 -6.5119858 -6.5116678 -6.5116668 -6.5045662 -6.5045588 -6.5045263 -6.5045177 -5.7619011 -5.7619006 -3.3039633 -3.3039630 -3.2772057 -3.2772054 -3.2564875 -3.2564870 -1.5147086 -1.5145913 -1.5092537 -1.5090999 -1.5082927 -1.5082157 -1.5057642 -1.5056979 -1.5030873 -1.5030113 -1.5025117 -1.5024805 -1.5022405 -1.5021483 -1.5018245 -1.5017654 -1.4989377 -1.4988068 -1.4968986 -1.4967804 -0.2357286 -0.2156228 -0.0703737 -0.0589550 0.2648677 0.2768387 0.3935750 0.4114221 0.4211134 0.4448954 0.4904567 0.4942971 0.5129537 0.5164614 0.5224721 0.5271211 0.5454649 0.5481193 0.6932760 0.7025438 0.7260014 0.7420662 0.8344609 0.8448656 0.8693373 0.8992031 1.0623602 1.0811739 1.1927343 1.2068623 1.2963471 1.3324670 1.3399677 1.3585083 1.4465394 1.4623207 1.4678412 1.4791295 1.5200655 1.5497477 1.5844960 1.5864103 1.6173229 1.6279429 1.6934756 1.6961265 1.7275516 1.7419576 1.7775446 1.8083569 1.8511807 1.8778307 1.9313315 1.9796816 1.9897720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.17778 1619 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141326 -6.5141304 -6.5140991 -6.5140981 -6.5119857 -6.5119846 -6.5116658 -6.5116655 -6.5045640 -6.5045572 -6.5045251 -6.5045169 -5.7618969 -5.7618964 -3.3040365 -3.3040361 -3.2771987 -3.2771982 -3.2564813 -3.2564810 -1.5142869 -1.5142237 -1.5094325 -1.5092763 -1.5077406 -1.5077066 -1.5059095 -1.5057940 -1.5031256 -1.5030299 -1.5025549 -1.5025215 -1.5022480 -1.5022430 -1.5018051 -1.5017715 -1.4989066 -1.4987584 -1.4968853 -1.4967730 -0.2281021 -0.2081208 -0.0637146 -0.0524620 0.2706935 0.2826584 0.3975494 0.4142986 0.4160789 0.4412641 0.4849814 0.4887482 0.5119533 0.5176386 0.5183846 0.5221814 0.5453003 0.5485878 0.6782315 0.6876358 0.7244531 0.7410588 0.8077617 0.8186349 0.8715291 0.9025772 1.0625299 1.0822515 1.1655256 1.1805910 1.2666243 1.3073456 1.3252384 1.3680998 1.4609227 1.4672635 1.4803975 1.4838478 1.5271139 1.5609024 1.5957393 1.6068628 1.6206342 1.6370289 1.6854213 1.6970042 1.7222426 1.7332153 1.7672037 1.8102025 1.8867397 1.9118738 1.9442484 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.20000 1620 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141419 -6.5141396 -6.5141135 -6.5141091 -6.5119862 -6.5119850 -6.5116667 -6.5116632 -6.5045643 -6.5045550 -6.5045242 -6.5045149 -5.7618925 -5.7618921 -3.3041156 -3.3041151 -3.2771912 -3.2771910 -3.2564748 -3.2564745 -1.5139003 -1.5138349 -1.5096621 -1.5094918 -1.5071922 -1.5071913 -1.5060993 -1.5059772 -1.5032457 -1.5031302 -1.5026950 -1.5025893 -1.5022931 -1.5021969 -1.5017414 -1.5017028 -1.4988978 -1.4987552 -1.4968748 -1.4967855 -0.2195083 -0.1996771 -0.0562753 -0.0452249 0.2769194 0.2888443 0.3995058 0.4090771 0.4176735 0.4388720 0.4779837 0.4810970 0.5053802 0.5128327 0.5184515 0.5211549 0.5454594 0.5493190 0.6669272 0.6749538 0.7232330 0.7387259 0.7839499 0.7963727 0.8752954 0.9060828 1.0603037 1.0804457 1.1424150 1.1582169 1.2369325 1.2771160 1.3048481 1.3561435 1.4641516 1.4724863 1.5037262 1.5108659 1.5341168 1.5729002 1.5975613 1.6072837 1.6276831 1.6475213 1.6819408 1.6997613 1.7250019 1.7348920 1.7646676 1.8135691 1.9274821 1.9423562 1.9634257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.22222 1621 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141506 -6.5141500 -6.5141247 -6.5141237 -6.5119865 -6.5119853 -6.5116633 -6.5116619 -6.5045633 -6.5045545 -6.5045225 -6.5045121 -5.7618879 -5.7618875 -3.3041983 -3.3041979 -3.2771835 -3.2771832 -3.2564682 -3.2564679 -1.5134858 -1.5134381 -1.5098692 -1.5097402 -1.5067412 -1.5066905 -1.5061634 -1.5060876 -1.5034018 -1.5032832 -1.5028618 -1.5027671 -1.5022574 -1.5021324 -1.5016153 -1.5015332 -1.4988725 -1.4987339 -1.4968508 -1.4967828 -0.2099725 -0.1903217 -0.0481119 -0.0373079 0.2832781 0.2951071 0.3956175 0.4019920 0.4205747 0.4390445 0.4693052 0.4716463 0.4992077 0.5056604 0.5177484 0.5210920 0.5458781 0.5504091 0.6594163 0.6659938 0.7191957 0.7309882 0.7664682 0.7829699 0.8789618 0.9088105 1.0543187 1.0729051 1.1267180 1.1419871 1.2082142 1.2476314 1.2805229 1.3338261 1.4638824 1.4735192 1.5239809 1.5291861 1.5520794 1.5873138 1.5920669 1.6055040 1.6380836 1.6498130 1.6740275 1.6944586 1.7405864 1.7546596 1.7836719 1.8198062 1.9534025 1.9710151 1.9988382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.24444 1622 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141566 -6.5141386 -6.5141350 -6.5119885 -6.5119854 -6.5116624 -6.5116612 -6.5045624 -6.5045554 -6.5045195 -6.5045082 -5.7618832 -5.7618827 -3.3042832 -3.3042825 -3.2771756 -3.2771752 -3.2564607 -3.2564604 -1.5130780 -1.5130425 -1.5101261 -1.5099893 -1.5066189 -1.5065138 -1.5058535 -1.5058149 -1.5036095 -1.5034871 -1.5030690 -1.5029086 -1.5022070 -1.5020583 -1.5013963 -1.5013730 -1.4988169 -1.4986686 -1.4968976 -1.4967933 -0.1995277 -0.1800944 -0.0393003 -0.0287972 0.2893001 0.3009371 0.3857204 0.3920917 0.4247326 0.4415608 0.4598841 0.4620659 0.4943019 0.4991689 0.5151361 0.5192748 0.5465852 0.5519779 0.6550046 0.6605355 0.7100551 0.7177931 0.7578088 0.7795019 0.8816955 0.9098066 1.0444362 1.0593914 1.1187133 1.1326785 1.1812903 1.2197666 1.2555348 1.3083187 1.4562806 1.4741807 1.5265436 1.5335200 1.5725072 1.5829230 1.5947084 1.6229405 1.6493273 1.6574589 1.6722503 1.6892718 1.7508147 1.7834965 1.8232017 1.8319961 1.9604891 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.26667 1623 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141689 -6.5141667 -6.5141491 -6.5141477 -6.5119903 -6.5119866 -6.5116617 -6.5116602 -6.5045635 -6.5045526 -6.5045180 -6.5045066 -5.7618784 -5.7618780 -3.3043683 -3.3043675 -3.2771677 -3.2771675 -3.2564539 -3.2564535 -1.5126921 -1.5126646 -1.5103440 -1.5102243 -1.5067493 -1.5066622 -1.5053028 -1.5052576 -1.5038013 -1.5036770 -1.5032315 -1.5031197 -1.5021572 -1.5020032 -1.5011646 -1.5011559 -1.4987956 -1.4986616 -1.4968651 -1.4967993 -0.1882176 -0.1690491 -0.0299431 -0.0198118 0.2940629 0.3053510 0.3730975 0.3787704 0.4290131 0.4443390 0.4513639 0.4546231 0.4901951 0.4936972 0.5104044 0.5154781 0.5475694 0.5539466 0.6528534 0.6577670 0.6982126 0.7037101 0.7563250 0.7817497 0.8826394 0.9079674 1.0327912 1.0443111 1.1132737 1.1282937 1.1573754 1.1947262 1.2319357 1.2825619 1.4415572 1.4705711 1.5238925 1.5275087 1.5718747 1.5806284 1.6043375 1.6307543 1.6556705 1.6688292 1.6954734 1.7089718 1.7567588 1.8065640 1.8579157 1.8686836 1.9636661 1.9996564 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)) : 0.030 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= 0.20833 0.45455 0.28889 1624 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141750 -6.5141728 -6.5141564 -6.5141560 -6.5119894 -6.5119857 -6.5116609 -6.5116594 -6.5045630 -6.5045517 -6.5045155 -6.5045042 -5.7618737 -5.7618733 -3.3044514 -3.3044506 -3.2771599 -3.2771597 -3.2564470 -3.2564466 -1.5123220 -1.5122957 -1.5105290 -1.5104187 -1.5069053 -1.5068250 -1.5047108 -1.5046541 -1.5039659 -1.5038529 -1.5033810 -1.5032776 -1.5021041 -1.5019480 -1.5009169 -1.5008982 -1.4987665 -1.4986397 -1.4968530 -1.4967937 -0.1761005 -0.1572577 -0.0201783 -0.0105091 0.2956579 0.3064293 0.3608375 0.3648517 0.4308515 0.4402423 0.4497999 0.4519457 0.4864776 0.4889932 0.5041557 0.5101988 0.5487307 0.5560603 0.6522165 0.6567336 0.6876647 0.6919846 0.7585436 0.7865292 0.8809820 0.9024014 1.0220372 1.0315181 1.1044449 1.1245971 1.1387730 1.1746363 1.2116625 1.2583116 1.4218355 1.4591014 1.5141490 1.5210539 1.5645415 1.5838890 1.6109236 1.6338319 1.6627171 1.6723032 1.7352668 1.7508889 1.7648245 1.8176440 1.8959131 1.9145458 1.9624866 1.9839233 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)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.31111 1625 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141834 -6.5141797 -6.5141649 -6.5141620 -6.5119884 -6.5119862 -6.5116623 -6.5116587 -6.5045619 -6.5045516 -6.5045132 -6.5045042 -5.7618691 -5.7618687 -3.3045321 -3.3045314 -3.2771528 -3.2771522 -3.2564406 -3.2564398 -1.5120238 -1.5120095 -1.5107079 -1.5106003 -1.5070574 -1.5069867 -1.5043169 -1.5041777 -1.5040108 -1.5039812 -1.5034674 -1.5033820 -1.5020539 -1.5019148 -1.5006792 -1.5006449 -1.4987397 -1.4986271 -1.4968471 -1.4967816 -0.1632555 -0.1448195 -0.0101962 -0.0011049 0.2910025 0.3014824 0.3525592 0.3543476 0.4277672 0.4335638 0.4512842 0.4542283 0.4827667 0.4850025 0.4977705 0.5045038 0.5499082 0.5580247 0.6524712 0.6564727 0.6800609 0.6841092 0.7625717 0.7923030 0.8763836 0.8931414 1.0132087 1.0225772 1.0899960 1.1135874 1.1295808 1.1611236 1.1972120 1.2371892 1.3993940 1.4407459 1.4973665 1.5137774 1.5601708 1.5911433 1.6178127 1.6386229 1.6709392 1.6764855 1.7637321 1.7877685 1.8000969 1.8242893 1.9307367 1.9527206 1.9596318 1.9712016 1.9922194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.33333 1626 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141862 -6.5141721 -6.5141690 -6.5119877 -6.5119849 -6.5116632 -6.5116571 -6.5045630 -6.5045512 -6.5045082 -6.5045025 -5.7618647 -5.7618644 -3.3046082 -3.3046075 -3.2771454 -3.2771452 -3.2564343 -3.2564333 -1.5117792 -1.5117272 -1.5108232 -1.5108071 -1.5072549 -1.5071197 -1.5043451 -1.5042724 -1.5039686 -1.5038448 -1.5032427 -1.5031688 -1.5020258 -1.5018744 -1.5004056 -1.5003929 -1.4987140 -1.4986009 -1.4968342 -1.4967545 -0.1497890 -0.1318714 -0.0002553 0.0081112 0.2790921 0.2897492 0.3486160 0.3496774 0.4215034 0.4281672 0.4535917 0.4560500 0.4792152 0.4821318 0.4927516 0.4997247 0.5509678 0.5596138 0.6531102 0.6562828 0.6753947 0.6806296 0.7675075 0.7979144 0.8694711 0.8815474 1.0054219 1.0171070 1.0731905 1.0966863 1.1248034 1.1516669 1.1907553 1.2211593 1.3759539 1.4187009 1.4782821 1.4996213 1.5632072 1.6013279 1.6263915 1.6453875 1.6776423 1.6836877 1.7724715 1.8237933 1.8343290 1.8511487 1.9401706 1.9477662 1.9625255 1.9773655 1.9809177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45455 0.35556 1627 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142004 -6.5141996 -6.5141781 -6.5141765 -6.5119855 -6.5119845 -6.5116615 -6.5116583 -6.5045620 -6.5045513 -6.5045059 -6.5044997 -5.7618606 -5.7618604 -3.3046781 -3.3046778 -3.2771387 -3.2771386 -3.2564284 -3.2564273 -1.5116127 -1.5115403 -1.5109695 -1.5108626 -1.5073771 -1.5073049 -1.5045020 -1.5044209 -1.5040496 -1.5039534 -1.5027613 -1.5027392 -1.5019845 -1.5018443 -1.5001663 -1.5001246 -1.4986784 -1.4985816 -1.4968134 -1.4967097 -0.1358510 -0.1186099 0.0092893 0.0167608 0.2632341 0.2738808 0.3465818 0.3473302 0.4151746 0.4238732 0.4544737 0.4559479 0.4775559 0.4802200 0.4897752 0.4968485 0.5518191 0.5606888 0.6537948 0.6560455 0.6733184 0.6808364 0.7726448 0.8017536 0.8617737 0.8702157 0.9971436 1.0130217 1.0566489 1.0802678 1.1196708 1.1433878 1.1913966 1.2117603 1.3527474 1.3952419 1.4585179 1.4812235 1.5714752 1.6135837 1.6361632 1.6534765 1.6823787 1.6931475 1.7794649 1.8250355 1.8756262 1.8946229 1.9305900 1.9430439 1.9536374 1.9686750 1.9711018 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.45455 0.37778 1628 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5142035 -6.5141853 -6.5141822 -6.5119867 -6.5119827 -6.5116604 -6.5116575 -6.5045610 -6.5045510 -6.5045050 -6.5044973 -5.7618570 -5.7618568 -3.3047408 -3.3047404 -3.2771327 -3.2771326 -3.2564227 -3.2564221 -1.5115558 -1.5114442 -1.5109924 -1.5108340 -1.5074886 -1.5073978 -1.5046313 -1.5045478 -1.5041570 -1.5040947 -1.5023393 -1.5023305 -1.5019442 -1.5017772 -1.4999193 -1.4998727 -1.4986448 -1.4985553 -1.4968013 -1.4967053 -0.1216532 -0.1053192 0.0179701 0.0243808 0.2468733 0.2570718 0.3423063 0.3446326 0.4106689 0.4212385 0.4538781 0.4542355 0.4777043 0.4789000 0.4890229 0.4960885 0.5524270 0.5611832 0.6544193 0.6560091 0.6734495 0.6833261 0.7770524 0.8016456 0.8542137 0.8634857 0.9877281 1.0072493 1.0410165 1.0669545 1.1145464 1.1377521 1.1961630 1.2084987 1.3307708 1.3716798 1.4391802 1.4616310 1.5823991 1.6271906 1.6465029 1.6623329 1.6860731 1.7028848 1.7856795 1.8233082 1.8895627 1.9154011 1.9236116 1.9432948 1.9567025 1.9650941 1.9739082 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) : 0.1 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 15 696 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)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.45455 0.40000 1629 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142107 -6.5142096 -6.5141905 -6.5141882 -6.5119858 -6.5119824 -6.5116598 -6.5116570 -6.5045611 -6.5045507 -6.5045031 -6.5044956 -5.7618539 -5.7618537 -3.3047951 -3.3047947 -3.2771277 -3.2771273 -3.2564182 -3.2564174 -1.5115910 -1.5114780 -1.5108944 -1.5107335 -1.5075649 -1.5075067 -1.5047460 -1.5046816 -1.5042773 -1.5042042 -1.5020804 -1.5020129 -1.5017914 -1.5016809 -1.4996949 -1.4996534 -1.4986132 -1.4985320 -1.4967868 -1.4967099 -0.1075013 -0.0924188 0.0252049 0.0304838 0.2320676 0.2414538 0.3352935 0.3392800 0.4090450 0.4204255 0.4519456 0.4534982 0.4766798 0.4787554 0.4904617 0.4968454 0.5527998 0.5611089 0.6550820 0.6562241 0.6751953 0.6869763 0.7794552 0.7966145 0.8482511 0.8638076 0.9777699 0.9978772 1.0265335 1.0565244 1.1107765 1.1375226 1.2015485 1.2100865 1.3110906 1.3488822 1.4211787 1.4423936 1.5946973 1.6414633 1.6566194 1.6714097 1.6885344 1.7119035 1.7906553 1.8208085 1.8796973 1.9068896 1.9108474 1.9300307 1.9659277 1.9870166 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.45455 0.42222 1630 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142156 -6.5141956 -6.5141946 -6.5119855 -6.5119828 -6.5116599 -6.5116566 -6.5045624 -6.5045493 -6.5045020 -6.5044943 -5.7618513 -5.7618512 -3.3048405 -3.3048403 -3.2771235 -3.2771233 -3.2564147 -3.2564134 -1.5116689 -1.5115665 -1.5107907 -1.5106418 -1.5076500 -1.5076246 -1.5048560 -1.5047792 -1.5043792 -1.5042976 -1.5020074 -1.5019066 -1.5015398 -1.5014821 -1.4995163 -1.4994778 -1.4985927 -1.4985329 -1.4967641 -1.4967122 -0.0938449 -0.0805363 0.0303920 0.0347099 0.2200027 0.2284102 0.3267507 0.3314334 0.4100069 0.4206489 0.4506175 0.4535145 0.4751519 0.4785158 0.4930582 0.4982800 0.5529875 0.5605624 0.6557991 0.6565874 0.6779709 0.6910062 0.7788019 0.7885578 0.8465547 0.8685538 0.9683213 0.9860537 1.0136735 1.0464917 1.1111509 1.1420469 1.2030848 1.2167434 1.2949865 1.3275745 1.4054635 1.4244455 1.6076805 1.6553592 1.6656991 1.6800248 1.6900068 1.7192001 1.7936892 1.8191922 1.8674487 1.8884810 1.9033649 1.9139024 1.9744463 1.9796864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 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)) : 0.070 4879.030 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 = 0.3 K= 0.20833 0.45455 0.44444 1631 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142222 -6.5142008 -6.5142003 -6.5119841 -6.5119823 -6.5116607 -6.5116587 -6.5045630 -6.5045501 -6.5045032 -6.5044930 -5.7618494 -5.7618494 -3.3048757 -3.3048754 -3.2771205 -3.2771204 -3.2564118 -3.2564111 -1.5117366 -1.5116451 -1.5107108 -1.5105841 -1.5077439 -1.5077094 -1.5049379 -1.5048517 -1.5044904 -1.5043916 -1.5019919 -1.5018612 -1.5013095 -1.5012705 -1.4993854 -1.4993776 -1.4985947 -1.4985216 -1.4967302 -1.4967165 -0.0813487 -0.0705850 0.0332425 0.0369955 0.2112287 0.2187953 0.3184434 0.3228398 0.4123619 0.4208836 0.4500654 0.4543783 0.4737116 0.4781150 0.4955793 0.4997735 0.5530693 0.5597302 0.6564818 0.6569840 0.6812202 0.6947742 0.7755123 0.7803002 0.8490716 0.8746407 0.9602351 0.9744662 1.0031311 1.0361153 1.1161010 1.1488578 1.2006013 1.2255736 1.2836600 1.3085862 1.3931250 1.4086116 1.6208281 1.6650281 1.6741398 1.6867925 1.6928728 1.7234345 1.7948235 1.8190867 1.8580373 1.8716996 1.8970151 1.8997155 1.9695219 1.9848167 1.9958912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.45455 0.46667 1632 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142286 -6.5142263 -6.5142065 -6.5142033 -6.5119877 -6.5119823 -6.5116606 -6.5116587 -6.5045635 -6.5045520 -6.5045037 -6.5044923 -5.7618481 -5.7618481 -3.3048998 -3.3048992 -3.2771184 -3.2771183 -3.2564098 -3.2564095 -1.5117880 -1.5117432 -1.5106513 -1.5105322 -1.5077832 -1.5077656 -1.5050011 -1.5049429 -1.5045531 -1.5044519 -1.5020121 -1.5018632 -1.5011573 -1.5011205 -1.4993142 -1.4992853 -1.4985922 -1.4985089 -1.4967436 -1.4967210 -0.0709669 -0.0637705 0.0342532 0.0376291 0.2057290 0.2128278 0.3120565 0.3154658 0.4150158 0.4205503 0.4499792 0.4557186 0.4725249 0.4777839 0.4973860 0.5009735 0.5531184 0.5588845 0.6570160 0.6573085 0.6842458 0.6976657 0.7715163 0.7738372 0.8535644 0.8797253 0.9541050 0.9655511 0.9956364 1.0271517 1.1231434 1.1554297 1.1956176 1.2339227 1.2775218 1.2929705 1.3853678 1.3957913 1.6335690 1.6649120 1.6822850 1.6927307 1.6991580 1.7232022 1.7954063 1.8196346 1.8528044 1.8584717 1.8882728 1.8930347 1.9618073 1.9867138 1.9968442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.45455 0.48889 1633 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142208 -6.5142059 -6.5142030 -6.5119858 -6.5119828 -6.5116583 -6.5116578 -6.5045629 -6.5045532 -6.5045019 -6.5044920 -5.7618474 -5.7618474 -3.3049112 -3.3049107 -3.2771174 -3.2771172 -3.2564090 -3.2564086 -1.5117716 -1.5117097 -1.5106099 -1.5104891 -1.5077648 -1.5077059 -1.5050016 -1.5049538 -1.5045507 -1.5044721 -1.5019943 -1.5018669 -1.5010704 -1.5010590 -1.4992457 -1.4992350 -1.4985728 -1.4985097 -1.4967397 -1.4967140 -0.0639464 -0.0613017 0.0344607 0.0374137 0.2031477 0.2101005 0.3087636 0.3110458 0.4172302 0.4196189 0.4500347 0.4567342 0.4718123 0.4776133 0.4982875 0.5016442 0.5531597 0.5583411 0.6573090 0.6574884 0.6861537 0.6992071 0.7691287 0.7700885 0.8570461 0.8823930 0.9506598 0.9608625 0.9917513 1.0218869 1.1285433 1.1593970 1.1913456 1.2394428 1.2764106 1.2822029 1.3830966 1.3871489 1.6445535 1.6589971 1.6861709 1.6973287 1.7076438 1.7183858 1.7961724 1.8198991 1.8501846 1.8518526 1.8818564 1.8909389 1.9577346 1.9817668 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)) : 0.070 5287.803 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= 0.20833 0.50000 0.00000 1634 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5141004 -6.5140597 -6.5140597 -6.5119902 -6.5119902 -6.5116713 -6.5116713 -6.5045752 -6.5045752 -6.5045199 -6.5045199 -5.7619160 -5.7619160 -3.3036969 -3.3036969 -3.2772308 -3.2772308 -3.2565098 -3.2565098 -1.5161344 -1.5161344 -1.5102222 -1.5102222 -1.5085109 -1.5085109 -1.5052487 -1.5052487 -1.5034264 -1.5034264 -1.5024491 -1.5024491 -1.5016473 -1.5016473 -1.5015031 -1.5015031 -1.4990005 -1.4990005 -1.4969487 -1.4969487 -0.2510102 -0.2510102 -0.0867005 -0.0867005 0.2507787 0.2507787 0.3869086 0.3869086 0.4508666 0.4508666 0.4968763 0.4968763 0.5122251 0.5122251 0.5298223 0.5298223 0.5500121 0.5500121 0.7167709 0.7167709 0.8462094 0.8462094 0.8578600 0.8578600 1.0169076 1.0169076 1.0554900 1.0554900 1.1631407 1.1631407 1.3186286 1.3186286 1.4288196 1.4288196 1.4568114 1.4568114 1.4679044 1.4679044 1.5328484 1.5328484 1.6000915 1.6000915 1.6085751 1.6085751 1.6228271 1.6228271 1.7203908 1.7203908 1.7447144 1.7447144 1.8016019 1.8016019 1.9329462 1.9329462 1.9630065 1.9630065 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.02222 1635 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140952 -6.5140550 -6.5140550 -6.5119887 -6.5119887 -6.5116685 -6.5116685 -6.5045730 -6.5045730 -6.5045170 -6.5045170 -5.7619156 -5.7619156 -3.3037017 -3.3037017 -3.2772300 -3.2772300 -3.2565088 -3.2565088 -1.5160549 -1.5160549 -1.5101353 -1.5101353 -1.5084622 -1.5084622 -1.5051901 -1.5051901 -1.5033916 -1.5033916 -1.5024393 -1.5024393 -1.5016021 -1.5016021 -1.5014635 -1.5014635 -1.4989513 -1.4989513 -1.4969354 -1.4969354 -0.2504965 -0.2504965 -0.0862433 -0.0862433 0.2512204 0.2512204 0.3872918 0.3872918 0.4503741 0.4503741 0.4973472 0.4973472 0.5117755 0.5117755 0.5301112 0.5301112 0.5499228 0.5499228 0.7169090 0.7169090 0.8390352 0.8390352 0.8602198 0.8602198 1.0099130 1.0099130 1.0564228 1.0564228 1.1702026 1.1702026 1.3214519 1.3214519 1.4256748 1.4256748 1.4482884 1.4482884 1.4685891 1.4685891 1.5396100 1.5396100 1.5944468 1.5944468 1.6048511 1.6048511 1.6305177 1.6305177 1.7213690 1.7213690 1.7429730 1.7429730 1.8141894 1.8141894 1.9213960 1.9213960 1.9647990 1.9647990 1.9987466 1.9987466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.04444 1636 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140971 -6.5140579 -6.5140579 -6.5119892 -6.5119892 -6.5116696 -6.5116696 -6.5045732 -6.5045732 -6.5045186 -6.5045186 -5.7619146 -5.7619146 -3.3037195 -3.3037195 -3.2772283 -3.2772283 -3.2565077 -3.2565077 -1.5159685 -1.5159685 -1.5100120 -1.5100120 -1.5085145 -1.5085145 -1.5052361 -1.5052361 -1.5033721 -1.5033721 -1.5024533 -1.5024533 -1.5016617 -1.5016617 -1.5015101 -1.5015101 -1.4989628 -1.4989628 -1.4969353 -1.4969353 -0.2489567 -0.2489567 -0.0848741 -0.0848741 0.2525399 0.2525399 0.3884262 0.3884262 0.4489439 0.4489439 0.4986135 0.4986135 0.5105400 0.5105400 0.5308317 0.5308317 0.5496322 0.5496322 0.7172825 0.7172825 0.8228147 0.8228147 0.8632136 0.8632136 0.9916190 0.9916190 1.0584384 1.0584384 1.1892717 1.1892717 1.3254168 1.3254168 1.4158234 1.4158234 1.4399300 1.4399300 1.4656622 1.4656622 1.5434587 1.5434587 1.5875528 1.5875528 1.6067668 1.6067668 1.6369926 1.6369926 1.7241714 1.7241714 1.7483382 1.7483382 1.8405465 1.8405465 1.8983891 1.8983891 1.9631931 1.9631931 1.9934295 1.9934295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.06667 1637 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5141024 -6.5140603 -6.5140603 -6.5119872 -6.5119872 -6.5116704 -6.5116704 -6.5045704 -6.5045704 -6.5045206 -6.5045206 -5.7619130 -5.7619130 -3.3037482 -3.3037482 -3.2772256 -3.2772256 -3.2565052 -3.2565052 -1.5158058 -1.5158058 -1.5098325 -1.5098325 -1.5085728 -1.5085728 -1.5053266 -1.5053266 -1.5033204 -1.5033204 -1.5024377 -1.5024377 -1.5017514 -1.5017514 -1.5015287 -1.5015287 -1.4989816 -1.4989816 -1.4969021 -1.4969021 -0.2463931 -0.2463931 -0.0825975 -0.0825975 0.2547234 0.2547234 0.3902911 0.3902911 0.4467191 0.4467191 0.5002795 0.5002795 0.5089784 0.5089784 0.5316490 0.5316490 0.5491073 0.5491073 0.7178067 0.7178067 0.8013652 0.8013652 0.8658710 0.8658710 0.9664439 0.9664439 1.0607693 1.0607693 1.2159923 1.2159923 1.3196094 1.3196094 1.4083265 1.4083265 1.4373992 1.4373992 1.4614610 1.4614610 1.5362667 1.5362667 1.5797432 1.5797432 1.6086103 1.6086103 1.6534513 1.6534513 1.7258544 1.7258544 1.7659558 1.7659558 1.8576904 1.8576904 1.8863306 1.8863306 1.9544931 1.9544931 1.9926685 1.9926685 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.08889 1638 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141100 -6.5140645 -6.5140645 -6.5119866 -6.5119866 -6.5116694 -6.5116694 -6.5045670 -6.5045670 -6.5045205 -6.5045205 -5.7619108 -5.7619108 -3.3037882 -3.3037882 -3.2772220 -3.2772220 -3.2565019 -3.2565019 -1.5156192 -1.5156192 -1.5095366 -1.5095366 -1.5086771 -1.5086771 -1.5054025 -1.5054025 -1.5032578 -1.5032578 -1.5024376 -1.5024376 -1.5018341 -1.5018341 -1.5016070 -1.5016070 -1.4989775 -1.4989775 -1.4968375 -1.4968375 -0.2428099 -0.2428099 -0.0794226 -0.0794226 0.2577453 0.2577453 0.3928337 0.3928337 0.4438579 0.4438579 0.5011669 0.5011669 0.5081887 0.5081887 0.5321166 0.5321166 0.5483179 0.5483179 0.7182155 0.7182155 0.7774663 0.7774663 0.8684191 0.8684191 0.9377221 0.9377221 1.0631977 1.0631977 1.2439746 1.2439746 1.3034795 1.3034795 1.3965487 1.3965487 1.4443384 1.4443384 1.4624373 1.4624373 1.5274141 1.5274141 1.5662112 1.5662112 1.6097241 1.6097241 1.6814158 1.6814158 1.7264108 1.7264108 1.7856493 1.7856493 1.8407292 1.8407292 1.9099980 1.9099980 1.9461440 1.9461440 1.9989983 1.9989983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.50000 0.11111 1639 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5141112 -6.5140749 -6.5140749 -6.5119860 -6.5119860 -6.5116686 -6.5116686 -6.5045659 -6.5045659 -6.5045190 -6.5045190 -5.7619079 -5.7619079 -3.3038379 -3.3038379 -3.2772173 -3.2772173 -3.2564971 -3.2564971 -1.5153177 -1.5153177 -1.5091898 -1.5091898 -1.5088064 -1.5088064 -1.5055056 -1.5055056 -1.5031604 -1.5031604 -1.5024380 -1.5024380 -1.5019391 -1.5019391 -1.5016914 -1.5016914 -1.4989344 -1.4989344 -1.4968298 -1.4968298 -0.2382135 -0.2382135 -0.0753623 -0.0753623 0.2615676 0.2615676 0.3959667 0.3959667 0.4404991 0.4404991 0.4997374 0.4997374 0.5095442 0.5095442 0.5316122 0.5316122 0.5474062 0.5474062 0.7175761 0.7175761 0.7542568 0.7542568 0.8702015 0.8702015 0.9083941 0.9083941 1.0656454 1.0656454 1.2508690 1.2508690 1.3034696 1.3034696 1.3739996 1.3739996 1.4501984 1.4501984 1.4754736 1.4754736 1.5191495 1.5191495 1.5584882 1.5584882 1.6120053 1.6120053 1.7073393 1.7073393 1.7262529 1.7262529 1.7939031 1.7939031 1.8309896 1.8309896 1.9291734 1.9291734 1.9529720 1.9529720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.13333 1640 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141183 -6.5140830 -6.5140830 -6.5119869 -6.5119869 -6.5116675 -6.5116675 -6.5045642 -6.5045642 -6.5045201 -6.5045201 -5.7619046 -5.7619046 -3.3038966 -3.3038966 -3.2772117 -3.2772117 -3.2564925 -3.2564925 -1.5150099 -1.5150099 -1.5090162 -1.5090162 -1.5087366 -1.5087366 -1.5056177 -1.5056177 -1.5030974 -1.5030974 -1.5024514 -1.5024514 -1.5020797 -1.5020797 -1.5017547 -1.5017547 -1.4988992 -1.4988992 -1.4968483 -1.4968483 -0.2326129 -0.2326129 -0.0704355 -0.0704355 0.2661345 0.2661345 0.3995199 0.3995199 0.4367580 0.4367580 0.4966032 0.4966032 0.5121270 0.5121270 0.5293485 0.5293485 0.5466669 0.5466669 0.7121149 0.7121149 0.7373032 0.7373032 0.8641986 0.8641986 0.8869725 0.8869725 1.0679810 1.0679810 1.2281790 1.2281790 1.3283568 1.3283568 1.3464807 1.3464807 1.4512228 1.4512228 1.4834176 1.4834176 1.5207235 1.5207235 1.5641674 1.5641674 1.6155768 1.6155768 1.7139104 1.7139104 1.7288857 1.7288857 1.7905106 1.7905106 1.8400346 1.8400346 1.9439195 1.9439195 1.9725291 1.9725291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.50000 0.15556 1641 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141266 -6.5140947 -6.5140947 -6.5119864 -6.5119864 -6.5116640 -6.5116640 -6.5045625 -6.5045625 -6.5045188 -6.5045188 -5.7619009 -5.7619009 -3.3039637 -3.3039637 -3.2772052 -3.2772052 -3.2564869 -3.2564869 -1.5146441 -1.5146441 -1.5091945 -1.5091945 -1.5083070 -1.5083070 -1.5057581 -1.5057581 -1.5030655 -1.5030655 -1.5024818 -1.5024818 -1.5021964 -1.5021964 -1.5017815 -1.5017815 -1.4988769 -1.4988769 -1.4968238 -1.4968238 -0.2260197 -0.2260197 -0.0646667 -0.0646667 0.2713659 0.2713659 0.4031219 0.4031219 0.4328306 0.4328306 0.4923855 0.4923855 0.5147298 0.5147298 0.5248358 0.5248358 0.5463642 0.5463642 0.6981361 0.6981361 0.7316801 0.7316801 0.8399979 0.8399979 0.8850052 0.8850052 1.0698939 1.0698939 1.2002187 1.2002187 1.3156460 1.3156460 1.3486753 1.3486753 1.4557804 1.4557804 1.4816816 1.4816816 1.5306551 1.5306551 1.5820100 1.5820100 1.6213555 1.6213555 1.7035745 1.7035745 1.7287772 1.7287772 1.7863295 1.7863295 1.8647259 1.8647259 1.9617174 1.9617174 1.9952936 1.9952936 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)) : 0.060 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= 0.20833 0.50000 0.17778 1642 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141303 -6.5140976 -6.5140976 -6.5119839 -6.5119839 -6.5116600 -6.5116600 -6.5045580 -6.5045580 -6.5045148 -6.5045148 -5.7618966 -5.7618966 -3.3040360 -3.3040360 -3.2771977 -3.2771977 -3.2564801 -3.2564801 -1.5142041 -1.5142041 -1.5093428 -1.5093428 -1.5077151 -1.5077151 -1.5058333 -1.5058333 -1.5030656 -1.5030656 -1.5024863 -1.5024863 -1.5022174 -1.5022174 -1.5017375 -1.5017375 -1.4987693 -1.4987693 -1.4968049 -1.4968049 -0.2184497 -0.2184497 -0.0580898 -0.0580898 0.2771476 0.2771476 0.4058156 0.4058156 0.4293415 0.4293415 0.4869147 0.4869147 0.5152702 0.5152702 0.5198294 0.5198294 0.5464710 0.5464710 0.6829648 0.6829648 0.7307340 0.7307340 0.8131098 0.8131098 0.8881161 0.8881161 1.0707286 1.0707286 1.1733024 1.1733024 1.2852515 1.2852515 1.3474848 1.3474848 1.4746380 1.4746380 1.4814458 1.4814458 1.5397938 1.5397938 1.5982424 1.5982424 1.6306154 1.6306154 1.6932511 1.6932511 1.7249400 1.7249400 1.7831098 1.7831098 1.9005221 1.9005221 1.9764109 1.9764109 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)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.20000 1643 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141413 -6.5141413 -6.5141131 -6.5141131 -6.5119856 -6.5119856 -6.5116620 -6.5116620 -6.5045586 -6.5045586 -6.5045154 -6.5045154 -5.7618922 -5.7618922 -3.3041155 -3.3041155 -3.2771906 -3.2771906 -3.2564740 -3.2564740 -1.5138430 -1.5138430 -1.5095891 -1.5095891 -1.5072019 -1.5072019 -1.5060459 -1.5060459 -1.5031881 -1.5031881 -1.5026335 -1.5026335 -1.5022518 -1.5022518 -1.5016722 -1.5016722 -1.4987828 -1.4987828 -1.4967993 -1.4967993 -0.2099245 -0.2099245 -0.0507508 -0.0507508 0.2833001 0.2833001 0.4053183 0.4053183 0.4280046 0.4280046 0.4796420 0.4796420 0.5090400 0.5090400 0.5197170 0.5197170 0.5468592 0.5468592 0.6709559 0.6709559 0.7293477 0.7293477 0.7897048 0.7897048 0.8917835 0.8917835 1.0691840 1.0691840 1.1501196 1.1501196 1.2550698 1.2550698 1.3302239 1.3302239 1.4817360 1.4817360 1.5029581 1.5029581 1.5510915 1.5510915 1.6027273 1.6027273 1.6360734 1.6360734 1.6895025 1.6895025 1.7296258 1.7296258 1.7844537 1.7844537 1.9404730 1.9404730 1.9877702 1.9877702 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.22222 1644 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141500 -6.5141500 -6.5141250 -6.5141250 -6.5119862 -6.5119862 -6.5116616 -6.5116616 -6.5045594 -6.5045594 -6.5045145 -6.5045145 -5.7618877 -5.7618877 -3.3041982 -3.3041982 -3.2771831 -3.2771831 -3.2564674 -3.2564674 -1.5134589 -1.5134589 -1.5098145 -1.5098145 -1.5067153 -1.5067153 -1.5061199 -1.5061199 -1.5033506 -1.5033506 -1.5028039 -1.5028039 -1.5022004 -1.5022004 -1.5015477 -1.5015477 -1.4987617 -1.4987617 -1.4968362 -1.4968362 -0.2004708 -0.2004708 -0.0427097 -0.0427097 0.2895431 0.2895431 0.3995313 0.3995313 0.4302126 0.4302126 0.4704545 0.4704545 0.5020611 0.5020611 0.5194707 0.5194707 0.5475606 0.5475606 0.6627575 0.6627575 0.7240990 0.7240990 0.7736631 0.7736631 0.8949553 0.8949553 1.0634024 1.0634024 1.1332408 1.1332408 1.2258871 1.2258871 1.3064478 1.3064478 1.4804071 1.4804071 1.5234685 1.5234685 1.5702941 1.5702941 1.5989112 1.5989112 1.6388717 1.6388717 1.6829797 1.6829797 1.7515158 1.7515158 1.7945866 1.7945866 1.9772118 1.9772118 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.24444 1645 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141570 -6.5141570 -6.5141356 -6.5141356 -6.5119879 -6.5119879 -6.5116620 -6.5116620 -6.5045589 -6.5045589 -6.5045139 -6.5045139 -5.7618830 -5.7618830 -3.3042825 -3.3042825 -3.2771756 -3.2771756 -3.2564606 -3.2564606 -1.5130372 -1.5130372 -1.5100679 -1.5100679 -1.5065566 -1.5065566 -1.5058197 -1.5058197 -1.5035587 -1.5035587 -1.5029603 -1.5029603 -1.5021246 -1.5021246 -1.5013759 -1.5013759 -1.4987476 -1.4987476 -1.4968548 -1.4968548 -0.1901247 -0.1901247 -0.0340474 -0.0340474 0.2953800 0.2953800 0.3891857 0.3891857 0.4346415 0.4346415 0.4604224 0.4604224 0.4962572 0.4962572 0.5173311 0.5173311 0.5486706 0.5486706 0.6578620 0.6578620 0.7133263 0.7133263 0.7672697 0.7672697 0.8967537 0.8967537 1.0528769 1.0528769 1.1235262 1.1235262 1.1984652 1.1984652 1.2809380 1.2809380 1.4743991 1.4743991 1.5303979 1.5303979 1.5869223 1.5869223 1.5966207 1.5966207 1.6498343 1.6498343 1.6809485 1.6809485 1.7701207 1.7701207 1.8218089 1.8218089 1.9920799 1.9920799 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)) : 0.150 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= 0.20833 0.50000 0.26667 1646 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141686 -6.5141686 -6.5141490 -6.5141490 -6.5119879 -6.5119879 -6.5116615 -6.5116615 -6.5045584 -6.5045584 -6.5045129 -6.5045129 -5.7618782 -5.7618782 -3.3043680 -3.3043680 -3.2771677 -3.2771677 -3.2564537 -3.2564537 -1.5126827 -1.5126827 -1.5102902 -1.5102902 -1.5067174 -1.5067174 -1.5052799 -1.5052799 -1.5037464 -1.5037464 -1.5031814 -1.5031814 -1.5020682 -1.5020682 -1.5011728 -1.5011728 -1.4987231 -1.4987231 -1.4968524 -1.4968524 -0.1789350 -0.1789350 -0.0248744 -0.0248744 0.2998503 0.2998503 0.3760964 0.3760964 0.4393991 0.4393991 0.4513785 0.4513785 0.4914726 0.4914726 0.5131034 0.5131034 0.5501649 0.5501649 0.6554259 0.6554259 0.7004868 0.7004868 0.7676219 0.7676219 0.8961908 0.8961908 1.0402992 1.0402992 1.1179880 1.1179880 1.1740328 1.1740328 1.2559885 1.2559885 1.4619307 1.4619307 1.5288337 1.5288337 1.5865500 1.5865500 1.6026773 1.6026773 1.6606643 1.6606643 1.7026301 1.7026301 1.7804439 1.7804439 1.8624266 1.8624266 1.9906004 1.9906004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.28889 1647 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141727 -6.5141558 -6.5141558 -6.5119858 -6.5119858 -6.5116593 -6.5116593 -6.5045557 -6.5045557 -6.5045084 -6.5045084 -5.7618734 -5.7618734 -3.3044508 -3.3044508 -3.2771597 -3.2771597 -3.2564464 -3.2564464 -1.5123058 -1.5123058 -1.5104648 -1.5104648 -1.5068514 -1.5068514 -1.5046711 -1.5046711 -1.5039050 -1.5039050 -1.5033143 -1.5033143 -1.5019909 -1.5019909 -1.5008933 -1.5008933 -1.4986943 -1.4986943 -1.4968056 -1.4968056 -0.1669653 -0.1669653 -0.0153391 -0.0153391 0.3010306 0.3010306 0.3630399 0.3630399 0.4392875 0.4392875 0.4482806 0.4482806 0.4873077 0.4873077 0.5073419 0.5073419 0.5518647 0.5518647 0.6546127 0.6546127 0.6893715 0.6893715 0.7712360 0.7712360 0.8923995 0.8923995 1.0290130 1.0290130 1.1113590 1.1113590 1.1549331 1.1549331 1.2333849 1.2333849 1.4437036 1.4437036 1.5204898 1.5204898 1.5865030 1.5865030 1.6086751 1.6086751 1.6655632 1.6655632 1.7445145 1.7445145 1.7885193 1.7885193 1.9065521 1.9065521 1.9818379 1.9818379 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.31111 1648 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141794 -6.5141612 -6.5141612 -6.5119845 -6.5119845 -6.5116586 -6.5116586 -6.5045548 -6.5045548 -6.5045060 -6.5045060 -5.7618688 -5.7618688 -3.3045313 -3.3045313 -3.2771521 -3.2771521 -3.2564396 -3.2564396 -1.5119932 -1.5119932 -1.5106332 -1.5106332 -1.5070124 -1.5070124 -1.5042053 -1.5042053 -1.5039852 -1.5039852 -1.5033998 -1.5033998 -1.5019355 -1.5019355 -1.5006303 -1.5006303 -1.4986675 -1.4986675 -1.4967968 -1.4967968 -0.1543039 -0.1543039 -0.0056439 -0.0056439 0.2960219 0.2960219 0.3537499 0.3537499 0.4326854 0.4326854 0.4518889 0.4518889 0.4835455 0.4835455 0.5012506 0.5012506 0.5535424 0.5535424 0.6546562 0.6546562 0.6815650 0.6815650 0.7763808 0.7763808 0.8851784 0.8851784 1.0204664 1.0204664 1.0994795 1.0994795 1.1429990 1.1429990 1.2150930 1.2150930 1.4218582 1.4218582 1.5061558 1.5061558 1.5902015 1.5902015 1.6169950 1.6169950 1.6706791 1.6706791 1.7883731 1.7883731 1.7994524 1.7994524 1.9458435 1.9458435 1.9716388 1.9716388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.33333 1649 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141873 -6.5141702 -6.5141702 -6.5119874 -6.5119874 -6.5116588 -6.5116588 -6.5045562 -6.5045562 -6.5045049 -6.5045049 -5.7618645 -5.7618645 -3.3046077 -3.3046077 -3.2771453 -3.2771453 -3.2564335 -3.2564335 -1.5117374 -1.5117374 -1.5108308 -1.5108308 -1.5071675 -1.5071675 -1.5042927 -1.5042927 -1.5039152 -1.5039152 -1.5031838 -1.5031838 -1.5019375 -1.5019375 -1.5003683 -1.5003683 -1.4986500 -1.4986500 -1.4968097 -1.4968097 -0.1410714 -0.1410714 0.0039342 0.0039342 0.2840029 0.2840029 0.3495240 0.3495240 0.4258886 0.4258886 0.4548783 0.4548783 0.4804771 0.4804771 0.4962733 0.4962733 0.5550150 0.5550150 0.6549318 0.6549318 0.6773703 0.6773703 0.7820626 0.7820626 0.8754792 0.8754792 1.0138899 1.0138899 1.0840827 1.0840827 1.1350116 1.1350116 1.2033362 1.2033362 1.3983184 1.3983184 1.4880788 1.4880788 1.5973181 1.5973181 1.6274672 1.6274672 1.6765110 1.6765110 1.8003014 1.8003014 1.8422867 1.8422867 1.9516914 1.9516914 1.9717716 1.9717716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.35556 1650 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5142003 -6.5141785 -6.5141785 -6.5119861 -6.5119861 -6.5116594 -6.5116594 -6.5045569 -6.5045569 -6.5045027 -6.5045027 -5.7618605 -5.7618605 -3.3046780 -3.3046780 -3.2771386 -3.2771386 -3.2564276 -3.2564276 -1.5115746 -1.5115746 -1.5109376 -1.5109376 -1.5073474 -1.5073474 -1.5044767 -1.5044767 -1.5040277 -1.5040277 -1.5027508 -1.5027508 -1.5018993 -1.5018993 -1.5001292 -1.5001292 -1.4986310 -1.4986310 -1.4967920 -1.4967920 -0.1274373 -0.1274373 0.0130280 0.0130280 0.2680319 0.2680319 0.3472899 0.3472899 0.4201189 0.4201189 0.4556971 0.4556971 0.4787190 0.4787190 0.4933906 0.4933906 0.5561665 0.5561665 0.6551509 0.6551509 0.6763461 0.6763461 0.7872396 0.7872396 0.8653003 0.8653003 1.0071747 1.0071747 1.0688621 1.0688621 1.1277754 1.1277754 1.1989716 1.1989716 1.3743949 1.3743949 1.4684704 1.4684704 1.6066683 1.6066683 1.6393572 1.6393572 1.6826804 1.6826804 1.8060001 1.8060001 1.8856796 1.8856796 1.9423405 1.9423405 1.9598391 1.9598391 1.9924343 1.9924343 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)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.37778 1651 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142086 -6.5142086 -6.5141864 -6.5141864 -6.5119871 -6.5119871 -6.5116612 -6.5116612 -6.5045595 -6.5045595 -6.5045026 -6.5045026 -5.7618570 -5.7618570 -3.3047414 -3.3047414 -3.2771330 -3.2771330 -3.2564232 -3.2564232 -1.5115264 -1.5115264 -1.5109388 -1.5109388 -1.5074620 -1.5074620 -1.5046306 -1.5046306 -1.5041630 -1.5041630 -1.5023563 -1.5023563 -1.5019020 -1.5019020 -1.4999419 -1.4999419 -1.4986104 -1.4986104 -1.4967871 -1.4967871 -0.1136462 -0.1136462 0.0211648 0.0211648 0.2513944 0.2513944 0.3436537 0.3436537 0.4163864 0.4163864 0.4547244 0.4547244 0.4779619 0.4779619 0.4928357 0.4928357 0.5569368 0.5569368 0.6553829 0.6553829 0.6776299 0.6776299 0.7903366 0.7903366 0.8573225 0.8573225 0.9985584 0.9985584 1.0548706 1.0548706 1.1227064 1.1227064 1.2002266 1.2002266 1.3510040 1.3510040 1.4488229 1.4488229 1.6172943 1.6172943 1.6520692 1.6520692 1.6888785 1.6888785 1.8099849 1.8099849 1.9046541 1.9046541 1.9332864 1.9332864 1.9638401 1.9638401 1.9833005 1.9833005 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= 0.20833 0.50000 0.40000 1652 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142097 -6.5142097 -6.5141880 -6.5141880 -6.5119845 -6.5119845 -6.5116593 -6.5116593 -6.5045561 -6.5045561 -6.5045003 -6.5045003 -5.7618538 -5.7618538 -3.3047948 -3.3047948 -3.2771278 -3.2771278 -3.2564181 -3.2564181 -1.5115354 -1.5115354 -1.5108210 -1.5108210 -1.5075305 -1.5075305 -1.5047000 -1.5047000 -1.5042264 -1.5042264 -1.5020363 -1.5020363 -1.5017573 -1.5017573 -1.4996923 -1.4996923 -1.4985770 -1.4985770 -1.4967291 -1.4967291 -0.1000532 -0.1000532 0.0278008 0.0278008 0.2361580 0.2361580 0.3372981 0.3372981 0.4151913 0.4151913 0.4533390 0.4533390 0.4773049 0.4773049 0.4940971 0.4940971 0.5573278 0.5573278 0.6557753 0.6557753 0.6803177 0.6803177 0.7896361 0.7896361 0.8541472 0.8541472 0.9880537 0.9880537 1.0414224 1.0414224 1.1221334 1.1221334 1.2045418 1.2045418 1.3289455 1.3289455 1.4301302 1.4301302 1.6285569 1.6285569 1.6647979 1.6647979 1.6949814 1.6949814 1.8121711 1.8121711 1.8959760 1.8959760 1.9195452 1.9195452 1.9692787 1.9692787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.42222 1653 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5141930 -6.5141930 -6.5119842 -6.5119842 -6.5116591 -6.5116591 -6.5045561 -6.5045561 -6.5044986 -6.5044986 -5.7618513 -5.7618513 -3.3048399 -3.3048399 -3.2771236 -3.2771236 -3.2564144 -3.2564144 -1.5116037 -1.5116037 -1.5107250 -1.5107250 -1.5076169 -1.5076169 -1.5047982 -1.5047982 -1.5043266 -1.5043266 -1.5019309 -1.5019309 -1.5015257 -1.5015257 -1.4995149 -1.4995149 -1.4985573 -1.4985573 -1.4967270 -1.4967270 -0.0871892 -0.0871892 0.0324353 0.0324353 0.2236016 0.2236016 0.3289770 0.3289770 0.4159081 0.4159081 0.4524229 0.4524229 0.4765265 0.4765265 0.4961246 0.4961246 0.5573908 0.5573908 0.6562965 0.6562965 0.6837223 0.6837223 0.7850531 0.7850531 0.8563314 0.8563314 0.9769223 0.9769223 1.0283257 1.0283257 1.1261312 1.1261312 1.2097999 1.2097999 1.3091327 1.3091327 1.4132220 1.4132220 1.6398510 1.6398510 1.6760038 1.6760038 1.7012343 1.7012343 1.8121181 1.8121181 1.8811728 1.8811728 1.9076696 1.9076696 1.9656895 1.9656895 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 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.44444 1654 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142006 -6.5142006 -6.5119849 -6.5119849 -6.5116598 -6.5116598 -6.5045578 -6.5045578 -6.5044983 -6.5044983 -5.7618494 -5.7618494 -3.3048755 -3.3048755 -3.2771206 -3.2771206 -3.2564118 -3.2564118 -1.5116908 -1.5116908 -1.5106499 -1.5106499 -1.5077279 -1.5077279 -1.5049138 -1.5049138 -1.5044296 -1.5044296 -1.5019518 -1.5019518 -1.5013087 -1.5013087 -1.4993827 -1.4993827 -1.4985659 -1.4985659 -1.4967262 -1.4967262 -0.0758363 -0.0758363 0.0348755 0.0348755 0.2144321 0.2144321 0.3204470 0.3204470 0.4173813 0.4173813 0.4521832 0.4521832 0.4757882 0.4757882 0.4980879 0.4980879 0.5572367 0.5572367 0.6568335 0.6568335 0.6872528 0.6872528 0.7787123 0.7787123 0.8618586 0.8618586 0.9665612 0.9665612 1.0165963 1.0165963 1.1329605 1.1329605 1.2142781 1.2142781 1.2928064 1.2928064 1.3990077 1.3990077 1.6505698 1.6505698 1.6833607 1.6833607 1.7087073 1.7087073 1.8100255 1.8100255 1.8670176 1.8670176 1.8981195 1.8981195 1.9661968 1.9661968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.46667 1655 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142055 -6.5142055 -6.5119850 -6.5119850 -6.5116600 -6.5116600 -6.5045590 -6.5045590 -6.5044981 -6.5044981 -5.7618481 -5.7618481 -3.3048997 -3.3048997 -3.2771185 -3.2771185 -3.2564101 -3.2564101 -1.5117555 -1.5117555 -1.5105952 -1.5105952 -1.5077716 -1.5077716 -1.5049814 -1.5049814 -1.5045239 -1.5045239 -1.5019580 -1.5019580 -1.5011529 -1.5011529 -1.4992894 -1.4992894 -1.4985640 -1.4985640 -1.4967245 -1.4967245 -0.0670873 -0.0670873 0.0355312 0.0355312 0.2087431 0.2087431 0.3135156 0.3135156 0.4187101 0.4187101 0.4523969 0.4523969 0.4752398 0.4752398 0.4995413 0.4995413 0.5570105 0.5570105 0.6572702 0.6572702 0.6902680 0.6902680 0.7730166 0.7730166 0.8679568 0.8679568 0.9582376 0.9582376 1.0076906 1.0076906 1.1401760 1.1401760 1.2166816 1.2166816 1.2814510 1.2814510 1.3885367 1.3885367 1.6598346 1.6598346 1.6858155 1.6858155 1.7169566 1.7169566 1.8065915 1.8065915 1.8565867 1.8565867 1.8910919 1.8910919 1.9707143 1.9707143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.50000 0.48889 1656 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142273 -6.5142064 -6.5142064 -6.5119864 -6.5119864 -6.5116593 -6.5116593 -6.5045590 -6.5045590 -6.5044988 -6.5044988 -5.7618474 -5.7618474 -3.3049116 -3.3049116 -3.2771174 -3.2771174 -3.2564092 -3.2564092 -1.5117624 -1.5117624 -1.5105672 -1.5105672 -1.5077744 -1.5077744 -1.5049995 -1.5049995 -1.5045531 -1.5045531 -1.5019423 -1.5019423 -1.5010732 -1.5010732 -1.4992656 -1.4992656 -1.4985485 -1.4985485 -1.4967396 -1.4967396 -0.0622269 -0.0622269 0.0353951 0.0353951 0.2061243 0.2061243 0.3096327 0.3096327 0.4194466 0.4194466 0.4526594 0.4526594 0.4749508 0.4749508 0.5002961 0.5002961 0.5568537 0.5568537 0.6575130 0.6575130 0.6920467 0.6920467 0.7696985 0.7696985 0.8719829 0.8719829 0.9534114 0.9534114 1.0028803 1.0028803 1.1449671 1.1449671 1.2171253 1.2171253 1.2759110 1.2759110 1.3829161 1.3829161 1.6659374 1.6659374 1.6853416 1.6853416 1.7227048 1.7227048 1.8036239 1.8036239 1.8513194 1.8513194 1.8872505 1.8872505 1.9770028 1.9770028 1.9985833 1.9985833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.00000 1657 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140890 -6.5140573 -6.5140535 -6.5119929 -6.5119876 -6.5116853 -6.5116715 -6.5045863 -6.5045858 -6.5045505 -6.5044694 -5.7619182 -5.7619138 -3.3037010 -3.3036912 -3.2772317 -3.2772314 -3.2565118 -3.2565100 -1.5164256 -1.5159771 -1.5103078 -1.5100583 -1.5088582 -1.5078658 -1.5055894 -1.5049126 -1.5037160 -1.5034514 -1.5027523 -1.5020526 -1.5019959 -1.5019498 -1.5012509 -1.5009804 -1.4994811 -1.4989733 -1.4970074 -1.4964354 -0.3040079 -0.1659782 -0.0952465 -0.0832483 0.2017883 0.2425438 0.2647870 0.4492819 0.4626681 0.4917357 0.4970718 0.4987546 0.5095454 0.5138977 0.5314094 0.5364163 0.5546385 0.5669295 0.7199004 0.7820519 0.8098911 0.8722665 0.9153727 0.9591662 0.9847891 1.0176722 1.0373119 1.0665147 1.1371448 1.1967483 1.2127902 1.2355386 1.2920629 1.3883878 1.3944681 1.4148856 1.4463826 1.4540720 1.4613580 1.4892279 1.5034925 1.5523402 1.5984059 1.7197549 1.7290138 1.7293893 1.7344790 1.7614681 1.7992923 1.8416668 1.8912397 1.9241572 1.9258073 1.9815852 1.9862511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.25000 0.00000 0.02222 1658 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140902 -6.5140617 -6.5140550 -6.5119933 -6.5119881 -6.5116873 -6.5116715 -6.5045866 -6.5045859 -6.5045550 -6.5044700 -5.7619178 -5.7619135 -3.3037068 -3.3036975 -3.2772311 -3.2772309 -3.2565112 -3.2565099 -1.5164213 -1.5159273 -1.5102589 -1.5100364 -1.5088868 -1.5078908 -1.5056073 -1.5049916 -1.5037110 -1.5034445 -1.5027617 -1.5020884 -1.5020323 -1.5019434 -1.5012677 -1.5010608 -1.4994876 -1.4989859 -1.4970364 -1.4964392 -0.3034812 -0.1655222 -0.0947860 -0.0827641 0.2023017 0.2429877 0.2651943 0.4492542 0.4627581 0.4904109 0.4981238 0.4987372 0.5093400 0.5135988 0.5314662 0.5362628 0.5544120 0.5674596 0.7197493 0.7776357 0.8101939 0.8723177 0.9145639 0.9533166 0.9786719 1.0108402 1.0380607 1.0690974 1.1437794 1.1971807 1.2134336 1.2417130 1.2973455 1.3666736 1.4006217 1.4197534 1.4374835 1.4419756 1.4558896 1.5127716 1.5128717 1.5634590 1.5995651 1.6918172 1.7045854 1.7469505 1.7611337 1.7648947 1.7997857 1.8416242 1.8819290 1.9224700 1.9264429 1.9778205 1.9903217 1.9995972 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)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.04444 1659 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140920 -6.5140630 -6.5140624 -6.5119958 -6.5119894 -6.5116840 -6.5116698 -6.5045857 -6.5045848 -6.5045536 -6.5044716 -5.7619168 -5.7619126 -3.3037243 -3.3037173 -3.2772294 -3.2772289 -3.2565097 -3.2565088 -1.5162916 -1.5157941 -1.5101551 -1.5099073 -1.5089802 -1.5080135 -1.5056061 -1.5050159 -1.5036801 -1.5033451 -1.5027501 -1.5021240 -1.5020709 -1.5019117 -1.5013189 -1.5011326 -1.4994809 -1.4989460 -1.4970382 -1.4964843 -0.3019015 -0.1641556 -0.0934043 -0.0813130 0.2038401 0.2443151 0.2664136 0.4491738 0.4629971 0.4877674 0.4986393 0.4999676 0.5087300 0.5127692 0.5316277 0.5357262 0.5537390 0.5689508 0.7190740 0.7657678 0.8110536 0.8723108 0.9110563 0.9375467 0.9641949 0.9928937 1.0399486 1.0743664 1.1622144 1.1984937 1.2147609 1.2591048 1.3093007 1.3359957 1.3851236 1.4105619 1.4313551 1.4437703 1.4563608 1.5352743 1.5449333 1.5844394 1.6054502 1.6634471 1.6795826 1.7511774 1.7624154 1.8003573 1.8005712 1.8413199 1.8632386 1.9207196 1.9257568 1.9588220 1.9762452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.06667 1660 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5140935 -6.5140680 -6.5140659 -6.5119958 -6.5119903 -6.5116836 -6.5116749 -6.5045861 -6.5045851 -6.5045540 -6.5044738 -5.7619151 -5.7619112 -3.3037521 -3.3037473 -3.2772273 -3.2772265 -3.2565073 -3.2565067 -1.5161388 -1.5155898 -1.5099356 -1.5097079 -1.5090774 -1.5080946 -1.5057651 -1.5050721 -1.5036438 -1.5032784 -1.5027526 -1.5021615 -1.5021303 -1.5018961 -1.5013924 -1.5012054 -1.4995015 -1.4989418 -1.4970514 -1.4965030 -0.2992708 -0.1618841 -0.0911059 -0.0789012 0.2063978 0.2465099 0.2684308 0.4490349 0.4632699 0.4848156 0.4983367 0.5016864 0.5076787 0.5115656 0.5318689 0.5345837 0.5526551 0.5711402 0.7167715 0.7502596 0.8122779 0.8717916 0.8994066 0.9186241 0.9479396 0.9683387 1.0427527 1.0793399 1.1890411 1.2010769 1.2161716 1.2817936 1.3060056 1.3150343 1.3561474 1.3975059 1.4416273 1.4580426 1.4600495 1.5578974 1.5691800 1.5950113 1.6179289 1.6558466 1.6627053 1.7404409 1.7638131 1.7983197 1.8318909 1.8405462 1.8425645 1.9192277 1.9299685 1.9399022 1.9507519 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.08889 1661 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141186 -6.5140980 -6.5140727 -6.5140712 -6.5119950 -6.5119897 -6.5116833 -6.5116748 -6.5045847 -6.5045846 -6.5045524 -6.5044743 -5.7619128 -5.7619090 -3.3037918 -3.3037872 -3.2772236 -3.2772228 -3.2565039 -3.2565034 -1.5159135 -1.5153809 -1.5096473 -1.5094507 -1.5091412 -1.5081944 -1.5058497 -1.5051625 -1.5035751 -1.5032021 -1.5027188 -1.5022640 -1.5022175 -1.5018656 -1.5014870 -1.5013005 -1.4994818 -1.4989196 -1.4970472 -1.4965008 -0.2955921 -0.1587164 -0.0878962 -0.0755377 0.2099660 0.2495469 0.2712244 0.4488316 0.4633405 0.4820232 0.4975945 0.5028913 0.5059620 0.5102596 0.5321326 0.5324674 0.5513418 0.5736311 0.7093308 0.7376865 0.8133807 0.8698022 0.8754377 0.9003434 0.9366354 0.9412794 1.0464304 1.0831601 1.2024601 1.2171073 1.2233265 1.2672599 1.3028164 1.3113727 1.3304055 1.4058277 1.4486402 1.4631692 1.4853602 1.5613874 1.5719789 1.5988981 1.6353055 1.6666002 1.6793738 1.7195757 1.7662138 1.7889319 1.8253150 1.8367634 1.8501115 1.9172198 1.9266743 1.9351476 1.9351984 1.9804605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.11111 1662 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141239 -6.5141082 -6.5140790 -6.5140755 -6.5119946 -6.5119889 -6.5116823 -6.5116743 -6.5045842 -6.5045837 -6.5045507 -6.5044748 -5.7619100 -5.7619062 -3.3038419 -3.3038363 -3.2772188 -3.2772182 -3.2564997 -3.2564992 -1.5156477 -1.5151163 -1.5094320 -1.5092914 -1.5089754 -1.5083533 -1.5059492 -1.5052607 -1.5034885 -1.5030914 -1.5026767 -1.5023836 -1.5023340 -1.5018291 -1.5016190 -1.5014214 -1.4994555 -1.4988903 -1.4970403 -1.4964978 -0.2908699 -0.1546663 -0.0837841 -0.0712377 0.2145316 0.2533863 0.2747613 0.4485476 0.4628169 0.4798570 0.4962186 0.5027516 0.5031024 0.5093342 0.5291905 0.5323377 0.5501456 0.5759284 0.6947832 0.7327472 0.8129381 0.8471919 0.8638960 0.8789141 0.9161689 0.9314298 1.0509404 1.0857749 1.2058621 1.2156181 1.2373858 1.2522987 1.2887662 1.2900371 1.3491582 1.4172168 1.4575074 1.4782516 1.5051644 1.5574918 1.5584251 1.6028357 1.6658664 1.6824813 1.6948694 1.7086169 1.7709548 1.7733071 1.8173380 1.8288661 1.8471163 1.9079650 1.9108633 1.9334225 1.9528480 1.9565306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.13333 1663 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141204 -6.5141197 -6.5140868 -6.5140800 -6.5119881 -6.5119849 -6.5116760 -6.5116705 -6.5045808 -6.5045761 -6.5045471 -6.5044753 -5.7619065 -5.7619029 -3.3039001 -3.3038947 -3.2772125 -3.2772125 -3.2564941 -3.2564938 -1.5152755 -1.5147964 -1.5094953 -1.5088827 -1.5086381 -1.5084369 -1.5060459 -1.5053163 -1.5033706 -1.5029187 -1.5026239 -1.5025014 -1.5024043 -1.5017707 -1.5016633 -1.5015056 -1.4994110 -1.4988280 -1.4970238 -1.4964497 -0.2851104 -0.1497533 -0.0787827 -0.0660209 0.2200760 0.2579735 0.2789973 0.4481474 0.4612945 0.4787515 0.4941016 0.4961260 0.5019450 0.5091446 0.5255414 0.5323541 0.5493854 0.5774220 0.6787414 0.7320205 0.8065316 0.8199486 0.8493823 0.8599673 0.8988827 0.9286547 1.0562138 1.0870762 1.2026971 1.2086153 1.2145159 1.2445303 1.2670324 1.3141505 1.3695056 1.4169637 1.4687868 1.5046321 1.5082030 1.5417282 1.5759837 1.6100750 1.6666087 1.6876863 1.6937628 1.7334885 1.7657933 1.7801258 1.8129579 1.8184353 1.8424233 1.8960719 1.8981620 1.9295954 1.9341454 1.9763897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.15556 1664 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141269 -6.5141258 -6.5140951 -6.5140889 -6.5119857 -6.5119853 -6.5116716 -6.5116690 -6.5045782 -6.5045751 -6.5045408 -6.5044753 -5.7619026 -5.7618991 -3.3039672 -3.3039610 -3.2772063 -3.2772059 -3.2564887 -3.2564872 -1.5149152 -1.5144474 -1.5096814 -1.5087447 -1.5082657 -1.5081607 -1.5061770 -1.5054280 -1.5032506 -1.5028851 -1.5026143 -1.5025830 -1.5023909 -1.5018357 -1.5017102 -1.5016377 -1.4993221 -1.4987608 -1.4970359 -1.4964460 -0.2783222 -0.1440039 -0.0729089 -0.0599178 0.2265765 0.2632296 0.2838716 0.4475121 0.4586952 0.4787335 0.4840516 0.4912236 0.4997542 0.5092736 0.5229459 0.5320015 0.5491362 0.5773696 0.6652228 0.7328744 0.7881159 0.7964376 0.8261279 0.8510840 0.8902472 0.9261876 1.0621416 1.0865657 1.1782597 1.1949526 1.2059638 1.2292780 1.2565933 1.3552434 1.3769122 1.4076309 1.4735296 1.5169249 1.5216068 1.5470977 1.5931048 1.6300755 1.6451754 1.6676132 1.7046870 1.7521863 1.7644896 1.7881858 1.8010622 1.8317739 1.8497679 1.8773902 1.8970790 1.9148947 1.9275793 1.9885217 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1182.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.17778 1665 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141322 -6.5141219 -6.5141022 -6.5141019 -6.5119830 -6.5119824 -6.5116692 -6.5116681 -6.5045762 -6.5045716 -6.5045350 -6.5044748 -5.7618984 -5.7618951 -3.3040395 -3.3040343 -3.2771991 -3.2771990 -3.2564821 -3.2564809 -1.5144108 -1.5140956 -1.5098574 -1.5088929 -1.5077488 -1.5076439 -1.5063256 -1.5055203 -1.5031381 -1.5029676 -1.5027381 -1.5025616 -1.5021798 -1.5019505 -1.5017837 -1.5015967 -1.4992857 -1.4987089 -1.4970109 -1.4964374 -0.2705162 -0.1374533 -0.0661858 -0.0529658 0.2340018 0.2690509 0.2893064 0.4460901 0.4553227 0.4669382 0.4793978 0.4876267 0.4969051 0.5092136 0.5216103 0.5310144 0.5493083 0.5749545 0.6553913 0.7345726 0.7664395 0.7720795 0.7997996 0.8509083 0.8849894 0.9230242 1.0685384 1.0831917 1.1555735 1.1707907 1.1909751 1.2280110 1.2556541 1.3715028 1.3775164 1.4131215 1.4728168 1.5085575 1.5530439 1.5649917 1.5978731 1.6376539 1.6410459 1.6596211 1.7050897 1.7434146 1.7544747 1.7873548 1.8219581 1.8377364 1.8683564 1.8773268 1.9012770 1.9028529 1.9269501 1.9906078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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 1182.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.20000 1666 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141404 -6.5141298 -6.5141122 -6.5141111 -6.5119821 -6.5119817 -6.5116687 -6.5116675 -6.5045753 -6.5045696 -6.5045313 -6.5044749 -5.7618939 -5.7618908 -3.3041181 -3.3041130 -3.2771917 -3.2771917 -3.2564753 -3.2564744 -1.5140185 -1.5137188 -1.5100342 -1.5090984 -1.5071788 -1.5070835 -1.5064695 -1.5056971 -1.5031071 -1.5030740 -1.5028944 -1.5024812 -1.5021194 -1.5020438 -1.5019419 -1.5015082 -1.4992399 -1.4986691 -1.4970074 -1.4964335 -0.2617072 -0.1301492 -0.0586447 -0.0452173 0.2423122 0.2752898 0.2952002 0.4382776 0.4515167 0.4517548 0.4801567 0.4833627 0.4934766 0.5087138 0.5207931 0.5290375 0.5497817 0.5695296 0.6490729 0.7368818 0.7458670 0.7496434 0.7739685 0.8543484 0.8798024 0.9185742 1.0751159 1.0754693 1.1350877 1.1495155 1.1739830 1.2324793 1.2582984 1.3589285 1.3590722 1.4559636 1.4744590 1.4981714 1.5628515 1.5836666 1.6026521 1.6050018 1.6653090 1.6728358 1.7184135 1.7207506 1.7366969 1.7875372 1.8189058 1.8513604 1.8845544 1.8927862 1.9106013 1.9111512 1.9320429 1.9970104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.22222 1667 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141516 -6.5141332 -6.5141213 -6.5141210 -6.5119839 -6.5119827 -6.5116700 -6.5116667 -6.5045753 -6.5045675 -6.5045284 -6.5044767 -5.7618891 -5.7618863 -3.3041991 -3.3041956 -3.2771841 -3.2771840 -3.2564684 -3.2564676 -1.5135527 -1.5133711 -1.5102388 -1.5093619 -1.5067036 -1.5065299 -1.5063947 -1.5058779 -1.5032776 -1.5031692 -1.5029886 -1.5024788 -1.5021915 -1.5021126 -1.5018343 -1.5013919 -1.4991889 -1.4986551 -1.4970061 -1.4965287 -0.2519134 -0.1221548 -0.0503266 -0.0367422 0.2514552 0.2817439 0.3014208 0.4162071 0.4475013 0.4478200 0.4785617 0.4802938 0.4892999 0.5077753 0.5198428 0.5256455 0.5504631 0.5611319 0.6455493 0.7226303 0.7366124 0.7396648 0.7503627 0.8587561 0.8733027 0.9127207 1.0624048 1.0814345 1.1156140 1.1361337 1.1604730 1.2380277 1.2617609 1.3346508 1.3449670 1.4787436 1.4824201 1.5030194 1.5564066 1.5726870 1.5800819 1.6305281 1.6710918 1.6995096 1.7006176 1.7152621 1.7406766 1.7945299 1.7991771 1.8750938 1.8763716 1.9029141 1.9202585 1.9360872 1.9634506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.24444 1668 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141612 -6.5141461 -6.5141325 -6.5141230 -6.5119878 -6.5119832 -6.5116703 -6.5116687 -6.5045768 -6.5045679 -6.5045246 -6.5044821 -5.7618843 -5.7618817 -3.3042826 -3.3042798 -3.2771780 -3.2771767 -3.2564610 -3.2564608 -1.5132249 -1.5130066 -1.5104204 -1.5095930 -1.5068692 -1.5061897 -1.5058183 -1.5057201 -1.5034310 -1.5033412 -1.5029904 -1.5026660 -1.5022599 -1.5022413 -1.5016559 -1.5012589 -1.4991525 -1.4986165 -1.4970300 -1.4965956 -0.2411593 -0.1135581 -0.0412854 -0.0276364 0.2613546 0.2881282 0.3077894 0.3905383 0.4434085 0.4454184 0.4735698 0.4787975 0.4839161 0.5067136 0.5183683 0.5203481 0.5509925 0.5512664 0.6440561 0.7020570 0.7290402 0.7295035 0.7433263 0.8620529 0.8649032 0.9063840 1.0444848 1.0869242 1.1003917 1.1278867 1.1519753 1.2432227 1.2644641 1.3098681 1.3338061 1.4635405 1.4847668 1.5323392 1.5404037 1.5637543 1.5708634 1.6389350 1.6640966 1.6901834 1.7099679 1.7247298 1.7493850 1.7932613 1.8143203 1.8676040 1.8946395 1.9007069 1.9231205 1.9792413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.26667 1669 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141762 -6.5141527 -6.5141409 -6.5141376 -6.5119859 -6.5119809 -6.5116679 -6.5116670 -6.5045763 -6.5045662 -6.5045196 -6.5044809 -5.7618792 -5.7618769 -3.3043670 -3.3043641 -3.2771695 -3.2771683 -3.2564538 -3.2564532 -1.5128569 -1.5126707 -1.5105855 -1.5097994 -1.5070254 -1.5062640 -1.5052278 -1.5051752 -1.5035501 -1.5035238 -1.5030889 -1.5028585 -1.5023255 -1.5022000 -1.5014104 -1.5010678 -1.4990974 -1.4985529 -1.4970120 -1.4965605 -0.2294760 -0.1044764 -0.0315957 -0.0180273 0.2718845 0.2940347 0.3140607 0.3644289 0.4393297 0.4417474 0.4691294 0.4744934 0.4764733 0.5060901 0.5130604 0.5162060 0.5413402 0.5521370 0.6439838 0.6854022 0.7126386 0.7255816 0.7471875 0.8545526 0.8611726 0.9022812 1.0238068 1.0909222 1.0910622 1.1213854 1.1488869 1.2459700 1.2654856 1.2878111 1.3280470 1.4419986 1.4919551 1.5026317 1.5424990 1.5474999 1.6054652 1.6189584 1.6632235 1.6704557 1.7197354 1.7210506 1.7714273 1.8125941 1.8355262 1.8618925 1.8848688 1.9274382 1.9308815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.28889 1670 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141804 -6.5141641 -6.5141519 -6.5141503 -6.5119848 -6.5119830 -6.5116652 -6.5116640 -6.5045751 -6.5045644 -6.5045149 -6.5044806 -5.7618745 -5.7618722 -3.3044511 -3.3044476 -3.2771614 -3.2771608 -3.2564468 -3.2564463 -1.5124396 -1.5122590 -1.5107257 -1.5100688 -1.5072110 -1.5064753 -1.5046637 -1.5046310 -1.5036851 -1.5036806 -1.5032173 -1.5030668 -1.5024290 -1.5021391 -1.5010655 -1.5008225 -1.4990525 -1.4985131 -1.4969962 -1.4965711 -0.2169028 -0.0950745 -0.0213540 -0.0080902 0.2827635 0.2988996 0.3197705 0.3393167 0.4353338 0.4357788 0.4655058 0.4661527 0.4671123 0.5037242 0.5074766 0.5133917 0.5338139 0.5529982 0.6448475 0.6729758 0.6996630 0.7248436 0.7514843 0.8426760 0.8537271 0.9028056 1.0030180 1.0858487 1.0936517 1.1153969 1.1504124 1.2413095 1.2652422 1.2739748 1.3281440 1.4210859 1.4702966 1.4995466 1.5193151 1.5537651 1.5931365 1.6168019 1.6616546 1.6741553 1.7078053 1.7165600 1.8130206 1.8217487 1.8501217 1.8754795 1.8762098 1.9346996 1.9661272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.31111 1671 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141918 -6.5141737 -6.5141616 -6.5141611 -6.5119843 -6.5119841 -6.5116650 -6.5116644 -6.5045760 -6.5045617 -6.5045131 -6.5044812 -5.7618698 -5.7618678 -3.3045314 -3.3045287 -3.2771539 -3.2771533 -3.2564404 -3.2564395 -1.5121157 -1.5119970 -1.5108448 -1.5103521 -1.5073561 -1.5066703 -1.5042604 -1.5041874 -1.5038457 -1.5036692 -1.5033829 -1.5031426 -1.5024184 -1.5021096 -1.5008096 -1.5005921 -1.4990456 -1.4984774 -1.4969771 -1.4965864 -0.2034948 -0.0855817 -0.0106926 0.0019435 0.2927014 0.3020011 0.3153114 0.3263573 0.4275851 0.4315686 0.4499760 0.4579878 0.4649569 0.4967960 0.5080671 0.5101265 0.5284504 0.5537867 0.6462690 0.6644503 0.6905196 0.7255005 0.7558495 0.8302144 0.8413453 0.9063060 0.9843749 1.0825314 1.0945219 1.1109564 1.1548051 1.2285695 1.2653298 1.2694571 1.3325792 1.4034596 1.4386239 1.4931460 1.5094205 1.5608728 1.5677494 1.5976050 1.6535091 1.6684710 1.7143012 1.7341333 1.8104910 1.8370741 1.8667617 1.8820064 1.9042308 1.9491458 1.9925130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.33333 1672 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141983 -6.5141787 -6.5141690 -6.5141670 -6.5119835 -6.5119807 -6.5116636 -6.5116630 -6.5045753 -6.5045603 -6.5045095 -6.5044812 -5.7618655 -5.7618636 -3.3046088 -3.3046041 -3.2771467 -3.2771462 -3.2564345 -3.2564328 -1.5118430 -1.5117908 -1.5108510 -1.5105340 -1.5074817 -1.5068212 -1.5041935 -1.5041082 -1.5038029 -1.5034780 -1.5032779 -1.5031427 -1.5023996 -1.5020785 -1.5005373 -1.5003110 -1.4989848 -1.4984596 -1.4969406 -1.4965970 -0.1893192 -0.0763231 0.0002119 0.0117751 0.2881480 0.3025568 0.3095273 0.3302331 0.4183904 0.4279559 0.4309047 0.4490924 0.4651777 0.4909870 0.5066627 0.5088263 0.5249638 0.5544503 0.6479680 0.6590906 0.6848077 0.7263898 0.7594578 0.8187816 0.8267247 0.9095311 0.9698829 1.0780218 1.0927159 1.1107305 1.1601967 1.2166806 1.2661521 1.2670218 1.3394085 1.3914600 1.4078992 1.4698828 1.5137866 1.5468822 1.5675647 1.5743978 1.6384617 1.6481680 1.7182742 1.7782880 1.7954462 1.8240873 1.8876417 1.9191774 1.9202038 1.9769673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.00000 0.35556 1673 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142058 -6.5142008 -6.5141805 -6.5141733 -6.5119830 -6.5119815 -6.5116682 -6.5116654 -6.5045757 -6.5045640 -6.5045083 -6.5044829 -5.7618615 -5.7618598 -3.3046794 -3.3046758 -3.2771404 -3.2771399 -3.2564287 -3.2564280 -1.5116953 -1.5116434 -1.5108925 -1.5106829 -1.5076279 -1.5071536 -1.5043996 -1.5042831 -1.5038850 -1.5036143 -1.5027729 -1.5027659 -1.5023946 -1.5020604 -1.5003176 -1.5000848 -1.4989395 -1.4984886 -1.4969508 -1.4966214 -0.1744696 -0.0677601 0.0111202 0.0210472 0.2708712 0.3000495 0.3165232 0.3348768 0.4087010 0.4099646 0.4259567 0.4418100 0.4663457 0.4860489 0.5032201 0.5083075 0.5236905 0.5549117 0.6496872 0.6560435 0.6819849 0.7265508 0.7605366 0.8109711 0.8114833 0.9099682 0.9611415 1.0720941 1.0865241 1.1156855 1.1657228 1.2099169 1.2607601 1.2704769 1.3468985 1.3778552 1.3869478 1.4475881 1.5049904 1.5415287 1.5477070 1.5766995 1.6198723 1.6282159 1.7265612 1.7729646 1.8055256 1.8283993 1.9023283 1.9216466 1.9684074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.37778 1674 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142110 -6.5142089 -6.5141873 -6.5141805 -6.5119826 -6.5119807 -6.5116678 -6.5116652 -6.5045749 -6.5045643 -6.5045050 -6.5044827 -5.7618578 -5.7618564 -3.3047424 -3.3047394 -3.2771346 -3.2771340 -3.2564235 -3.2564228 -1.5116949 -1.5115227 -1.5107958 -1.5107605 -1.5077300 -1.5073168 -1.5045052 -1.5044086 -1.5040340 -1.5037744 -1.5023727 -1.5023726 -1.5023127 -1.5019897 -1.5000670 -1.4998456 -1.4988789 -1.4984878 -1.4969264 -1.4966382 -0.1590681 -0.0605268 0.0217145 0.0293929 0.2561864 0.2946458 0.3179796 0.3432711 0.3860501 0.4039227 0.4240344 0.4368996 0.4681047 0.4814821 0.4999548 0.5060838 0.5247388 0.5550850 0.6512718 0.6545802 0.6814451 0.7253282 0.7572414 0.7964882 0.8094580 0.9071350 0.9577864 1.0673613 1.0751764 1.1246077 1.1722968 1.2056071 1.2559745 1.2750293 1.3493528 1.3531958 1.3887827 1.4280823 1.4866359 1.5236217 1.5473323 1.5784237 1.6014136 1.6151022 1.7373545 1.7533255 1.7859588 1.8688580 1.9172247 1.9200358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.40000 1675 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142131 -6.5141938 -6.5141840 -6.5119818 -6.5119778 -6.5116667 -6.5116646 -6.5045716 -6.5045643 -6.5045011 -6.5044812 -5.7618546 -5.7618534 -3.3047972 -3.3047937 -3.2771291 -3.2771288 -3.2564189 -3.2564177 -1.5117350 -1.5114903 -1.5107101 -1.5106807 -1.5078082 -1.5074574 -1.5045992 -1.5044859 -1.5041615 -1.5039067 -1.5022983 -1.5021880 -1.5019101 -1.5017946 -1.4997943 -1.4996345 -1.4987953 -1.4984911 -1.4968960 -1.4966481 -0.1432819 -0.0554418 0.0315813 0.0365450 0.2460931 0.2873015 0.3130782 0.3550222 0.3633582 0.4009917 0.4218345 0.4345772 0.4701436 0.4771379 0.4969715 0.5029436 0.5273087 0.5548374 0.6526336 0.6541037 0.6826283 0.7224620 0.7505260 0.7822346 0.8140610 0.9025531 0.9573522 1.0598633 1.0663647 1.1363897 1.1802895 1.1980993 1.2572637 1.2792924 1.3219278 1.3558429 1.3957629 1.4132064 1.4698662 1.5007296 1.5498630 1.5672984 1.5892426 1.6165761 1.7332069 1.7494291 1.7665900 1.8849927 1.9326786 1.9336535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.42222 1676 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142188 -6.5141991 -6.5141984 -6.5119831 -6.5119816 -6.5116674 -6.5116631 -6.5045722 -6.5045653 -6.5044991 -6.5044845 -5.7618521 -5.7618509 -3.3048429 -3.3048394 -3.2771255 -3.2771248 -3.2564155 -3.2564144 -1.5118184 -1.5115869 -1.5106341 -1.5105793 -1.5077761 -1.5075994 -1.5046898 -1.5045973 -1.5042578 -1.5041246 -1.5022737 -1.5021635 -1.5016277 -1.5015364 -1.4996068 -1.4994819 -1.4987361 -1.4985103 -1.4968964 -1.4967033 -0.1273382 -0.0534125 0.0402134 0.0424507 0.2413185 0.2794135 0.3049490 0.3414095 0.3679023 0.4007631 0.4188876 0.4336202 0.4721239 0.4733661 0.4943695 0.4996815 0.5307001 0.5539929 0.6537132 0.6541854 0.6850561 0.7181345 0.7433192 0.7690915 0.8225433 0.8970291 0.9584330 1.0425241 1.0703789 1.1504301 1.1785161 1.1970002 1.2655998 1.2810784 1.2958366 1.3532166 1.4034773 1.4056407 1.4596386 1.4799436 1.5394884 1.5493665 1.5917131 1.6264893 1.7131890 1.7453719 1.7647215 1.8759578 1.9487397 1.9626625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.44444 1677 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142234 -6.5142030 -6.5142024 -6.5119829 -6.5119810 -6.5116669 -6.5116630 -6.5045711 -6.5045660 -6.5044965 -6.5044850 -5.7618500 -5.7618490 -3.3048775 -3.3048744 -3.2771223 -3.2771215 -3.2564126 -3.2564116 -1.5118531 -1.5116753 -1.5105482 -1.5104989 -1.5078190 -1.5076996 -1.5047417 -1.5046724 -1.5043423 -1.5042294 -1.5022396 -1.5021560 -1.5013726 -1.5013159 -1.4994534 -1.4993583 -1.4986816 -1.4985270 -1.4968616 -1.4967254 -0.1115508 -0.0551608 0.0470546 0.0472362 0.2418762 0.2722972 0.2961853 0.3210096 0.3808608 0.4023960 0.4155443 0.4315395 0.4710621 0.4736309 0.4923557 0.4967293 0.5345802 0.5523933 0.6545065 0.6545173 0.6883718 0.7128776 0.7378264 0.7574410 0.8332262 0.8899710 0.9617466 1.0247374 1.0792481 1.1621549 1.1663965 1.2092555 1.2696621 1.2778576 1.2797224 1.3469092 1.3971462 1.4153700 1.4588575 1.4634972 1.5216898 1.5303815 1.6032902 1.6391060 1.6938612 1.7265894 1.7790885 1.8609966 1.9653945 1.9884509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.46667 1678 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142265 -6.5142067 -6.5142029 -6.5119826 -6.5119791 -6.5116670 -6.5116632 -6.5045721 -6.5045664 -6.5044941 -6.5044873 -5.7618485 -5.7618479 -3.3049006 -3.3048986 -3.2771202 -3.2771194 -3.2564106 -3.2564105 -1.5118069 -1.5117550 -1.5104844 -1.5104292 -1.5078281 -1.5077789 -1.5047957 -1.5047613 -1.5043928 -1.5043152 -1.5022192 -1.5021345 -1.5011987 -1.5011552 -1.4993431 -1.4992774 -1.4986538 -1.4985579 -1.4968268 -1.4967540 -0.0963513 -0.0608965 0.0509348 0.0516110 0.2469310 0.2666013 0.2890523 0.3033248 0.3930735 0.4054046 0.4120288 0.4265649 0.4708316 0.4741840 0.4912384 0.4942528 0.5387154 0.5499408 0.6548866 0.6550032 0.6923354 0.7072869 0.7352765 0.7477264 0.8451312 0.8807701 0.9684364 1.0076129 1.0920151 1.1435835 1.1840812 1.2238143 1.2470600 1.2687677 1.2940287 1.3377608 1.3954758 1.4178888 1.4581785 1.4661943 1.5026547 1.5119203 1.6180310 1.6513149 1.6770901 1.7082019 1.7946261 1.8445065 1.9825659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.00000 0.48889 1679 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142252 -6.5142076 -6.5142017 -6.5119841 -6.5119811 -6.5116638 -6.5116618 -6.5045696 -6.5045682 -6.5044912 -6.5044894 -5.7618476 -5.7618473 -3.3049116 -3.3049106 -3.2771188 -3.2771181 -3.2564095 -3.2564092 -1.5118243 -1.5118051 -1.5104455 -1.5104217 -1.5077830 -1.5077486 -1.5047888 -1.5047598 -1.5043604 -1.5043464 -1.5021917 -1.5021501 -1.5011053 -1.5010806 -1.4992455 -1.4992255 -1.4986054 -1.4985854 -1.4968531 -1.4967753 -0.0823213 -0.0702147 0.0532489 0.0536315 0.2545170 0.2614171 0.2861160 0.2906584 0.4027426 0.4081866 0.4106248 0.4188607 0.4720726 0.4735351 0.4912903 0.4923828 0.5428501 0.5466965 0.6551501 0.6552076 0.6968330 0.7018461 0.7361799 0.7404601 0.8575333 0.8696929 0.9786978 0.9920110 1.1075988 1.1250628 1.2033203 1.2236718 1.2406636 1.2555093 1.3097992 1.3249855 1.4004665 1.4099250 1.4674710 1.4774705 1.4854450 1.4947835 1.6340888 1.6494691 1.6763235 1.6908919 1.8109204 1.8275778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.00000 1680 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140881 -6.5140573 -6.5140521 -6.5119933 -6.5119870 -6.5116826 -6.5116677 -6.5045870 -6.5045802 -6.5045526 -6.5044702 -5.7619181 -5.7619138 -3.3037008 -3.3036912 -3.2772316 -3.2772307 -3.2565116 -3.2565102 -1.5163834 -1.5159301 -1.5102944 -1.5099905 -1.5088328 -1.5078769 -1.5055852 -1.5049129 -1.5036955 -1.5033727 -1.5027235 -1.5020599 -1.5020011 -1.5019606 -1.5012359 -1.5010479 -1.4994787 -1.4989437 -1.4970367 -1.4964385 -0.3035066 -0.1662849 -0.1003164 -0.0791174 0.2014144 0.2442393 0.2668011 0.4451809 0.4643939 0.4929282 0.4965375 0.4994159 0.5090907 0.5141891 0.5312591 0.5363312 0.5543456 0.5664400 0.7219002 0.7827017 0.8083845 0.8621394 0.9178312 0.9583144 0.9834074 1.0186602 1.0410697 1.0701015 1.1372101 1.1866784 1.2220429 1.2377537 1.2936488 1.3897263 1.3948445 1.4113962 1.4271113 1.4608630 1.4746663 1.4934962 1.5057100 1.5542484 1.6007169 1.7056970 1.7153955 1.7441287 1.7477900 1.7590314 1.7905604 1.8421685 1.8895045 1.9210949 1.9330632 1.9543961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.02222 1681 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140921 -6.5140612 -6.5140570 -6.5119949 -6.5119879 -6.5116842 -6.5116687 -6.5045876 -6.5045816 -6.5045538 -6.5044714 -5.7619178 -5.7619136 -3.3037069 -3.3036985 -3.2772314 -3.2772305 -3.2565113 -3.2565100 -1.5163829 -1.5159193 -1.5102681 -1.5100333 -1.5089006 -1.5079281 -1.5056216 -1.5049882 -1.5036956 -1.5033922 -1.5027328 -1.5020931 -1.5020178 -1.5019413 -1.5012786 -1.5010725 -1.4994798 -1.4989575 -1.4970406 -1.4964663 -0.3029800 -0.1658292 -0.0998419 -0.0786467 0.2019279 0.2446833 0.2672048 0.4452225 0.4643752 0.4915370 0.4972867 0.4997815 0.5088936 0.5138903 0.5313197 0.5361755 0.5541325 0.5669526 0.7217412 0.7782774 0.8086938 0.8622264 0.9169168 0.9527384 0.9770123 1.0119356 1.0419830 1.0724720 1.1438441 1.1870632 1.2240873 1.2426627 1.2989207 1.3672102 1.4013100 1.4144829 1.4254688 1.4419127 1.4742190 1.5071525 1.5215848 1.5651787 1.6016579 1.6807251 1.7168874 1.7366660 1.7592011 1.7735280 1.7913105 1.8415473 1.8792959 1.9207333 1.9302159 1.9635402 1.9933883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.04444 1682 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140902 -6.5140632 -6.5140612 -6.5119957 -6.5119890 -6.5116839 -6.5116682 -6.5045867 -6.5045819 -6.5045536 -6.5044722 -5.7619168 -5.7619127 -3.3037236 -3.3037173 -3.2772296 -3.2772289 -3.2565098 -3.2565088 -1.5162765 -1.5157440 -1.5101506 -1.5099058 -1.5089729 -1.5080194 -1.5056173 -1.5050248 -1.5036642 -1.5033395 -1.5027250 -1.5020906 -1.5020608 -1.5019173 -1.5013273 -1.5011367 -1.4994693 -1.4989458 -1.4970412 -1.4964911 -0.3014007 -0.1644634 -0.0984189 -0.0772356 0.2034671 0.2460114 0.2684121 0.4453415 0.4643020 0.4889323 0.4979737 0.5008576 0.5083476 0.5130631 0.5315006 0.5356470 0.5534892 0.5684079 0.7210362 0.7664216 0.8095606 0.8623656 0.9127948 0.9378419 0.9620265 0.9941845 1.0440651 1.0774615 1.1622558 1.1882328 1.2269874 1.2587849 1.3109643 1.3365469 1.3840129 1.4091245 1.4266907 1.4353615 1.4745834 1.5329966 1.5476197 1.5868446 1.6064977 1.6570686 1.6893236 1.7448421 1.7620431 1.7901045 1.8035868 1.8386605 1.8618512 1.9210968 1.9261752 1.9642013 1.9723216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.06667 1683 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5140927 -6.5140666 -6.5140657 -6.5119954 -6.5119890 -6.5116815 -6.5116696 -6.5045844 -6.5045821 -6.5045521 -6.5044732 -5.7619151 -5.7619111 -3.3037520 -3.3037469 -3.2772269 -3.2772260 -3.2565072 -3.2565064 -1.5161032 -1.5155650 -1.5099298 -1.5097022 -1.5090533 -1.5080963 -1.5057115 -1.5050704 -1.5036165 -1.5032550 -1.5027069 -1.5021482 -1.5021120 -1.5018954 -1.5013954 -1.5012077 -1.4994720 -1.4989163 -1.4970411 -1.4964914 -0.2987705 -0.1621931 -0.0960514 -0.0748896 0.2060265 0.2482077 0.2704091 0.4455082 0.4641028 0.4860689 0.4981097 0.5019972 0.5075400 0.5118285 0.5317677 0.5345171 0.5524412 0.5705525 0.7185824 0.7510656 0.8107746 0.8622228 0.8995448 0.9197635 0.9461484 0.9697956 1.0468035 1.0823625 1.1872159 1.1922961 1.2291497 1.2816697 1.3038331 1.3197017 1.3559102 1.3957366 1.4301239 1.4562859 1.4774805 1.5573727 1.5645423 1.5992106 1.6200115 1.6556218 1.6679941 1.7372834 1.7628178 1.7883315 1.8204671 1.8383210 1.8525163 1.9143288 1.9299497 1.9475118 1.9549742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.08889 1684 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141180 -6.5141000 -6.5140740 -6.5140721 -6.5119950 -6.5119894 -6.5116785 -6.5116694 -6.5045826 -6.5045808 -6.5045506 -6.5044746 -5.7619128 -5.7619090 -3.3037919 -3.3037871 -3.2772230 -3.2772226 -3.2565037 -3.2565032 -1.5158766 -1.5153495 -1.5096478 -1.5094861 -1.5091357 -1.5082232 -1.5058288 -1.5051517 -1.5035483 -1.5031469 -1.5026831 -1.5022441 -1.5022129 -1.5018696 -1.5014747 -1.5013051 -1.4994659 -1.4988951 -1.4970409 -1.4964874 -0.2950926 -0.1590273 -0.0927465 -0.0716176 0.2095969 0.2512463 0.2731721 0.4456750 0.4636339 0.4833167 0.4977087 0.5023633 0.5065577 0.5104133 0.5320549 0.5324210 0.5511512 0.5730048 0.7106175 0.7390096 0.8118356 0.8611393 0.8751057 0.8996998 0.9359656 0.9432522 1.0500980 1.0863191 1.1915407 1.2224350 1.2308406 1.2684857 1.3021963 1.3119895 1.3333937 1.4004690 1.4403899 1.4745719 1.4875800 1.5526057 1.5760856 1.6058699 1.6368544 1.6662755 1.6805982 1.7183534 1.7641586 1.7804315 1.8082852 1.8476408 1.8569374 1.8967950 1.9325876 1.9415457 1.9471011 1.9858912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.11111 1685 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141076 -6.5140776 -6.5140735 -6.5119922 -6.5119840 -6.5116773 -6.5116701 -6.5045818 -6.5045777 -6.5045482 -6.5044744 -5.7619098 -5.7619062 -3.3038416 -3.3038359 -3.2772184 -3.2772178 -3.2564994 -3.2564987 -1.5156035 -1.5150763 -1.5094120 -1.5092737 -1.5089583 -1.5083105 -1.5059366 -1.5052241 -1.5034578 -1.5030306 -1.5026400 -1.5023567 -1.5022865 -1.5018032 -1.5015608 -1.5013908 -1.4994396 -1.4988549 -1.4970250 -1.4964711 -0.2903713 -0.1549796 -0.0885138 -0.0674326 0.2141652 0.2550888 0.2766666 0.4457822 0.4626736 0.4810121 0.4966074 0.5009094 0.5050868 0.5093616 0.5291689 0.5322871 0.5499665 0.5752775 0.6955736 0.7345350 0.8112820 0.8469829 0.8576172 0.8763800 0.9151791 0.9335999 1.0538452 1.0893087 1.1936270 1.2272316 1.2388867 1.2541685 1.2875327 1.2941899 1.3497899 1.4100729 1.4580343 1.4834807 1.5022708 1.5487783 1.5701836 1.6086646 1.6644063 1.6782183 1.6937591 1.7105070 1.7661481 1.7720848 1.8001988 1.8439840 1.8542182 1.8787059 1.9337392 1.9390926 1.9539788 1.9608361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.13333 1686 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141222 -6.5141187 -6.5140844 -6.5140812 -6.5119902 -6.5119862 -6.5116752 -6.5116693 -6.5045791 -6.5045776 -6.5045454 -6.5044751 -5.7619065 -5.7619029 -3.3039002 -3.3038946 -3.2772127 -3.2772123 -3.2564945 -3.2564933 -1.5152513 -1.5147936 -1.5095333 -1.5088659 -1.5086336 -1.5084297 -1.5060371 -1.5053184 -1.5033512 -1.5029507 -1.5026261 -1.5024786 -1.5023510 -1.5017715 -1.5017068 -1.5014937 -1.4993916 -1.4988218 -1.4970457 -1.4964703 -0.2846132 -0.1500695 -0.0833676 -0.0623554 0.2197125 0.2596790 0.2808444 0.4457475 0.4609919 0.4794129 0.4945452 0.4957868 0.5027015 0.5091300 0.5255730 0.5323189 0.5492045 0.5767739 0.6793007 0.7339519 0.8045799 0.8201300 0.8470648 0.8565322 0.8948824 0.9312158 1.0577869 1.0913432 1.1933021 1.2074010 1.2237560 1.2463672 1.2724330 1.3145373 1.3682563 1.4144827 1.4672424 1.5029966 1.5063938 1.5492826 1.5772429 1.6142194 1.6639064 1.6773224 1.6972318 1.7334460 1.7642061 1.7783063 1.7996099 1.8352911 1.8467593 1.8668887 1.9247415 1.9336293 1.9385705 1.9746215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.15556 1687 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141284 -6.5141251 -6.5140956 -6.5140911 -6.5119846 -6.5119839 -6.5116730 -6.5116685 -6.5045787 -6.5045744 -6.5045390 -6.5044762 -5.7619027 -5.7618992 -3.3039673 -3.3039614 -3.2772061 -3.2772060 -3.2564889 -3.2564875 -1.5149000 -1.5144633 -1.5096625 -1.5087424 -1.5082758 -1.5081679 -1.5061973 -1.5054569 -1.5032330 -1.5029003 -1.5026546 -1.5025775 -1.5023292 -1.5018526 -1.5017107 -1.5016537 -1.4993294 -1.4987396 -1.4970100 -1.4964764 -0.2778266 -0.1443232 -0.0773260 -0.0564120 0.2262162 0.2649397 0.2856412 0.4454109 0.4585533 0.4784454 0.4840767 0.4923157 0.5000235 0.5091984 0.5230759 0.5319638 0.5489446 0.5767744 0.6656436 0.7347571 0.7864354 0.7962819 0.8259987 0.8481674 0.8841850 0.9289366 1.0613675 1.0922614 1.1781654 1.1923863 1.2042000 1.2310695 1.2656167 1.3543093 1.3742461 1.4116318 1.4633765 1.5205441 1.5233264 1.5510369 1.5939377 1.6311288 1.6441135 1.6579986 1.7108474 1.7506406 1.7585661 1.7807041 1.8091635 1.8350051 1.8548441 1.8604103 1.9076939 1.9213263 1.9342693 1.9871074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.17778 1688 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141338 -6.5141256 -6.5141038 -6.5141022 -6.5119858 -6.5119849 -6.5116695 -6.5116677 -6.5045769 -6.5045732 -6.5045360 -6.5044778 -5.7618985 -5.7618952 -3.3040404 -3.3040346 -3.2771994 -3.2771990 -3.2564828 -3.2564810 -1.5144297 -1.5141062 -1.5098690 -1.5089249 -1.5077640 -1.5076487 -1.5063407 -1.5055391 -1.5031532 -1.5029655 -1.5027495 -1.5025851 -1.5021995 -1.5020159 -1.5018144 -1.5016449 -1.4992800 -1.4986943 -1.4970213 -1.4965186 -0.2700227 -0.1377758 -0.0704142 -0.0496401 0.2336459 0.2707640 0.2909740 0.4442306 0.4555667 0.4670124 0.4779109 0.4893895 0.4970716 0.5090661 0.5218365 0.5309601 0.5491000 0.5744944 0.6557135 0.7360479 0.7651428 0.7718005 0.8005945 0.8477776 0.8792167 0.9257502 1.0634346 1.0917016 1.1574254 1.1718128 1.1868995 1.2251698 1.2666481 1.3607516 1.3893834 1.4142360 1.4592668 1.5183466 1.5508018 1.5668087 1.5957645 1.6338530 1.6392273 1.6625934 1.7096834 1.7355986 1.7588598 1.7794109 1.8236885 1.8458830 1.8629300 1.8794151 1.8902563 1.9211056 1.9307126 1.9903667 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 96 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.20000 1689 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141431 -6.5141303 -6.5141152 -6.5141122 -6.5119853 -6.5119843 -6.5116688 -6.5116651 -6.5045762 -6.5045699 -6.5045322 -6.5044779 -5.7618939 -5.7618908 -3.3041184 -3.3041133 -3.2771920 -3.2771917 -3.2564759 -3.2564745 -1.5140034 -1.5137277 -1.5100535 -1.5091470 -1.5072047 -1.5070877 -1.5064897 -1.5057069 -1.5031642 -1.5030381 -1.5029134 -1.5025017 -1.5021452 -1.5020432 -1.5019556 -1.5015425 -1.4992338 -1.4986532 -1.4970170 -1.4965163 -0.2612158 -0.1304748 -0.0626640 -0.0420900 0.2419620 0.2770015 0.2967343 0.4376278 0.4504698 0.4526403 0.4765165 0.4865684 0.4936888 0.5084939 0.5210704 0.5289612 0.5495523 0.5693220 0.6493174 0.7362450 0.7448105 0.7511607 0.7750429 0.8502330 0.8760644 0.9210083 1.0619996 1.0890501 1.1403631 1.1501039 1.1705287 1.2266190 1.2702361 1.3450383 1.3761077 1.4542802 1.4599612 1.5091122 1.5644450 1.5669993 1.6031163 1.6177445 1.6637689 1.6749760 1.7117772 1.7196772 1.7445018 1.7787169 1.8267887 1.8572991 1.8769077 1.8884453 1.9049053 1.9244646 1.9368612 1.9986640 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)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.04545 0.22222 1690 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141523 -6.5141382 -6.5141223 -6.5141214 -6.5119858 -6.5119825 -6.5116689 -6.5116655 -6.5045759 -6.5045677 -6.5045277 -6.5044783 -5.7618891 -5.7618863 -3.3041992 -3.3041960 -3.2771849 -3.2771842 -3.2564683 -3.2564676 -1.5135744 -1.5133685 -1.5102333 -1.5093657 -1.5067257 -1.5065713 -1.5064133 -1.5058793 -1.5032823 -1.5031614 -1.5029607 -1.5025191 -1.5023009 -1.5020792 -1.5018080 -1.5014146 -1.4991907 -1.4986360 -1.4970181 -1.4965195 -0.2514247 -0.1224834 -0.0541176 -0.0338307 0.2511143 0.2834339 0.3027822 0.4165007 0.4451934 0.4496797 0.4735428 0.4841307 0.4896799 0.5074612 0.5201002 0.5255721 0.5501847 0.5613234 0.6457256 0.7212274 0.7320946 0.7448624 0.7519402 0.8521719 0.8738494 0.9144357 1.0549387 1.0829629 1.1272485 1.1364903 1.1567183 1.2304367 1.2739768 1.3261118 1.3578198 1.4588447 1.4895700 1.5078621 1.5444260 1.5620871 1.6030620 1.6333966 1.6692745 1.6942779 1.6972587 1.7244173 1.7388286 1.7835373 1.8162966 1.8665785 1.8793375 1.9059653 1.9178586 1.9306038 1.9722255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.24444 1691 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141609 -6.5141450 -6.5141321 -6.5141263 -6.5119856 -6.5119824 -6.5116682 -6.5116650 -6.5045746 -6.5045658 -6.5045238 -6.5044793 -5.7618843 -5.7618816 -3.3042830 -3.3042800 -3.2771770 -3.2771763 -3.2564612 -3.2564605 -1.5131627 -1.5129885 -1.5104141 -1.5095925 -1.5068598 -1.5061874 -1.5058185 -1.5057545 -1.5034521 -1.5033340 -1.5029639 -1.5026383 -1.5023419 -1.5021226 -1.5015933 -1.5012519 -1.4991362 -1.4986003 -1.4970101 -1.4965689 -0.2406737 -0.1138884 -0.0448306 -0.0249560 0.2610319 0.2897354 0.3089400 0.3910960 0.4418129 0.4469127 0.4691847 0.4810619 0.4846916 0.5063064 0.5183506 0.5205655 0.5503631 0.5522544 0.6442001 0.7012314 0.7250323 0.7304760 0.7478502 0.8506423 0.8729039 0.9067482 1.0413830 1.0742357 1.1196710 1.1294511 1.1481515 1.2342755 1.2760450 1.3067689 1.3431481 1.4543797 1.4820779 1.5116936 1.5460049 1.5700974 1.5841204 1.6381303 1.6649054 1.6886847 1.7137036 1.7220517 1.7525687 1.7918770 1.8197529 1.8623054 1.8913690 1.9022838 1.9238331 1.9726143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.26667 1692 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141552 -6.5141390 -6.5141370 -6.5119859 -6.5119804 -6.5116667 -6.5116648 -6.5045739 -6.5045660 -6.5045192 -6.5044801 -5.7618793 -5.7618769 -3.3043676 -3.3043644 -3.2771695 -3.2771682 -3.2564540 -3.2564534 -1.5128118 -1.5126423 -1.5105811 -1.5098072 -1.5070231 -1.5062946 -1.5052202 -1.5051477 -1.5035953 -1.5035078 -1.5030605 -1.5028798 -1.5023602 -1.5021492 -1.5013528 -1.5010638 -1.4990866 -1.4985494 -1.4970152 -1.4965588 -0.2289943 -0.1048074 -0.0348766 -0.0155938 0.2716065 0.2953909 0.3149748 0.3652486 0.4381729 0.4430264 0.4645676 0.4755029 0.4782785 0.5056303 0.5128783 0.5167308 0.5421900 0.5519960 0.6440931 0.6849223 0.7126954 0.7225815 0.7509280 0.8448352 0.8703948 0.9010800 1.0228563 1.0674293 1.1145752 1.1241324 1.1471311 1.2359594 1.2750853 1.2890978 1.3359779 1.4385596 1.4811709 1.4829709 1.5558283 1.5621383 1.5947594 1.6278139 1.6617966 1.6741220 1.7110970 1.7351253 1.7726399 1.8093741 1.8351500 1.8603890 1.8792089 1.9255196 1.9359679 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= 0.25000 0.04545 0.28889 1693 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141807 -6.5141620 -6.5141517 -6.5141474 -6.5119846 -6.5119823 -6.5116670 -6.5116645 -6.5045752 -6.5045628 -6.5045171 -6.5044795 -5.7618744 -5.7618722 -3.3044505 -3.3044475 -3.2771615 -3.2771604 -3.2564465 -3.2564463 -1.5124642 -1.5122683 -1.5107228 -1.5100620 -1.5071945 -1.5064643 -1.5046347 -1.5046195 -1.5037486 -1.5036452 -1.5032236 -1.5030025 -1.5024197 -1.5021228 -1.5010941 -1.5008246 -1.4990722 -1.4985065 -1.4969946 -1.4965495 -0.2164259 -0.0954031 -0.0243536 -0.0059179 0.2826383 0.2994560 0.3205427 0.3406307 0.4339832 0.4370920 0.4597936 0.4666259 0.4707627 0.5039978 0.5069493 0.5137702 0.5348685 0.5527983 0.6449312 0.6727310 0.6998262 0.7217869 0.7544240 0.8363144 0.8613956 0.9012300 1.0029294 1.0640218 1.1090480 1.1190501 1.1524291 1.2321975 1.2713368 1.2773867 1.3361517 1.4192588 1.4512057 1.4876969 1.5353197 1.5635601 1.5820095 1.6298517 1.6560353 1.6804106 1.7042630 1.7285177 1.8076293 1.8195284 1.8528634 1.8685691 1.8743171 1.9375311 1.9695181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.04545 0.31111 1694 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141912 -6.5141726 -6.5141641 -6.5141620 -6.5119844 -6.5119815 -6.5116657 -6.5116645 -6.5045751 -6.5045614 -6.5045141 -6.5044796 -5.7618698 -5.7618678 -3.3045321 -3.3045285 -3.2771539 -3.2771530 -3.2564400 -3.2564394 -1.5121553 -1.5119999 -1.5108310 -1.5103563 -1.5073530 -1.5066600 -1.5042760 -1.5041707 -1.5038557 -1.5036616 -1.5034263 -1.5031741 -1.5024239 -1.5020918 -1.5008409 -1.5005794 -1.4990117 -1.4984852 -1.4969692 -1.4965631 -0.2030233 -0.0859040 -0.0133917 0.0038392 0.2934795 0.2992402 0.3192738 0.3264637 0.4263414 0.4321850 0.4488580 0.4578184 0.4655915 0.4974543 0.5071882 0.5105902 0.5295304 0.5535552 0.6463312 0.6643494 0.6907131 0.7226218 0.7576377 0.8268676 0.8472455 0.9050311 0.9846221 1.0629561 1.1023168 1.1152914 1.1608740 1.2221605 1.2666961 1.2736750 1.3405004 1.4023827 1.4214210 1.4926711 1.5119560 1.5553493 1.5728829 1.6077312 1.6469252 1.6831649 1.7168186 1.7355140 1.8002169 1.8407724 1.8639004 1.8796564 1.9028992 1.9525767 1.9979812 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)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.33333 1695 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141978 -6.5141838 -6.5141688 -6.5141659 -6.5119833 -6.5119818 -6.5116671 -6.5116657 -6.5045752 -6.5045623 -6.5045106 -6.5044818 -5.7618654 -5.7618636 -3.3046084 -3.3046048 -3.2771471 -3.2771463 -3.2564341 -3.2564335 -1.5119076 -1.5117796 -1.5108787 -1.5105233 -1.5075016 -1.5068606 -1.5042483 -1.5040998 -1.5037727 -1.5035212 -1.5032666 -1.5031444 -1.5024181 -1.5020514 -1.5005917 -1.5003330 -1.4989628 -1.4984834 -1.4969535 -1.4966062 -0.1888546 -0.0766318 -0.0021654 0.0133780 0.2865859 0.3027850 0.3123528 0.3302650 0.4155238 0.4288948 0.4323659 0.4493217 0.4647692 0.4917551 0.5061819 0.5088153 0.5259484 0.5541878 0.6480102 0.6590795 0.6850791 0.7238586 0.7596951 0.8183509 0.8310436 0.9086335 0.9701881 1.0621818 1.0961730 1.1120543 1.1703865 1.2113794 1.2617525 1.2741809 1.3455867 1.3909190 1.3937567 1.4802964 1.5050531 1.5347981 1.5758471 1.5843207 1.6320568 1.6670801 1.7207904 1.7735291 1.7886020 1.8285257 1.8835149 1.9180688 1.9224341 1.9783700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.35556 1696 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5142004 -6.5141804 -6.5141723 -6.5119830 -6.5119803 -6.5116692 -6.5116667 -6.5045761 -6.5045622 -6.5045081 -6.5044822 -5.7618615 -5.7618598 -3.3046793 -3.3046757 -3.2771405 -3.2771397 -3.2564287 -3.2564275 -1.5117325 -1.5116290 -1.5109112 -1.5106936 -1.5076273 -1.5071483 -1.5043794 -1.5042753 -1.5038995 -1.5036159 -1.5028016 -1.5027394 -1.5023678 -1.5020512 -1.5003490 -1.5000818 -1.4989227 -1.4984749 -1.4969529 -1.4966191 -0.1740137 -0.0680420 0.0090877 0.0223390 0.2695303 0.3024540 0.3163589 0.3347956 0.4019435 0.4157599 0.4274692 0.4420115 0.4657099 0.4868921 0.5029708 0.5081714 0.5244114 0.5546301 0.6497129 0.6560958 0.6823519 0.7244511 0.7594151 0.8122602 0.8150561 0.9095162 0.9612890 1.0595106 1.0918457 1.1092967 1.1793939 1.2050953 1.2547625 1.2771200 1.3455818 1.3716431 1.3874895 1.4573603 1.4985262 1.5270864 1.5568191 1.5786177 1.6211040 1.6465704 1.7290270 1.7596971 1.8121589 1.8286135 1.8976585 1.9260404 1.9669827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2529.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.37778 1697 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142106 -6.5142084 -6.5141861 -6.5141794 -6.5119823 -6.5119794 -6.5116686 -6.5116664 -6.5045748 -6.5045622 -6.5045043 -6.5044820 -5.7618578 -5.7618563 -3.3047423 -3.3047390 -3.2771346 -3.2771338 -3.2564235 -3.2564220 -1.5117019 -1.5115211 -1.5108415 -1.5107419 -1.5077305 -1.5073112 -1.5044827 -1.5043897 -1.5040091 -1.5037724 -1.5024052 -1.5023530 -1.5022658 -1.5019709 -1.5000964 -1.4998437 -1.4988609 -1.4984720 -1.4969282 -1.4966332 -0.1586232 -0.0607645 0.0200561 0.0303513 0.2548911 0.2967774 0.3174443 0.3429096 0.3833393 0.4062216 0.4258775 0.4371527 0.4673748 0.4824365 0.4997208 0.5061165 0.5251226 0.5547860 0.6512846 0.6546842 0.6819091 0.7236130 0.7560884 0.7978999 0.8124603 0.9071343 0.9576715 1.0551869 1.0852624 1.1114299 1.1866985 1.2035497 1.2477805 1.2809718 1.3298624 1.3665426 1.3897712 1.4356823 1.4823519 1.5270666 1.5397985 1.5674888 1.6205989 1.6261388 1.7367816 1.7420941 1.7948845 1.8679305 1.9126802 1.9258913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.40000 1698 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142135 -6.5141946 -6.5141899 -6.5119846 -6.5119799 -6.5116694 -6.5116667 -6.5045750 -6.5045640 -6.5045035 -6.5044843 -5.7618547 -5.7618534 -3.3047975 -3.3047942 -3.2771295 -3.2771293 -3.2564192 -3.2564182 -1.5117777 -1.5115089 -1.5107793 -1.5106765 -1.5078207 -1.5074765 -1.5046232 -1.5045132 -1.5041749 -1.5039723 -1.5023384 -1.5021786 -1.5019383 -1.5017955 -1.4998382 -1.4996526 -1.4988167 -1.4984953 -1.4969158 -1.4966775 -0.1428515 -0.0556117 0.0303293 0.0371418 0.2445786 0.2891595 0.3122714 0.3539371 0.3628997 0.4021365 0.4234852 0.4353615 0.4692295 0.4782913 0.4967319 0.5030843 0.5274325 0.5545224 0.6526289 0.6542650 0.6831690 0.7210538 0.7505221 0.7828170 0.8161721 0.9028693 0.9570215 1.0499759 1.0766778 1.1198397 1.1889899 1.2040694 1.2467710 1.2823572 1.3101450 1.3673984 1.3945336 1.4179599 1.4692312 1.5070726 1.5446818 1.5514886 1.6043054 1.6303917 1.7173277 1.7530161 1.7769345 1.8843578 1.9318605 1.9356740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.42222 1699 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142241 -6.5142186 -6.5141998 -6.5141978 -6.5119836 -6.5119795 -6.5116699 -6.5116643 -6.5045756 -6.5045636 -6.5045009 -6.5044857 -5.7618520 -5.7618509 -3.3048426 -3.3048398 -3.2771253 -3.2771251 -3.2564154 -3.2564150 -1.5118282 -1.5115622 -1.5106928 -1.5105755 -1.5077786 -1.5076033 -1.5047020 -1.5046440 -1.5042713 -1.5041378 -1.5023059 -1.5021336 -1.5016340 -1.5015319 -1.4996354 -1.4994896 -1.4987570 -1.4985098 -1.4968851 -1.4967078 -0.1269271 -0.0534891 0.0394025 0.0426572 0.2393070 0.2812475 0.3037039 0.3413628 0.3673592 0.4014654 0.4201704 0.4351745 0.4705059 0.4751881 0.4941508 0.4998642 0.5306538 0.5536922 0.6536707 0.6544386 0.6856436 0.7171587 0.7443726 0.7691699 0.8232809 0.8975050 0.9579758 1.0406307 1.0740965 1.1321079 1.1785458 1.2118764 1.2516114 1.2746811 1.3002429 1.3640702 1.3958198 1.4103796 1.4645715 1.4858785 1.5289292 1.5541660 1.5890323 1.6419608 1.6966430 1.7582397 1.7673250 1.8772121 1.9455746 1.9652545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.04545 0.44444 1700 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142240 -6.5142041 -6.5142026 -6.5119843 -6.5119819 -6.5116672 -6.5116632 -6.5045732 -6.5045646 -6.5044982 -6.5044859 -5.7618500 -5.7618491 -3.3048777 -3.3048746 -3.2771224 -3.2771216 -3.2564127 -3.2564120 -1.5118642 -1.5116772 -1.5105991 -1.5104684 -1.5078216 -1.5077048 -1.5047705 -1.5047119 -1.5043497 -1.5042366 -1.5022707 -1.5021209 -1.5013777 -1.5013130 -1.4994529 -1.4993589 -1.4986923 -1.4985272 -1.4968636 -1.4967683 -0.1111662 -0.0551283 0.0465648 0.0471746 0.2389443 0.2745082 0.2943164 0.3222355 0.3798106 0.4028248 0.4166584 0.4338963 0.4701864 0.4745802 0.4921645 0.4969424 0.5343780 0.5521496 0.6543834 0.6549068 0.6889216 0.7126363 0.7391760 0.7573369 0.8326067 0.8905563 0.9611172 1.0267175 1.0801943 1.1467463 1.1619362 1.2229377 1.2453676 1.2744207 1.2961827 1.3548807 1.3900940 1.4174155 1.4663598 1.4698160 1.5091934 1.5474740 1.5891178 1.6550329 1.6768115 1.7405491 1.7819190 1.8630702 1.9614521 1.9907168 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)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.04545 0.46667 1701 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142266 -6.5142053 -6.5142030 -6.5119836 -6.5119787 -6.5116657 -6.5116622 -6.5045717 -6.5045647 -6.5044958 -6.5044831 -5.7618485 -5.7618479 -3.3049005 -3.3048982 -3.2771200 -3.2771192 -3.2564105 -3.2564098 -1.5118091 -1.5117461 -1.5105221 -1.5103944 -1.5078204 -1.5077583 -1.5047584 -1.5047359 -1.5043914 -1.5042902 -1.5022387 -1.5020932 -1.5011944 -1.5011495 -1.4993262 -1.4992712 -1.4986379 -1.4985482 -1.4968187 -1.4967462 -0.0960029 -0.0607564 0.0501040 0.0519407 0.2422395 0.2700026 0.2862296 0.3060299 0.3913209 0.4050971 0.4134907 0.4300157 0.4701603 0.4747865 0.4910839 0.4945160 0.5383227 0.5498418 0.6548444 0.6553579 0.6926515 0.7080684 0.7362861 0.7476978 0.8430862 0.8818209 0.9670520 1.0120561 1.0918376 1.1430223 1.1640033 1.2205935 1.2425601 1.2807190 1.2945669 1.3417693 1.3880907 1.4270810 1.4537184 1.4798827 1.4904143 1.5313486 1.6005810 1.6565133 1.6707026 1.7232976 1.7975434 1.8470066 1.9783165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.04545 0.48889 1702 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142281 -6.5142069 -6.5142050 -6.5119850 -6.5119782 -6.5116651 -6.5116631 -6.5045711 -6.5045650 -6.5044972 -6.5044836 -5.7618477 -5.7618474 -3.3049122 -3.3049108 -3.2771188 -3.2771184 -3.2564097 -3.2564088 -1.5118257 -1.5117863 -1.5104902 -1.5103723 -1.5078362 -1.5077981 -1.5047755 -1.5047703 -1.5044130 -1.5043364 -1.5022179 -1.5021034 -1.5011016 -1.5010792 -1.4992639 -1.4992375 -1.4986079 -1.4985747 -1.4968417 -1.4967703 -0.0820276 -0.0699809 0.0518891 0.0545222 0.2461564 0.2680140 0.2813868 0.2956938 0.4002910 0.4054688 0.4126078 0.4248911 0.4709986 0.4744559 0.4910134 0.4928027 0.5419671 0.5470665 0.6550892 0.6556022 0.6961227 0.7041584 0.7365870 0.7407629 0.8526508 0.8730658 0.9739966 1.0004902 1.1064665 1.1252601 1.1820181 1.2018982 1.2555692 1.2716766 1.3063156 1.3272111 1.3898531 1.4291129 1.4555598 1.4724855 1.4941607 1.5148128 1.6135121 1.6412125 1.6836118 1.7083471 1.8136976 1.8304057 1.9956149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.00000 1703 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5140904 -6.5140602 -6.5140566 -6.5119966 -6.5119875 -6.5116831 -6.5116722 -6.5045910 -6.5045801 -6.5045559 -6.5044740 -5.7619181 -5.7619140 -3.3037008 -3.3036925 -3.2772324 -3.2772311 -3.2565119 -3.2565108 -1.5164165 -1.5159485 -1.5103009 -1.5100680 -1.5088872 -1.5079492 -1.5056136 -1.5049635 -1.5037545 -1.5033386 -1.5027668 -1.5020662 -1.5020054 -1.5019811 -1.5012715 -1.5010870 -1.4994711 -1.4990049 -1.4970778 -1.4964918 -0.3020049 -0.1674152 -0.1086947 -0.0733321 0.2010815 0.2482035 0.2730866 0.4366231 0.4663398 0.4956921 0.4959944 0.5006262 0.5079778 0.5148073 0.5307265 0.5361016 0.5534550 0.5650367 0.7277548 0.7846359 0.8036329 0.8405785 0.9190196 0.9552169 0.9806608 1.0208194 1.0469558 1.0836732 1.1373803 1.1748259 1.2241153 1.2511512 1.2981290 1.3889507 1.3937211 1.4072161 1.4135825 1.4598110 1.4932996 1.5055442 1.5118803 1.5595801 1.6081666 1.6892496 1.7005097 1.7472576 1.7602363 1.7635447 1.7741471 1.8446835 1.8828449 1.9057190 1.9332629 1.9475966 1.9949083 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.02222 1704 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140927 -6.5140613 -6.5140569 -6.5119951 -6.5119876 -6.5116833 -6.5116719 -6.5045905 -6.5045797 -6.5045550 -6.5044733 -5.7619178 -5.7619136 -3.3037067 -3.3036987 -3.2772318 -3.2772304 -3.2565113 -3.2565102 -1.5163821 -1.5159322 -1.5102734 -1.5100353 -1.5088844 -1.5079460 -1.5056172 -1.5049875 -1.5037343 -1.5033324 -1.5027602 -1.5020873 -1.5020025 -1.5019486 -1.5012899 -1.5010901 -1.4994624 -1.4989971 -1.4970733 -1.4964774 -0.3014786 -0.1669598 -0.1082064 -0.0728732 0.2015953 0.2486487 0.2734797 0.4367401 0.4661661 0.4942123 0.4965537 0.5012977 0.5078503 0.5145167 0.5308145 0.5359529 0.5532920 0.5654993 0.7275822 0.7801827 0.8039808 0.8407340 0.9179555 0.9502754 0.9736042 1.0142825 1.0484320 1.0853983 1.1440154 1.1752812 1.2296557 1.2527149 1.3034109 1.3681222 1.3976304 1.4034865 1.4184139 1.4492662 1.4937290 1.5062991 1.5322416 1.5698374 1.6085393 1.6675805 1.7198437 1.7358119 1.7516353 1.7653130 1.7908493 1.8406563 1.8739667 1.9078387 1.9342260 1.9540761 1.9843120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.04444 1705 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140899 -6.5140626 -6.5140587 -6.5119942 -6.5119853 -6.5116805 -6.5116704 -6.5045868 -6.5045803 -6.5045526 -6.5044727 -5.7619167 -5.7619127 -3.3037234 -3.3037166 -3.2772295 -3.2772289 -3.2565094 -3.2565085 -1.5162665 -1.5157346 -1.5101235 -1.5099041 -1.5089364 -1.5079846 -1.5056395 -1.5050180 -1.5036868 -1.5032622 -1.5027291 -1.5020785 -1.5020530 -1.5019003 -1.5013131 -1.5011198 -1.4994639 -1.4989868 -1.4970524 -1.4964573 -0.2999002 -0.1655953 -0.1067431 -0.0714981 0.2031351 0.2499795 0.2746529 0.4370780 0.4656502 0.4917658 0.4970904 0.5022884 0.5076015 0.5136792 0.5310560 0.5354439 0.5527584 0.5668359 0.7267736 0.7683805 0.8048736 0.8411140 0.9128329 0.9376659 0.9569209 0.9968943 1.0513574 1.0893340 1.1622576 1.1766883 1.2408100 1.2608733 1.3158121 1.3378936 1.3821932 1.3956473 1.4289479 1.4357689 1.4954776 1.5301378 1.5512931 1.5927591 1.6109414 1.6509058 1.7056870 1.7329490 1.7565684 1.7668916 1.8061481 1.8298429 1.8656888 1.9108138 1.9265908 1.9674080 1.9730152 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.06667 1706 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5140939 -6.5140677 -6.5140650 -6.5119941 -6.5119873 -6.5116807 -6.5116700 -6.5045859 -6.5045808 -6.5045521 -6.5044740 -5.7619150 -5.7619112 -3.3037524 -3.3037466 -3.2772268 -3.2772264 -3.2565071 -3.2565064 -1.5160959 -1.5155850 -1.5099268 -1.5097006 -1.5090354 -1.5081062 -1.5057012 -1.5050870 -1.5036377 -1.5032173 -1.5027215 -1.5021322 -1.5021147 -1.5018915 -1.5013879 -1.5012066 -1.4994547 -1.4989648 -1.4970509 -1.4964824 -0.2972717 -0.1633270 -0.1043084 -0.0692125 0.2056948 0.2521811 0.2765899 0.4376019 0.4647909 0.4889642 0.4976623 0.5023754 0.5076363 0.5124165 0.5313971 0.5343451 0.5518222 0.5688446 0.7237621 0.7535501 0.8060437 0.8415196 0.8977068 0.9210603 0.9410023 0.9727825 1.0542996 1.0936578 1.1772209 1.1905848 1.2465515 1.2811211 1.3031166 1.3282471 1.3555157 1.3878130 1.4244943 1.4562651 1.4986277 1.5517829 1.5591260 1.6095928 1.6244152 1.6575299 1.6801724 1.7292537 1.7573579 1.7672992 1.7994782 1.8392812 1.8636163 1.8959929 1.9327152 1.9611398 1.9681149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.08889 1707 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5140993 -6.5140721 -6.5140696 -6.5119937 -6.5119857 -6.5116789 -6.5116710 -6.5045844 -6.5045796 -6.5045500 -6.5044766 -5.7619127 -5.7619090 -3.3037919 -3.3037864 -3.2772231 -3.2772224 -3.2565037 -3.2565031 -1.5158748 -1.5153466 -1.5096399 -1.5094777 -1.5090901 -1.5082113 -1.5058133 -1.5051474 -1.5035683 -1.5030994 -1.5027152 -1.5022226 -1.5021711 -1.5018780 -1.5014552 -1.5013114 -1.4994468 -1.4989179 -1.4970477 -1.4964977 -0.2935961 -0.1601638 -0.1009082 -0.0660253 0.2092657 0.2552284 0.2792632 0.4382566 0.4635833 0.4860878 0.4980429 0.5011986 0.5079750 0.5108461 0.5317505 0.5323180 0.5506123 0.5711851 0.7141510 0.7430979 0.8069826 0.8416200 0.8732834 0.8976874 0.9336473 0.9462266 1.0569600 1.0976194 1.1793739 1.2222903 1.2478653 1.2724275 1.3008649 1.3136269 1.3416826 1.3887666 1.4350411 1.4804611 1.4986191 1.5410612 1.5796382 1.6210432 1.6417251 1.6654097 1.6834107 1.7148438 1.7556728 1.7650709 1.7865616 1.8563616 1.8632820 1.8763131 1.9360427 1.9515278 1.9659210 1.9966865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.11111 1708 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141205 -6.5141045 -6.5140778 -6.5140759 -6.5119924 -6.5119878 -6.5116773 -6.5116700 -6.5045820 -6.5045790 -6.5045477 -6.5044770 -5.7619098 -5.7619062 -3.3038417 -3.3038361 -3.2772184 -3.2772177 -3.2564996 -3.2564984 -1.5155951 -1.5150849 -1.5093868 -1.5092774 -1.5089718 -1.5083294 -1.5059126 -1.5052285 -1.5034752 -1.5030271 -1.5026778 -1.5023178 -1.5022617 -1.5018477 -1.5015775 -1.5013938 -1.4994073 -1.4988920 -1.4970673 -1.4965023 -0.2888779 -0.1561193 -0.0965521 -0.0619516 0.2138330 0.2590846 0.2826308 0.4389585 0.4620092 0.4833080 0.4975417 0.4990970 0.5074949 0.5094024 0.5291015 0.5320912 0.5494576 0.5733916 0.6977870 0.7398306 0.8061530 0.8407011 0.8461341 0.8716651 0.9151606 0.9345941 1.0591994 1.1010903 1.1808712 1.2327218 1.2482362 1.2597584 1.2886160 1.3002652 1.3529866 1.3978331 1.4561137 1.4914134 1.4974712 1.5462515 1.5802737 1.6262605 1.6595560 1.6670593 1.6917994 1.7127772 1.7548490 1.7678062 1.7833583 1.8451205 1.8609085 1.8730877 1.9318754 1.9548007 1.9612526 1.9764408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.13333 1709 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141223 -6.5141179 -6.5140848 -6.5140813 -6.5119883 -6.5119874 -6.5116745 -6.5116693 -6.5045801 -6.5045781 -6.5045439 -6.5044771 -5.7619064 -5.7619030 -3.3039003 -3.3038947 -3.2772124 -3.2772122 -3.2564946 -3.2564934 -1.5152444 -1.5147947 -1.5095156 -1.5088699 -1.5086345 -1.5084406 -1.5060117 -1.5053231 -1.5033572 -1.5029374 -1.5026560 -1.5024370 -1.5023221 -1.5018077 -1.5017251 -1.5015074 -1.4993618 -1.4988393 -1.4970481 -1.4964973 -0.2831237 -0.1512124 -0.0912531 -0.0570108 0.2193789 0.2636959 0.2866342 0.4395881 0.4600583 0.4807000 0.4936119 0.4972494 0.5044838 0.5090813 0.5256649 0.5321695 0.5486864 0.5749016 0.6809154 0.7395876 0.7989042 0.8205365 0.8371263 0.8488864 0.8906647 0.9330322 1.0606607 1.1039419 1.1805550 1.2098102 1.2313717 1.2530862 1.2838557 1.3162014 1.3668871 1.4092224 1.4604320 1.5000677 1.5082098 1.5602981 1.5809724 1.6269395 1.6506908 1.6670625 1.6979804 1.7327089 1.7518435 1.7709055 1.7991217 1.8340300 1.8580254 1.8606360 1.9295257 1.9485275 1.9583717 1.9699815 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.15556 1710 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141297 -6.5141260 -6.5140971 -6.5140925 -6.5119894 -6.5119875 -6.5116741 -6.5116692 -6.5045789 -6.5045771 -6.5045420 -6.5044785 -5.7619026 -5.7618993 -3.3039673 -3.3039618 -3.2772063 -3.2772060 -3.2564890 -3.2564879 -1.5148942 -1.5144717 -1.5096837 -1.5087919 -1.5083010 -1.5081687 -1.5061710 -1.5054790 -1.5032756 -1.5029093 -1.5026996 -1.5025713 -1.5023108 -1.5018954 -1.5017614 -1.5016623 -1.4993291 -1.4988051 -1.4970412 -1.4965380 -0.2763419 -0.1454692 -0.0850284 -0.0512316 0.2258788 0.2689862 0.2911941 0.4399484 0.4577677 0.4780632 0.4838720 0.4950568 0.5007846 0.5089704 0.5234513 0.5318221 0.5483941 0.5750553 0.6668792 0.7401334 0.7812727 0.7965845 0.8244725 0.8382526 0.8746922 0.9315876 1.0606653 1.1056308 1.1740283 1.1914609 1.2044855 1.2363927 1.2826266 1.3529711 1.3713317 1.4170610 1.4481471 1.5203541 1.5262060 1.5608072 1.5943755 1.6303904 1.6415787 1.6497375 1.7151601 1.7411251 1.7512079 1.7685056 1.8250679 1.8358271 1.8447811 1.8663631 1.9251472 1.9263131 1.9508798 1.9836660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.17778 1711 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141254 -6.5141038 -6.5141018 -6.5119874 -6.5119834 -6.5116719 -6.5116694 -6.5045775 -6.5045748 -6.5045368 -6.5044797 -5.7618984 -5.7618953 -3.3040401 -3.3040351 -3.2771999 -3.2771992 -3.2564828 -3.2564816 -1.5144376 -1.5141157 -1.5098369 -1.5089244 -1.5077768 -1.5076641 -1.5063314 -1.5055685 -1.5031950 -1.5029371 -1.5027545 -1.5025938 -1.5022028 -1.5020292 -1.5018302 -1.5016709 -1.4992797 -1.4987294 -1.4970339 -1.4965306 -0.2685437 -0.1389243 -0.0779009 -0.0446519 0.2333025 0.2748512 0.2962059 0.4395560 0.4552898 0.4672744 0.4757967 0.4924550 0.4976328 0.5086798 0.5224706 0.5307794 0.5484985 0.5731524 0.6566553 0.7397296 0.7612095 0.7724112 0.8019359 0.8374001 0.8689178 0.9291345 1.0582649 1.1046409 1.1610206 1.1763284 1.1803586 1.2244204 1.2859104 1.3523259 1.3998891 1.4191122 1.4393723 1.5269232 1.5419442 1.5715018 1.5905566 1.6327474 1.6388624 1.6642963 1.7116046 1.7309028 1.7493368 1.7781082 1.8302373 1.8415112 1.8596577 1.8857821 1.9046914 1.9280781 1.9429277 1.9910441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.20000 1712 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141297 -6.5141151 -6.5141120 -6.5119879 -6.5119847 -6.5116690 -6.5116683 -6.5045760 -6.5045722 -6.5045332 -6.5044802 -5.7618939 -5.7618909 -3.3041178 -3.3041134 -3.2771926 -3.2771920 -3.2564754 -3.2564747 -1.5140128 -1.5137556 -1.5100426 -1.5091642 -1.5072245 -1.5071019 -1.5064708 -1.5057244 -1.5032203 -1.5029989 -1.5028847 -1.5025560 -1.5021587 -1.5020502 -1.5019605 -1.5015848 -1.4992254 -1.4986831 -1.4970395 -1.4965390 -0.2597436 -0.1316244 -0.0699011 -0.0373244 0.2416090 0.2811362 0.3015322 0.4354932 0.4495673 0.4529174 0.4722597 0.4896964 0.4946152 0.5079376 0.5218118 0.5287217 0.5488954 0.5686763 0.6500325 0.7328481 0.7437890 0.7557332 0.7772576 0.8382410 0.8687348 0.9249017 1.0526798 1.0980948 1.1505273 1.1551652 1.1659166 1.2201654 1.2904853 1.3364789 1.3947782 1.4354679 1.4561716 1.5152232 1.5394412 1.5725625 1.6061258 1.6321225 1.6598679 1.6721691 1.7132996 1.7180537 1.7409989 1.7804962 1.8270297 1.8651336 1.8778132 1.8812410 1.9129872 1.9237503 1.9530473 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= 0.25000 0.09091 0.22222 1713 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141503 -6.5141393 -6.5141227 -6.5141198 -6.5119866 -6.5119839 -6.5116695 -6.5116663 -6.5045755 -6.5045678 -6.5045290 -6.5044802 -5.7618891 -5.7618864 -3.3041991 -3.3041963 -3.2771850 -3.2771842 -3.2564684 -3.2564677 -1.5135828 -1.5133662 -1.5102188 -1.5093803 -1.5067321 -1.5065550 -1.5064032 -1.5058901 -1.5033339 -1.5031413 -1.5028978 -1.5025480 -1.5023770 -1.5020423 -1.5018369 -1.5014586 -1.4991761 -1.4986164 -1.4970253 -1.4965377 -0.2499606 -0.1236319 -0.0610683 -0.0293199 0.2507463 0.2876033 0.3069967 0.4173291 0.4423655 0.4508079 0.4676299 0.4865043 0.4913955 0.5066568 0.5207030 0.5253915 0.5494452 0.5617504 0.6462738 0.7166395 0.7286340 0.7502083 0.7568459 0.8383145 0.8714576 0.9182515 1.0440309 1.0843181 1.1364324 1.1473461 1.1551428 1.2199487 1.2942144 1.3196924 1.3776174 1.4361362 1.4870664 1.5020593 1.5250032 1.5721369 1.6165652 1.6404530 1.6682441 1.6880118 1.6975098 1.7306903 1.7362434 1.7816951 1.8306421 1.8582264 1.8827461 1.9027384 1.9215487 1.9228554 1.9889569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.24444 1714 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141643 -6.5141444 -6.5141312 -6.5141305 -6.5119854 -6.5119817 -6.5116672 -6.5116649 -6.5045760 -6.5045648 -6.5045252 -6.5044798 -5.7618841 -5.7618816 -3.3042831 -3.3042799 -3.2771768 -3.2771760 -3.2564617 -3.2564604 -1.5131667 -1.5130013 -1.5104018 -1.5096002 -1.5068570 -1.5061821 -1.5058371 -1.5057526 -1.5034790 -1.5033632 -1.5029577 -1.5026476 -1.5024191 -1.5020580 -1.5016078 -1.5012851 -1.4991448 -1.4985602 -1.4970145 -1.4965183 -0.2392195 -0.1150318 -0.0514545 -0.0207347 0.2606410 0.2938563 0.3123881 0.3927434 0.4394609 0.4487770 0.4618888 0.4821666 0.4873382 0.5052087 0.5180752 0.5212319 0.5496368 0.5538715 0.6446218 0.6986744 0.7195087 0.7318070 0.7561457 0.8366509 0.8758238 0.9090043 1.0329441 1.0668890 1.1260399 1.1361275 1.1570764 1.2203132 1.2937796 1.3062509 1.3625022 1.4359288 1.4725317 1.4824196 1.5535998 1.5759921 1.5986080 1.6437305 1.6706294 1.6844622 1.7160641 1.7250000 1.7568650 1.7874267 1.8350447 1.8519888 1.8783876 1.9060984 1.9295769 1.9636591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.26667 1715 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141747 -6.5141528 -6.5141393 -6.5141358 -6.5119851 -6.5119826 -6.5116667 -6.5116649 -6.5045751 -6.5045618 -6.5045217 -6.5044801 -5.7618793 -5.7618769 -3.3043674 -3.3043641 -3.2771688 -3.2771682 -3.2564541 -3.2564533 -1.5127925 -1.5126436 -1.5105756 -1.5098377 -1.5070361 -1.5063112 -1.5052325 -1.5051141 -1.5036434 -1.5035251 -1.5030385 -1.5027780 -1.5024437 -1.5020528 -1.5013662 -1.5010829 -1.4990985 -1.4985183 -1.4969979 -1.4965692 -0.2275515 -0.1059399 -0.0411295 -0.0116997 0.2711791 0.2991428 0.3174947 0.3676921 0.4364745 0.4450959 0.4563773 0.4759270 0.4813467 0.5043691 0.5123746 0.5178764 0.5444717 0.5516545 0.6444308 0.6834848 0.7119543 0.7179567 0.7581587 0.8332446 0.8793485 0.8988808 1.0189398 1.0521667 1.1177385 1.1265066 1.1638045 1.2191506 1.2872266 1.2969848 1.3549285 1.4286950 1.4482257 1.4676094 1.5636383 1.5743867 1.6005432 1.6390185 1.6554381 1.6868526 1.7123576 1.7460584 1.7769771 1.8009195 1.8353932 1.8587730 1.8637208 1.9287018 1.9418919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.09091 0.28889 1716 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141618 -6.5141526 -6.5141481 -6.5119828 -6.5119798 -6.5116648 -6.5116646 -6.5045743 -6.5045608 -6.5045182 -6.5044800 -5.7618744 -5.7618723 -3.3044511 -3.3044479 -3.2771610 -3.2771601 -3.2564470 -3.2564466 -1.5124597 -1.5122860 -1.5106960 -1.5100546 -1.5071796 -1.5064617 -1.5046615 -1.5046139 -1.5037865 -1.5036535 -1.5032600 -1.5029877 -1.5024696 -1.5020282 -1.5010938 -1.5008254 -1.4990514 -1.4985133 -1.4969622 -1.4965555 -0.2149976 -0.0965151 -0.0301854 -0.0023934 0.2821250 0.3018237 0.3221843 0.3445129 0.4322871 0.4382662 0.4525585 0.4673811 0.4735785 0.5040254 0.5058850 0.5146129 0.5379105 0.5522333 0.6451901 0.6720014 0.7001940 0.7154565 0.7598566 0.8287435 0.8732451 0.8963672 1.0020458 1.0437114 1.1083386 1.1207931 1.1728273 1.2151007 1.2788857 1.2889236 1.3551113 1.4129074 1.4207331 1.4668028 1.5414935 1.5756462 1.5889916 1.6363272 1.6630219 1.6896815 1.7057203 1.7488755 1.7924725 1.8170585 1.8502408 1.8596744 1.8701271 1.9448197 1.9743102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.31111 1717 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141732 -6.5141638 -6.5141621 -6.5119838 -6.5119810 -6.5116660 -6.5116645 -6.5045742 -6.5045586 -6.5045156 -6.5044811 -5.7618698 -5.7618678 -3.3045322 -3.3045286 -3.2771540 -3.2771529 -3.2564400 -3.2564395 -1.5121560 -1.5119928 -1.5108227 -1.5103508 -1.5073451 -1.5066731 -1.5043184 -1.5041339 -1.5038882 -1.5036677 -1.5034169 -1.5031513 -1.5024389 -1.5020376 -1.5008302 -1.5005758 -1.4989997 -1.4984839 -1.4969653 -1.4965725 -0.2016114 -0.0869807 -0.0187456 0.0069480 0.2919535 0.2990497 0.3261654 0.3273832 0.4228112 0.4336468 0.4464024 0.4582330 0.4665601 0.4987368 0.5053176 0.5112431 0.5327633 0.5528899 0.6465228 0.6640576 0.6912834 0.7160936 0.7603768 0.8241925 0.8577988 0.9010598 0.9850796 1.0403669 1.0979362 1.1178183 1.1833936 1.2079489 1.2692232 1.2848961 1.3572275 1.3924117 1.4004065 1.4700435 1.5183590 1.5602124 1.5808129 1.6182342 1.6568327 1.7038132 1.7214940 1.7433216 1.7801764 1.8385696 1.8572605 1.8784042 1.9003826 1.9596138 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 0.09091 0.33333 1718 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141989 -6.5141848 -6.5141703 -6.5141676 -6.5119831 -6.5119801 -6.5116670 -6.5116636 -6.5045744 -6.5045577 -6.5045118 -6.5044804 -5.7618653 -5.7618637 -3.3046084 -3.3046052 -3.2771470 -3.2771458 -3.2564336 -3.2564333 -1.5119091 -1.5117570 -1.5108877 -1.5105346 -1.5074942 -1.5068709 -1.5042690 -1.5040926 -1.5037757 -1.5035451 -1.5033285 -1.5031017 -1.5023991 -1.5020040 -1.5005736 -1.5003332 -1.4989410 -1.4984674 -1.4969480 -1.4965867 -0.1874640 -0.0776496 -0.0069770 0.0160183 0.2828652 0.3050025 0.3181751 0.3303632 0.4094423 0.4313954 0.4348401 0.4500596 0.4637748 0.4933727 0.5048445 0.5087388 0.5289991 0.5534448 0.6481383 0.6590515 0.6858762 0.7176941 0.7591880 0.8205977 0.8399886 0.9057337 0.9710264 1.0398029 1.0885338 1.1153044 1.1942747 1.2000533 1.2591555 1.2841576 1.3488825 1.3781576 1.3914666 1.4693383 1.5020796 1.5369305 1.5700953 1.6059628 1.6435566 1.6946622 1.7290290 1.7543307 1.7853235 1.8293540 1.8774078 1.9141638 1.9266218 1.9820488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.09091 0.35556 1719 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5141960 -6.5141795 -6.5141748 -6.5119835 -6.5119795 -6.5116673 -6.5116633 -6.5045747 -6.5045569 -6.5045093 -6.5044803 -5.7618613 -5.7618598 -3.3046792 -3.3046757 -3.2771404 -3.2771393 -3.2564278 -3.2564275 -1.5117477 -1.5115918 -1.5109071 -1.5107016 -1.5076158 -1.5070908 -1.5043827 -1.5042346 -1.5039066 -1.5036864 -1.5028237 -1.5027546 -1.5023474 -1.5019957 -1.5003184 -1.5000772 -1.4988811 -1.4984601 -1.4969452 -1.4966006 -0.1726488 -0.0689645 0.0048925 0.0244507 0.2664398 0.3086626 0.3158106 0.3345775 0.3944538 0.4208968 0.4315590 0.4426357 0.4641467 0.4887386 0.5022218 0.5077170 0.5268231 0.5538188 0.6497966 0.6562444 0.6834178 0.7190754 0.7564393 0.8170161 0.8233643 0.9078140 0.9618372 1.0398203 1.0827961 1.1110010 1.1911644 1.2080563 1.2484226 1.2846247 1.3280211 1.3749486 1.3918573 1.4573148 1.4984405 1.5171067 1.5509725 1.5931176 1.6390766 1.6755075 1.7333439 1.7386035 1.8164381 1.8294923 1.8915393 1.9308628 1.9646057 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.37778 1720 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142128 -6.5142085 -6.5141877 -6.5141850 -6.5119849 -6.5119796 -6.5116673 -6.5116661 -6.5045757 -6.5045585 -6.5045063 -6.5044819 -5.7618577 -5.7618564 -3.3047420 -3.3047401 -3.2771346 -3.2771339 -3.2564228 -3.2564222 -1.5117465 -1.5114762 -1.5109233 -1.5107174 -1.5077294 -1.5073341 -1.5045120 -1.5044325 -1.5040531 -1.5038435 -1.5024397 -1.5023883 -1.5022174 -1.5019454 -1.5000891 -1.4998413 -1.4988351 -1.4984667 -1.4969345 -1.4966374 -0.1572919 -0.0615379 0.0165577 0.0318672 0.2518088 0.3016653 0.3163518 0.3419949 0.3781453 0.4107304 0.4306633 0.4380123 0.4656724 0.4845218 0.4990521 0.5060913 0.5265855 0.5539189 0.6513311 0.6549755 0.6832319 0.7192231 0.7529673 0.8022367 0.8201378 0.9066436 0.9576197 1.0390395 1.0827580 1.1038280 1.1873560 1.2176657 1.2393980 1.2818722 1.3099312 1.3758521 1.3937712 1.4425240 1.4895220 1.5141761 1.5296928 1.5747584 1.6439810 1.6537588 1.7121930 1.7491770 1.8042382 1.8652337 1.9098683 1.9318322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.09091 0.40000 1721 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142127 -6.5141936 -6.5141903 -6.5119843 -6.5119793 -6.5116677 -6.5116657 -6.5045756 -6.5045588 -6.5045030 -6.5044835 -5.7618546 -5.7618534 -3.3047973 -3.3047943 -3.2771296 -3.2771288 -3.2564186 -3.2564180 -1.5117866 -1.5114651 -1.5108458 -1.5106237 -1.5078158 -1.5074779 -1.5046203 -1.5045397 -1.5041562 -1.5039906 -1.5023615 -1.5021263 -1.5019184 -1.5017719 -1.4998247 -1.4996480 -1.4988103 -1.4984681 -1.4969076 -1.4966526 -0.1415639 -0.0561663 0.0276083 0.0379958 0.2409634 0.2927938 0.3107137 0.3512343 0.3621571 0.4052512 0.4271466 0.4381562 0.4674395 0.4806279 0.4960913 0.5034379 0.5280884 0.5536440 0.6526565 0.6547034 0.6846809 0.7177169 0.7494908 0.7855081 0.8217456 0.9032019 0.9565519 1.0379714 1.0858552 1.0974224 1.1843914 1.2155443 1.2433268 1.2689262 1.3045614 1.3789284 1.3904428 1.4321261 1.4796018 1.5060686 1.5250266 1.5541297 1.6314277 1.6536554 1.6904743 1.7620969 1.7898404 1.8822014 1.9304551 1.9406470 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.09091 0.42222 1722 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142183 -6.5141975 -6.5141942 -6.5119832 -6.5119810 -6.5116680 -6.5116640 -6.5045758 -6.5045592 -6.5045002 -6.5044848 -5.7618520 -5.7618509 -3.3048427 -3.3048392 -3.2771252 -3.2771250 -3.2564153 -3.2564143 -1.5118329 -1.5115379 -1.5107564 -1.5105411 -1.5077706 -1.5075904 -1.5047110 -1.5046390 -1.5042374 -1.5041021 -1.5023246 -1.5020637 -1.5016128 -1.5015166 -1.4996336 -1.4994819 -1.4987419 -1.4984790 -1.4968779 -1.4967262 -0.1256981 -0.0537532 0.0374994 0.0428171 0.2346194 0.2840335 0.3015778 0.3410188 0.3664550 0.4036987 0.4229518 0.4398248 0.4686598 0.4775343 0.4935742 0.5003916 0.5307223 0.5528632 0.6537037 0.6550101 0.6872162 0.7151095 0.7459900 0.7703374 0.8255081 0.8981311 0.9574362 1.0362600 1.0830777 1.1032810 1.1753517 1.2110230 1.2453240 1.2639729 1.3040861 1.3787374 1.3847551 1.4264042 1.4793968 1.4860898 1.5322156 1.5369315 1.6099046 1.6652309 1.6695361 1.7738377 1.7767529 1.8801087 1.9395685 1.9700660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.09091 0.44444 1723 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142233 -6.5142033 -6.5142025 -6.5119843 -6.5119819 -6.5116685 -6.5116631 -6.5045753 -6.5045613 -6.5045023 -6.5044826 -5.7618499 -5.7618491 -3.3048772 -3.3048747 -3.2771223 -3.2771218 -3.2564125 -3.2564120 -1.5118757 -1.5116584 -1.5106611 -1.5104573 -1.5078121 -1.5076890 -1.5047609 -1.5047063 -1.5043700 -1.5042299 -1.5023052 -1.5020581 -1.5013757 -1.5012949 -1.4994713 -1.4993575 -1.4986988 -1.4985145 -1.4968551 -1.4967358 -0.1100172 -0.0550576 0.0452104 0.0469149 0.2325607 0.2765662 0.2921384 0.3245467 0.3778019 0.4042848 0.4193273 0.4402579 0.4687840 0.4761347 0.4917177 0.4975266 0.5339670 0.5514690 0.6544853 0.6555399 0.6903224 0.7124385 0.7423567 0.7574972 0.8313152 0.8912942 0.9605073 1.0310383 1.0835678 1.1160294 1.1597679 1.2033590 1.2409536 1.2777028 1.3000683 1.3715712 1.3812535 1.4285547 1.4658339 1.4893546 1.5126279 1.5473799 1.5904359 1.6494287 1.6784203 1.7585655 1.7911099 1.8689448 1.9530320 1.9938760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.09091 0.46667 1724 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142255 -6.5142055 -6.5142016 -6.5119837 -6.5119778 -6.5116706 -6.5116613 -6.5045732 -6.5045611 -6.5045027 -6.5044813 -5.7618485 -5.7618478 -3.3049003 -3.3048981 -3.2771204 -3.2771196 -3.2564105 -3.2564098 -1.5118320 -1.5117155 -1.5105872 -1.5104238 -1.5078257 -1.5077290 -1.5047612 -1.5047327 -1.5044179 -1.5042937 -1.5022662 -1.5020347 -1.5011936 -1.5011290 -1.4993692 -1.4992837 -1.4986406 -1.4985259 -1.4968264 -1.4967639 -0.0949662 -0.0603561 0.0485447 0.0520082 0.2335373 0.2708409 0.2854033 0.3103597 0.3881265 0.4049643 0.4170689 0.4383289 0.4688445 0.4758314 0.4907702 0.4951625 0.5373880 0.5495079 0.6550258 0.6560121 0.6933892 0.7104158 0.7392834 0.7476782 0.8383697 0.8833197 0.9654712 1.0226183 1.0915475 1.1309860 1.1426358 1.1870882 1.2481106 1.2894221 1.2948327 1.3584983 1.3828453 1.4375407 1.4506574 1.4907462 1.5053307 1.5513542 1.5795539 1.6313604 1.6920395 1.7430539 1.8066612 1.8543859 1.9687872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.09091 0.48889 1725 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142306 -6.5142293 -6.5142069 -6.5142047 -6.5119848 -6.5119765 -6.5116719 -6.5116625 -6.5045721 -6.5045620 -6.5045027 -6.5044803 -5.7618477 -5.7618474 -3.3049120 -3.3049108 -3.2771191 -3.2771187 -3.2564094 -3.2564088 -1.5118288 -1.5117728 -1.5105596 -1.5103995 -1.5078800 -1.5077969 -1.5047933 -1.5047687 -1.5044428 -1.5043382 -1.5022458 -1.5020404 -1.5011011 -1.5010590 -1.4993218 -1.4992598 -1.4986013 -1.4985515 -1.4968185 -1.4967816 -0.0811544 -0.0692943 0.0499674 0.0550318 0.2352566 0.2671949 0.2831159 0.3011746 0.3957572 0.4035955 0.4169534 0.4355554 0.4693682 0.4755771 0.4906740 0.4936080 0.5401794 0.5475068 0.6553082 0.6562763 0.6954870 0.7092785 0.7380157 0.7416631 0.8442382 0.8768668 0.9699117 1.0158018 1.1033779 1.1253429 1.1490264 1.1686078 1.2595884 1.2781006 1.3076018 1.3454703 1.3869039 1.4368011 1.4544400 1.4739225 1.5197358 1.5402730 1.5836629 1.6178204 1.7044209 1.7296797 1.8225402 1.8386487 1.9853326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.00000 1726 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140954 -6.5140599 -6.5140538 -6.5119989 -6.5119842 -6.5116793 -6.5116698 -6.5045862 -6.5045813 -6.5045550 -6.5044772 -5.7619180 -5.7619142 -3.3037005 -3.3036928 -3.2772319 -3.2772315 -3.2565117 -3.2565110 -1.5163696 -1.5159737 -1.5103061 -1.5100791 -1.5088612 -1.5079702 -1.5055888 -1.5049548 -1.5037394 -1.5032833 -1.5027722 -1.5020570 -1.5019983 -1.5018706 -1.5012695 -1.5010712 -1.4994590 -1.4989720 -1.4971416 -1.4964911 -0.2995074 -0.1699870 -0.1163914 -0.0691880 0.2021482 0.2528201 0.2835989 0.4266255 0.4667381 0.4949435 0.4997160 0.5020007 0.5065774 0.5154470 0.5296963 0.5358537 0.5519702 0.5629399 0.7370936 0.7878421 0.7948061 0.8168997 0.9163111 0.9489618 0.9789356 1.0228562 1.0477868 1.1085116 1.1376534 1.1665179 1.2202609 1.2669369 1.3044472 1.3786872 1.3998224 1.4002141 1.4179865 1.4589351 1.5060025 1.5207991 1.5210157 1.5666971 1.6212678 1.6744257 1.6890524 1.7328859 1.7381622 1.7826593 1.7834679 1.8409113 1.8786604 1.8827842 1.9205304 1.9466585 1.9805465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.02222 1727 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140898 -6.5140618 -6.5140569 -6.5119981 -6.5119861 -6.5116791 -6.5116703 -6.5045867 -6.5045813 -6.5045556 -6.5044785 -5.7619176 -5.7619138 -3.3037060 -3.3036989 -3.2772316 -3.2772309 -3.2565113 -3.2565107 -1.5163584 -1.5158817 -1.5102582 -1.5100665 -1.5088581 -1.5079900 -1.5055965 -1.5049652 -1.5037320 -1.5032613 -1.5027916 -1.5020280 -1.5020094 -1.5019392 -1.5012751 -1.5011263 -1.4994528 -1.4989725 -1.4971465 -1.4965164 -0.2989816 -0.1695307 -0.1158943 -0.0687370 0.2026600 0.2532660 0.2839748 0.4267874 0.4664472 0.4951943 0.4980370 0.5029981 0.5066811 0.5151454 0.5298199 0.5357137 0.5518941 0.5633125 0.7368791 0.7832181 0.7953393 0.8171093 0.9151868 0.9445047 0.9713201 1.0164530 1.0496344 1.1098270 1.1441980 1.1671960 1.2266089 1.2677507 1.3098142 1.3673685 1.3887550 1.4023452 1.4207242 1.4569869 1.5049945 1.5131307 1.5430572 1.5756799 1.6202269 1.6592249 1.7057820 1.7337118 1.7394784 1.7580169 1.7983916 1.8340823 1.8774471 1.8892154 1.9165486 1.9521674 1.9750067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.04444 1728 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140905 -6.5140635 -6.5140586 -6.5119969 -6.5119864 -6.5116807 -6.5116728 -6.5045870 -6.5045822 -6.5045552 -6.5044783 -5.7619166 -5.7619129 -3.3037234 -3.3037168 -3.2772301 -3.2772292 -3.2565100 -3.2565091 -1.5162651 -1.5157663 -1.5101324 -1.5099410 -1.5089139 -1.5080163 -1.5056277 -1.5050272 -1.5037024 -1.5032370 -1.5027855 -1.5020688 -1.5020401 -1.5019571 -1.5013389 -1.5011617 -1.4994603 -1.4989613 -1.4971436 -1.4965033 -0.2974050 -0.1681635 -0.1144041 -0.0673854 0.2041936 0.2546005 0.2850968 0.4272662 0.4656089 0.4948544 0.4963394 0.5032212 0.5074449 0.5143054 0.5301611 0.5352281 0.5515740 0.5644265 0.7358110 0.7715502 0.7962597 0.8176827 0.9094086 0.9344251 0.9524811 0.9993568 1.0532517 1.1128540 1.1613466 1.1699682 1.2428096 1.2709550 1.3229627 1.3395617 1.3796507 1.3872122 1.4332750 1.4434679 1.5115295 1.5290331 1.5524678 1.5983080 1.6213587 1.6517434 1.7141595 1.7280692 1.7355835 1.7513431 1.7934079 1.8287623 1.8755599 1.8968137 1.9101576 1.9604565 1.9760402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.06667 1729 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140933 -6.5140662 -6.5140624 -6.5119955 -6.5119843 -6.5116786 -6.5116712 -6.5045851 -6.5045793 -6.5045518 -6.5044779 -5.7619149 -5.7619112 -3.3037522 -3.3037459 -3.2772269 -3.2772264 -3.2565073 -3.2565060 -1.5160811 -1.5156054 -1.5099289 -1.5097332 -1.5089817 -1.5080743 -1.5056795 -1.5050711 -1.5036295 -1.5031731 -1.5027569 -1.5020975 -1.5020767 -1.5019499 -1.5013812 -1.5012007 -1.4994252 -1.4989231 -1.4971206 -1.4964876 -0.2947792 -0.1658903 -0.1119238 -0.0651384 0.2067435 0.2568099 0.2869451 0.4280302 0.4643051 0.4918708 0.4973235 0.5020239 0.5086897 0.5130923 0.5306440 0.5341716 0.5508650 0.5661942 0.7315715 0.7579078 0.7972999 0.8184941 0.8932756 0.9217026 0.9335500 0.9754615 1.0566004 1.1162779 1.1691992 1.1909998 1.2581006 1.2817300 1.3059643 1.3379898 1.3553627 1.3805148 1.4306058 1.4558765 1.5150595 1.5407753 1.5593373 1.6220766 1.6309043 1.6615738 1.6955915 1.7194531 1.7336510 1.7581599 1.7787183 1.8365671 1.8686513 1.8841178 1.9254617 1.9615976 1.9793920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.08889 1730 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141167 -6.5140988 -6.5140725 -6.5140690 -6.5119963 -6.5119883 -6.5116795 -6.5116709 -6.5045849 -6.5045806 -6.5045520 -6.5044797 -5.7619127 -5.7619091 -3.3037920 -3.3037860 -3.2772233 -3.2772230 -3.2565042 -3.2565031 -1.5158768 -1.5153683 -1.5096325 -1.5095029 -1.5090922 -1.5082511 -1.5057625 -1.5051670 -1.5035688 -1.5031333 -1.5027513 -1.5021736 -1.5021416 -1.5019406 -1.5014911 -1.5013172 -1.4994130 -1.4989114 -1.4971476 -1.4965197 -0.2911076 -0.1627200 -0.1084599 -0.0620075 0.2102981 0.2598705 0.2894837 0.4290285 0.4626240 0.4885802 0.4985451 0.4998647 0.5095532 0.5117106 0.5311136 0.5322317 0.5498125 0.5683420 0.7191547 0.7501622 0.7980342 0.8193080 0.8693261 0.8957982 0.9287297 0.9485457 1.0591448 1.1194912 1.1711772 1.2219613 1.2609276 1.2789692 1.2992967 1.3165981 1.3526077 1.3818962 1.4348322 1.4802540 1.5049283 1.5364366 1.5838081 1.6359166 1.6456636 1.6677115 1.6866633 1.7100527 1.7327291 1.7595047 1.7717690 1.8369252 1.8661069 1.8819131 1.9325812 1.9522330 1.9831025 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.11111 1731 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141192 -6.5141049 -6.5140793 -6.5140760 -6.5119954 -6.5119885 -6.5116786 -6.5116718 -6.5045842 -6.5045797 -6.5045501 -6.5044810 -5.7619098 -5.7619064 -3.3038414 -3.3038362 -3.2772186 -3.2772184 -3.2565000 -3.2564990 -1.5155849 -1.5151105 -1.5093847 -1.5092759 -1.5089978 -1.5083756 -1.5058799 -1.5052576 -1.5034773 -1.5030620 -1.5027300 -1.5022759 -1.5022256 -1.5019207 -1.5016071 -1.5014162 -1.4994003 -1.4988799 -1.4971454 -1.4965237 -0.2863946 -0.1586659 -0.1040203 -0.0580059 0.2148432 0.2637469 0.2926603 0.4301875 0.4606479 0.4851983 0.4967574 0.4994916 0.5093849 0.5102180 0.5289996 0.5316919 0.5487211 0.5704421 0.7011098 0.7483448 0.7969820 0.8196025 0.8437560 0.8675576 0.9156388 0.9322252 1.0607423 1.1221370 1.1721471 1.2342268 1.2561309 1.2700233 1.2929930 1.3032639 1.3611552 1.3917485 1.4512514 1.4850120 1.5036712 1.5476958 1.5898438 1.6436055 1.6528333 1.6593985 1.6893490 1.7133039 1.7323879 1.7628534 1.7829346 1.8179890 1.8720019 1.8890818 1.9275062 1.9482007 1.9756417 1.9923971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.13333 1732 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141144 -6.5140837 -6.5140811 -6.5119917 -6.5119883 -6.5116747 -6.5116707 -6.5045823 -6.5045767 -6.5045465 -6.5044817 -5.7619064 -5.7619031 -3.3038998 -3.3038948 -3.2772127 -3.2772125 -3.2564951 -3.2564939 -1.5152403 -1.5147941 -1.5094810 -1.5088701 -1.5086384 -1.5084563 -1.5059803 -1.5053390 -1.5033595 -1.5029706 -1.5027026 -1.5024074 -1.5022698 -1.5018741 -1.5017442 -1.5015250 -1.4993538 -1.4988138 -1.4971266 -1.4965505 -0.2806470 -0.1537461 -0.0986171 -0.0531554 0.2203585 0.2683913 0.2963980 0.4313994 0.4584390 0.4817124 0.4919815 0.4996419 0.5067775 0.5090702 0.5258042 0.5318580 0.5479328 0.5719775 0.6834438 0.7483594 0.7897519 0.8179104 0.8214131 0.8426209 0.8894095 0.9311252 1.0610847 1.1234845 1.1711179 1.2150922 1.2356709 1.2638208 1.2923992 1.3195970 1.3714146 1.4053679 1.4504070 1.4975800 1.5128203 1.5653500 1.5868830 1.6256475 1.6510143 1.6630372 1.6966785 1.7282149 1.7333119 1.7610259 1.8063180 1.8137794 1.8707759 1.8821285 1.9278077 1.9547716 1.9630805 1.9799550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.15556 1733 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141231 -6.5140963 -6.5140927 -6.5119922 -6.5119902 -6.5116740 -6.5116708 -6.5045820 -6.5045755 -6.5045444 -6.5044833 -5.7619026 -5.7618994 -3.3039667 -3.3039620 -3.2772072 -3.2772063 -3.2564895 -3.2564883 -1.5148370 -1.5144879 -1.5096659 -1.5088113 -1.5083132 -1.5082125 -1.5061390 -1.5054820 -1.5032801 -1.5029475 -1.5027087 -1.5025517 -1.5022752 -1.5019158 -1.5018249 -1.5016737 -1.4993277 -1.4987838 -1.4971305 -1.4965575 -0.2738732 -0.1479863 -0.0922662 -0.0474853 0.2268168 0.2737329 0.3005908 0.4324948 0.4560508 0.4778127 0.4835013 0.4983416 0.5019490 0.5086267 0.5240195 0.5315379 0.5475677 0.5723630 0.6688515 0.7479750 0.7735218 0.7973943 0.8165150 0.8261237 0.8686986 0.9308256 1.0595234 1.1218759 1.1663844 1.1996910 1.2069009 1.2443308 1.2954807 1.3561632 1.3718062 1.4149759 1.4439725 1.5156949 1.5258990 1.5681234 1.5896295 1.6185801 1.6466568 1.6592538 1.7085387 1.7257891 1.7449777 1.7626148 1.8113956 1.8426744 1.8643840 1.8780877 1.9279516 1.9430206 1.9596809 1.9803688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.17778 1734 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141355 -6.5141248 -6.5141051 -6.5141027 -6.5119883 -6.5119861 -6.5116715 -6.5116684 -6.5045808 -6.5045711 -6.5045380 -6.5044832 -5.7618983 -5.7618954 -3.3040396 -3.3040351 -3.2772001 -3.2771991 -3.2564826 -3.2564819 -1.5144344 -1.5141444 -1.5098203 -1.5089689 -1.5077942 -1.5076897 -1.5063066 -1.5055855 -1.5032215 -1.5029326 -1.5027688 -1.5026032 -1.5021861 -1.5020207 -1.5018453 -1.5017033 -1.4992688 -1.4986890 -1.4970977 -1.4965449 -0.2660847 -0.1414199 -0.0849882 -0.0410353 0.2341828 0.2796771 0.3050936 0.4331213 0.4535234 0.4676895 0.4748643 0.4949605 0.4987450 0.5082386 0.5233841 0.5304412 0.5475969 0.5710137 0.6581835 0.7419261 0.7582798 0.7742309 0.8020008 0.8212733 0.8599894 0.9297686 1.0551444 1.1150413 1.1587918 1.1789447 1.1914753 1.2269386 1.3005091 1.3519725 1.4025777 1.4206845 1.4372862 1.5159589 1.5342957 1.5755241 1.5875346 1.6265290 1.6480745 1.6686766 1.7043373 1.7267638 1.7352660 1.7869994 1.8143073 1.8509748 1.8668203 1.8984782 1.9233414 1.9286290 1.9542911 1.9907288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.20000 1735 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141315 -6.5141158 -6.5141115 -6.5119880 -6.5119852 -6.5116717 -6.5116681 -6.5045812 -6.5045696 -6.5045357 -6.5044838 -5.7618938 -5.7618910 -3.3041172 -3.3041142 -3.2771928 -3.2771918 -3.2564763 -3.2564755 -1.5140088 -1.5137567 -1.5099998 -1.5091759 -1.5072370 -1.5071133 -1.5064417 -1.5057562 -1.5032732 -1.5030192 -1.5028417 -1.5026273 -1.5022368 -1.5020454 -1.5019558 -1.5016174 -1.4992428 -1.4986675 -1.4970895 -1.4965491 -0.2572964 -0.1340926 -0.0768116 -0.0338599 0.2424082 0.2860825 0.3097028 0.4316585 0.4481869 0.4527058 0.4697391 0.4910069 0.4964968 0.5073550 0.5228044 0.5283097 0.5479156 0.5675320 0.6512021 0.7263952 0.7442558 0.7624276 0.7790277 0.8219564 0.8602851 0.9271208 1.0473002 1.1024584 1.1496967 1.1555830 1.1870734 1.2159471 1.3059657 1.3350290 1.4115344 1.4248695 1.4548449 1.4963322 1.5283474 1.5792964 1.6060188 1.6380200 1.6547048 1.6762303 1.7140818 1.7161082 1.7320110 1.7985162 1.8113018 1.8639219 1.8801833 1.9001762 1.9125701 1.9297605 1.9705943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.22222 1736 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141529 -6.5141401 -6.5141238 -6.5141210 -6.5119870 -6.5119839 -6.5116705 -6.5116690 -6.5045783 -6.5045689 -6.5045315 -6.5044835 -5.7618891 -5.7618864 -3.3041998 -3.3041956 -3.2771850 -3.2771845 -3.2564691 -3.2564681 -1.5135998 -1.5133903 -1.5102014 -1.5094020 -1.5067824 -1.5065498 -1.5063918 -1.5059094 -1.5033915 -1.5031668 -1.5028562 -1.5026175 -1.5024042 -1.5020181 -1.5018506 -1.5014865 -1.4991702 -1.4986669 -1.4971015 -1.4965442 -0.2475273 -0.1260651 -0.0677721 -0.0260322 0.2514263 0.2927293 0.3141423 0.4184635 0.4389877 0.4499450 0.4635567 0.4869297 0.4940319 0.5057035 0.5212408 0.5252366 0.5483951 0.5620864 0.6471786 0.7098184 0.7272546 0.7534383 0.7638444 0.8230074 0.8646781 0.9220447 1.0365283 1.0852681 1.1367425 1.1400241 1.1867946 1.2102485 1.3095414 1.3198724 1.4000046 1.4219837 1.4694385 1.4818396 1.5263762 1.5817328 1.6095960 1.6493484 1.6757467 1.6810253 1.7063325 1.7248438 1.7390904 1.7897511 1.8236041 1.8650698 1.8825021 1.8993302 1.9211356 1.9337732 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.24444 1737 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141649 -6.5141445 -6.5141318 -6.5141309 -6.5119862 -6.5119823 -6.5116691 -6.5116675 -6.5045765 -6.5045653 -6.5045279 -6.5044842 -5.7618841 -5.7618817 -3.3042827 -3.3042805 -3.2771771 -3.2771763 -3.2564616 -3.2564613 -1.5131768 -1.5130371 -1.5103792 -1.5096222 -1.5068478 -1.5062110 -1.5058533 -1.5057537 -1.5035446 -1.5033655 -1.5029099 -1.5026612 -1.5024843 -1.5020127 -1.5016294 -1.5013227 -1.4991339 -1.4986102 -1.4970746 -1.4965556 -0.2368024 -0.1174193 -0.0579182 -0.0176521 0.2611313 0.2992211 0.3180607 0.3954052 0.4368828 0.4486448 0.4557135 0.4821746 0.4903342 0.5037271 0.5173724 0.5221312 0.5487449 0.5557778 0.6453192 0.6943939 0.7153489 0.7332088 0.7638471 0.8238343 0.8710753 0.9137872 1.0244094 1.0654752 1.1242531 1.1288845 1.1898890 1.2069069 1.3033280 1.3147369 1.3852333 1.4235052 1.4413305 1.4701025 1.5532936 1.5837989 1.5972136 1.6602229 1.6668492 1.6984286 1.7132989 1.7330154 1.7599683 1.7805075 1.8445961 1.8493333 1.8654556 1.9090395 1.9401036 1.9603886 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.26667 1738 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141751 -6.5141545 -6.5141408 -6.5141351 -6.5119842 -6.5119802 -6.5116669 -6.5116666 -6.5045745 -6.5045607 -6.5045235 -6.5044836 -5.7618792 -5.7618770 -3.3043676 -3.3043643 -3.2771691 -3.2771683 -3.2564540 -3.2564539 -1.5128042 -1.5126470 -1.5105277 -1.5098443 -1.5070287 -1.5063364 -1.5052540 -1.5051292 -1.5036864 -1.5035121 -1.5030444 -1.5027667 -1.5025029 -1.5019819 -1.5013764 -1.5010775 -1.4990790 -1.4985705 -1.4970398 -1.4965515 -0.2251541 -0.1082674 -0.0473131 -0.0088537 0.2713197 0.3046592 0.3211473 0.3716420 0.4349778 0.4461303 0.4480309 0.4761338 0.4840756 0.5025176 0.5115312 0.5190284 0.5471180 0.5516247 0.6449753 0.6811142 0.7082836 0.7166025 0.7640991 0.8244427 0.8785104 0.9020197 1.0119886 1.0465261 1.1122544 1.1214621 1.1934321 1.2056979 1.2945124 1.3098810 1.3769226 1.4133225 1.4209660 1.4544297 1.5497209 1.5839563 1.6181338 1.6414429 1.6619353 1.7077128 1.7198472 1.7483060 1.7748347 1.7971961 1.8350206 1.8455897 1.8641220 1.9320875 1.9492061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2187.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.13636 0.28889 1739 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141816 -6.5141631 -6.5141519 -6.5141491 -6.5119831 -6.5119800 -6.5116667 -6.5116648 -6.5045744 -6.5045598 -6.5045196 -6.5044831 -5.7618744 -5.7618724 -3.3044512 -3.3044482 -3.2771613 -3.2771603 -3.2564470 -3.2564469 -1.5124751 -1.5122883 -1.5106841 -1.5100748 -1.5071756 -1.5064829 -1.5046837 -1.5046084 -1.5038249 -1.5036409 -1.5032543 -1.5029756 -1.5024659 -1.5019760 -1.5011136 -1.5008368 -1.4990254 -1.4985585 -1.4970239 -1.4965533 -0.2126237 -0.0987627 -0.0360423 0.0001794 0.2813941 0.3067413 0.3237410 0.3504845 0.4297832 0.4378491 0.4472818 0.4683388 0.4755808 0.5024102 0.5052735 0.5154676 0.5423566 0.5514497 0.6456103 0.6708280 0.7003769 0.7089949 0.7631619 0.8250741 0.8847720 0.8885707 0.9987993 1.0320841 1.0999797 1.1172774 1.1932004 1.2094145 1.2863352 1.3011607 1.3725162 1.3905697 1.4088816 1.4491704 1.5285859 1.5837361 1.6060494 1.6438574 1.6779793 1.7012360 1.7168343 1.7638156 1.7769697 1.8162410 1.8325041 1.8600650 1.8702997 1.9543263 1.9746312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.31111 1740 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141879 -6.5141756 -6.5141635 -6.5141587 -6.5119831 -6.5119815 -6.5116673 -6.5116634 -6.5045740 -6.5045581 -6.5045168 -6.5044816 -5.7618697 -5.7618679 -3.3045320 -3.3045291 -3.2771536 -3.2771525 -3.2564403 -3.2564398 -1.5121612 -1.5119785 -1.5108138 -1.5103477 -1.5073419 -1.5066875 -1.5043534 -1.5040773 -1.5039282 -1.5036404 -1.5034873 -1.5031482 -1.5024525 -1.5019433 -1.5008655 -1.5005876 -1.4989762 -1.4985348 -1.4969565 -1.4965815 -0.1992663 -0.0891190 -0.0242208 0.0092049 0.2876844 0.3042560 0.3269967 0.3351828 0.4173493 0.4355353 0.4444382 0.4595439 0.4672420 0.4994949 0.5028985 0.5117161 0.5378434 0.5519041 0.6468468 0.6635985 0.6921289 0.7085521 0.7606379 0.8258853 0.8691312 0.8942929 0.9847320 1.0240069 1.0875064 1.1156816 1.1894806 1.2167724 1.2748813 1.2945101 1.3531064 1.3888557 1.3942185 1.4494308 1.5089190 1.5721194 1.5869396 1.6347380 1.6793211 1.7207399 1.7238972 1.7599600 1.7614528 1.8255518 1.8515135 1.8801937 1.8993509 1.9664279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.33333 1741 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5141850 -6.5141703 -6.5141681 -6.5119829 -6.5119810 -6.5116677 -6.5116642 -6.5045756 -6.5045552 -6.5045142 -6.5044825 -5.7618653 -5.7618637 -3.3046083 -3.3046056 -3.2771470 -3.2771459 -3.2564338 -3.2564336 -1.5119243 -1.5117355 -1.5108933 -1.5105398 -1.5074865 -1.5068956 -1.5042951 -1.5041266 -1.5037980 -1.5035976 -1.5033434 -1.5030810 -1.5024079 -1.5019433 -1.5005813 -1.5003346 -1.4989334 -1.4985130 -1.4969433 -1.4966045 -0.1851545 -0.0796374 -0.0120056 0.0179093 0.2786996 0.3089674 0.3249605 0.3306094 0.4026396 0.4350498 0.4368964 0.4514554 0.4625481 0.4945878 0.5028104 0.5085475 0.5340922 0.5523281 0.6483627 0.6590074 0.6871191 0.7101138 0.7567782 0.8264676 0.8506550 0.9004086 0.9719677 1.0211115 1.0758321 1.1157289 1.1838197 1.2251013 1.2611643 1.2894142 1.3302633 1.3813666 1.3968875 1.4482105 1.4961274 1.5495315 1.5707855 1.6274198 1.6642404 1.7206054 1.7313403 1.7447227 1.7859144 1.8206578 1.8737968 1.9103430 1.9304528 1.9846426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.35556 1742 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142083 -6.5141960 -6.5141808 -6.5141767 -6.5119863 -6.5119806 -6.5116681 -6.5116644 -6.5045768 -6.5045547 -6.5045112 -6.5044837 -5.7618613 -5.7618599 -3.3046790 -3.3046765 -3.2771405 -3.2771397 -3.2564282 -3.2564278 -1.5117924 -1.5115519 -1.5109465 -1.5107015 -1.5076130 -1.5071203 -1.5044274 -1.5042713 -1.5039082 -1.5037359 -1.5028370 -1.5027744 -1.5023442 -1.5019400 -1.5003304 -1.5000853 -1.4988822 -1.4985154 -1.4969455 -1.4966357 -0.1703840 -0.0707405 0.0003873 0.0259163 0.2629528 0.3144063 0.3173040 0.3343591 0.3877593 0.4252463 0.4370227 0.4437894 0.4621639 0.4903262 0.5009402 0.5069343 0.5313031 0.5526092 0.6499447 0.6564734 0.6850270 0.7122040 0.7524394 0.8235356 0.8348516 0.9039892 0.9629001 1.0213822 1.0669493 1.1155438 1.1775356 1.2302017 1.2501189 1.2800157 1.3146041 1.3743964 1.4023375 1.4453044 1.4921010 1.5266097 1.5519910 1.6145805 1.6594844 1.7054070 1.7088992 1.7525784 1.8119274 1.8297693 1.8889059 1.9315415 1.9635777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 557.568 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.37778 1743 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142129 -6.5142026 -6.5141880 -6.5141875 -6.5119853 -6.5119822 -6.5116672 -6.5116666 -6.5045766 -6.5045547 -6.5045099 -6.5044845 -5.7618577 -5.7618564 -3.3047427 -3.3047399 -3.2771346 -3.2771342 -3.2564229 -3.2564226 -1.5117870 -1.5114228 -1.5110149 -1.5107122 -1.5077111 -1.5072901 -1.5045520 -1.5044182 -1.5040813 -1.5038888 -1.5024676 -1.5024053 -1.5021860 -1.5018960 -1.5000871 -1.4998418 -1.4988258 -1.4985188 -1.4969271 -1.4966879 -0.1550841 -0.0630166 0.0126585 0.0328397 0.2482372 0.3045144 0.3175048 0.3411369 0.3735364 0.4156216 0.4360601 0.4403966 0.4636400 0.4864537 0.4980144 0.5057507 0.5298650 0.5526509 0.6514318 0.6554158 0.6851075 0.7137623 0.7487864 0.8085740 0.8306274 0.9043598 0.9582873 1.0233270 1.0631579 1.1126046 1.1731492 1.2205438 1.2508233 1.2655343 1.3096260 1.3699119 1.4031315 1.4473164 1.4893919 1.5098534 1.5332625 1.5952303 1.6642000 1.6833630 1.6870645 1.7645268 1.8054951 1.8612180 1.9105071 1.9344660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.40000 1744 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142124 -6.5141937 -6.5141906 -6.5119845 -6.5119812 -6.5116686 -6.5116651 -6.5045761 -6.5045556 -6.5045070 -6.5044826 -5.7618545 -5.7618534 -3.3047970 -3.3047943 -3.2771294 -3.2771291 -3.2564185 -3.2564176 -1.5118089 -1.5114322 -1.5109387 -1.5106239 -1.5077534 -1.5074805 -1.5046591 -1.5045547 -1.5041965 -1.5039982 -1.5023712 -1.5021119 -1.5019067 -1.5017357 -1.4998319 -1.4996588 -1.4987588 -1.4984998 -1.4969024 -1.4967019 -0.1394308 -0.0572390 0.0243914 0.0384069 0.2367456 0.2932389 0.3113665 0.3483698 0.3621282 0.4096958 0.4305726 0.4434262 0.4655915 0.4827922 0.4951817 0.5037642 0.5300324 0.5523635 0.6527460 0.6553267 0.6866635 0.7141512 0.7466099 0.7908222 0.8295650 0.9019027 0.9571104 1.0264938 1.0655618 1.1057604 1.1716821 1.2033997 1.2398561 1.2686851 1.3084527 1.3656403 1.4030655 1.4527013 1.4789025 1.5022170 1.5229597 1.5737942 1.6580422 1.6666058 1.6747937 1.7771808 1.7963915 1.8782112 1.9281357 1.9477952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.42222 1745 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142175 -6.5141972 -6.5141948 -6.5119811 -6.5119795 -6.5116679 -6.5116628 -6.5045733 -6.5045542 -6.5045032 -6.5044795 -5.7618519 -5.7618509 -3.3048419 -3.3048392 -3.2771250 -3.2771247 -3.2564142 -3.2564133 -1.5118381 -1.5115043 -1.5108051 -1.5105179 -1.5078088 -1.5075872 -1.5047005 -1.5045906 -1.5042608 -1.5041061 -1.5023186 -1.5020088 -1.5015943 -1.5014792 -1.4996268 -1.4994843 -1.4986906 -1.4984946 -1.4968257 -1.4966822 -0.1236653 -0.0543090 0.0349803 0.0426536 0.2292452 0.2821533 0.3025196 0.3401655 0.3666620 0.4073867 0.4260446 0.4466411 0.4671371 0.4795484 0.4928475 0.5011085 0.5315634 0.5516557 0.6538477 0.6557557 0.6890569 0.7137302 0.7455776 0.7742129 0.8292887 0.8970634 0.9584283 1.0308036 1.0732563 1.0972672 1.1683997 1.1860147 1.2265018 1.2810831 1.3040532 1.3644506 1.4035167 1.4510618 1.4709831 1.4958140 1.5276027 1.5522859 1.6332518 1.6488296 1.6852252 1.7816281 1.7944425 1.8821609 1.9331953 1.9761823 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) : 0.1 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3762.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1881.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.13636 0.44444 1746 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142240 -6.5142218 -6.5141992 -6.5141969 -6.5119812 -6.5119784 -6.5116666 -6.5116614 -6.5045725 -6.5045546 -6.5045026 -6.5044800 -5.7618498 -5.7618490 -3.3048766 -3.3048739 -3.2771219 -3.2771213 -3.2564115 -3.2564110 -1.5118447 -1.5115924 -1.5107047 -1.5104402 -1.5077905 -1.5076557 -1.5047406 -1.5046660 -1.5043418 -1.5041958 -1.5022989 -1.5019719 -1.5013446 -1.5012590 -1.4994594 -1.4993563 -1.4986666 -1.4985020 -1.4968321 -1.4966949 -0.1081220 -0.0550287 0.0431297 0.0464368 0.2255730 0.2721172 0.2946499 0.3262320 0.3768840 0.4068407 0.4229690 0.4487060 0.4675763 0.4774397 0.4912473 0.4983778 0.5339341 0.5504752 0.6547351 0.6563338 0.6916966 0.7135784 0.7447164 0.7597350 0.8305115 0.8902798 0.9618977 1.0345373 1.0844818 1.0917865 1.1562923 1.1701122 1.2241482 1.2893071 1.2990088 1.3693978 1.3989695 1.4498332 1.4570234 1.5046498 1.5306123 1.5383895 1.6091598 1.6315055 1.6975421 1.7700839 1.8077205 1.8763599 1.9433446 1.9953137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.46667 1747 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142286 -6.5142251 -6.5142056 -6.5142024 -6.5119839 -6.5119769 -6.5116642 -6.5116623 -6.5045725 -6.5045527 -6.5045010 -6.5044791 -5.7618484 -5.7618478 -3.3049001 -3.3048985 -3.2771200 -3.2771189 -3.2564097 -3.2564086 -1.5118381 -1.5116922 -1.5106347 -1.5103649 -1.5078449 -1.5077466 -1.5047883 -1.5047256 -1.5044242 -1.5042958 -1.5022663 -1.5019585 -1.5011793 -1.5010968 -1.4993546 -1.4992732 -1.4986327 -1.4984575 -1.4968227 -1.4967116 -0.0932647 -0.0597565 0.0465244 0.0515885 0.2247173 0.2639969 0.2902733 0.3135709 0.3862610 0.4057821 0.4219558 0.4486046 0.4674711 0.4766036 0.4905457 0.4960640 0.5365548 0.5489238 0.6553780 0.6568127 0.6939941 0.7144439 0.7435087 0.7484011 0.8332519 0.8829780 0.9664510 1.0350501 1.0921343 1.0993692 1.1397675 1.1529744 1.2321338 1.2766246 1.3105590 1.3761153 1.3915774 1.4385653 1.4592468 1.5079505 1.5244858 1.5482420 1.5859377 1.6164469 1.7104074 1.7569036 1.8224069 1.8652995 1.9573496 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.13636 0.48889 1748 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142311 -6.5142303 -6.5142079 -6.5142047 -6.5119839 -6.5119782 -6.5116664 -6.5116632 -6.5045740 -6.5045546 -6.5045027 -6.5044800 -5.7618476 -5.7618473 -3.3049118 -3.3049112 -3.2771192 -3.2771179 -3.2564091 -3.2564083 -1.5118594 -1.5117399 -1.5106126 -1.5103393 -1.5078861 -1.5078019 -1.5048452 -1.5047857 -1.5044814 -1.5043832 -1.5022604 -1.5019759 -1.5011067 -1.5010216 -1.4993014 -1.4992691 -1.4986126 -1.4984932 -1.4968061 -1.4967442 -0.0797333 -0.0681998 0.0477301 0.0549109 0.2250508 0.2591762 0.2897301 0.3049578 0.3930262 0.4034091 0.4224889 0.4472613 0.4676753 0.4762720 0.4905516 0.4945774 0.5385432 0.5475488 0.6557191 0.6570723 0.6953601 0.7157902 0.7408822 0.7433024 0.8358795 0.8778386 0.9698468 1.0334735 1.0990052 1.1144297 1.1254398 1.1360473 1.2452412 1.2607996 1.3204094 1.3729088 1.3962659 1.4240127 1.4728742 1.4904963 1.5427168 1.5559792 1.5637204 1.6063946 1.7220535 1.7449386 1.8372400 1.8518199 1.9727898 1.9925349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.00000 1749 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140962 -6.5140611 -6.5140542 -6.5119992 -6.5119858 -6.5116802 -6.5116703 -6.5045876 -6.5045798 -6.5045547 -6.5044827 -5.7619179 -5.7619143 -3.3037005 -3.3036932 -3.2772323 -3.2772314 -3.2565121 -3.2565110 -1.5163620 -1.5160008 -1.5103171 -1.5100901 -1.5088284 -1.5080167 -1.5055667 -1.5049874 -1.5037385 -1.5032371 -1.5028445 -1.5020539 -1.5020288 -1.5018489 -1.5013050 -1.5011371 -1.4994203 -1.4989408 -1.4971568 -1.4965661 -0.2960227 -0.1748048 -0.1217832 -0.0673053 0.2054217 0.2576064 0.2973802 0.4164196 0.4656279 0.4943397 0.5027314 0.5034514 0.5050362 0.5159417 0.5280894 0.5357127 0.5498723 0.5605161 0.7491833 0.7802363 0.7922846 0.7966486 0.9118166 0.9397442 0.9790750 1.0239889 1.0438745 1.1344055 1.1416971 1.1608804 1.2166413 1.2772005 1.3106953 1.3762565 1.3951747 1.4088995 1.4297679 1.4586576 1.5154935 1.5321218 1.5355177 1.5731607 1.6336408 1.6617697 1.6863589 1.7030872 1.7257607 1.7861779 1.7969615 1.8351617 1.8547706 1.8930376 1.9038222 1.9248384 1.9710155 1.9772501 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)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.02222 1750 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140909 -6.5140649 -6.5140548 -6.5119989 -6.5119859 -6.5116798 -6.5116721 -6.5045875 -6.5045798 -6.5045552 -6.5044834 -5.7619175 -5.7619140 -3.3037059 -3.3036994 -3.2772318 -3.2772310 -3.2565116 -3.2565106 -1.5163399 -1.5159017 -1.5102644 -1.5100586 -1.5088490 -1.5080284 -1.5056130 -1.5049916 -1.5037324 -1.5032135 -1.5028432 -1.5020526 -1.5019894 -1.5019236 -1.5013117 -1.5011510 -1.4994348 -1.4989402 -1.4971543 -1.4965635 -0.2954977 -0.1743441 -0.1212827 -0.0668585 0.2059280 0.2580533 0.2977368 0.4166129 0.4652678 0.4947180 0.5002453 0.5039204 0.5063710 0.5156242 0.5282690 0.5355888 0.5499307 0.5607538 0.7488966 0.7797880 0.7886560 0.7969147 0.9106390 0.9354744 0.9712367 1.0176648 1.0457687 1.1378931 1.1458763 1.1621274 1.2228651 1.2778681 1.3160936 1.3667677 1.3914279 1.4043325 1.4269219 1.4647058 1.5143805 1.5221344 1.5519046 1.5808493 1.6288985 1.6615842 1.6933078 1.7054743 1.7287901 1.7711259 1.7910217 1.8334042 1.8670633 1.8890901 1.8963226 1.9395015 1.9568961 1.9963066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.04444 1751 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140903 -6.5140625 -6.5140570 -6.5119961 -6.5119833 -6.5116785 -6.5116705 -6.5045843 -6.5045775 -6.5045534 -6.5044821 -5.7619165 -5.7619130 -3.3037232 -3.3037164 -3.2772301 -3.2772290 -3.2565099 -3.2565082 -1.5162365 -1.5157732 -1.5101246 -1.5099417 -1.5088633 -1.5080270 -1.5055862 -1.5050128 -1.5036783 -1.5031510 -1.5028258 -1.5020525 -1.5019918 -1.5019352 -1.5013179 -1.5011606 -1.4994006 -1.4989150 -1.4971365 -1.4965363 -0.2939234 -0.1729634 -0.1197816 -0.0655193 0.2074451 0.2593911 0.2987996 0.4171855 0.4642437 0.4956749 0.4971241 0.5029164 0.5085323 0.5148048 0.5287608 0.5351375 0.5499542 0.5615236 0.7473441 0.7742117 0.7837796 0.7976760 0.9040732 0.9270040 0.9514565 1.0007538 1.0494636 1.1421918 1.1584583 1.1686814 1.2396831 1.2799661 1.3300858 1.3419727 1.3801128 1.3923068 1.4339252 1.4577653 1.5233282 1.5298094 1.5506442 1.6019659 1.6322671 1.6630533 1.6978043 1.7098734 1.7379045 1.7477424 1.7760183 1.8275083 1.8721112 1.8909984 1.8946490 1.9512214 1.9601149 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)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.06667 1752 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140955 -6.5140666 -6.5140647 -6.5119961 -6.5119854 -6.5116774 -6.5116703 -6.5045823 -6.5045772 -6.5045526 -6.5044816 -5.7619148 -5.7619114 -3.3037525 -3.3037454 -3.2772273 -3.2772263 -3.2565073 -3.2565057 -1.5160813 -1.5156258 -1.5099113 -1.5097751 -1.5089696 -1.5081477 -1.5056543 -1.5050839 -1.5036282 -1.5031081 -1.5027886 -1.5020869 -1.5020408 -1.5019758 -1.5014006 -1.5012227 -1.4993878 -1.4989033 -1.4971609 -1.4965024 -0.2913016 -0.1706680 -0.1172837 -0.0632947 0.2099649 0.2616059 0.3005432 0.4181102 0.4626865 0.4933905 0.4974695 0.5011606 0.5101250 0.5137974 0.5294468 0.5341202 0.5496341 0.5628938 0.7407646 0.7638516 0.7835533 0.7988040 0.8866847 0.9214254 0.9266787 0.9769980 1.0528732 1.1454036 1.1637717 1.1921834 1.2602806 1.2846085 1.3116079 1.3479067 1.3554820 1.3853530 1.4432618 1.4546558 1.5201700 1.5352410 1.5625782 1.6256602 1.6433561 1.6674647 1.6984668 1.7077843 1.7206066 1.7536072 1.7645659 1.8229644 1.8590763 1.8924806 1.9060947 1.9555004 1.9741578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.08889 1753 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5140998 -6.5140717 -6.5140694 -6.5119954 -6.5119868 -6.5116782 -6.5116718 -6.5045830 -6.5045774 -6.5045514 -6.5044824 -5.7619126 -5.7619092 -3.3037922 -3.3037855 -3.2772237 -3.2772226 -3.2565042 -3.2565024 -1.5158565 -1.5154105 -1.5096412 -1.5094964 -1.5090613 -1.5082555 -1.5057447 -1.5051904 -1.5035635 -1.5030691 -1.5027711 -1.5021575 -1.5021159 -1.5019840 -1.5015221 -1.5013178 -1.4993699 -1.4988812 -1.4971548 -1.4965329 -0.2876357 -0.1674663 -0.1137942 -0.0601940 0.2134764 0.2646760 0.3029235 0.4193441 0.4607384 0.4897448 0.4984575 0.4994628 0.5103104 0.5133833 0.5301321 0.5322299 0.5488707 0.5647261 0.7249041 0.7595432 0.7839209 0.8000000 0.8628396 0.8953872 0.9224464 0.9498831 1.0554684 1.1477988 1.1657724 1.2219546 1.2688433 1.2843993 1.2997978 1.3217160 1.3617742 1.3884800 1.4395629 1.4781905 1.4998955 1.5387572 1.5906455 1.6353891 1.6482610 1.6766402 1.6911178 1.7041648 1.7116052 1.7564477 1.7697276 1.8115430 1.8654972 1.8898333 1.9132991 1.9476236 1.9935336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.11111 1754 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141038 -6.5140796 -6.5140745 -6.5119928 -6.5119883 -6.5116746 -6.5116701 -6.5045818 -6.5045749 -6.5045477 -6.5044830 -5.7619096 -5.7619064 -3.3038411 -3.3038358 -3.2772181 -3.2772179 -3.2564998 -3.2564982 -1.5155581 -1.5151192 -1.5093398 -1.5092470 -1.5089994 -1.5083982 -1.5058216 -1.5052523 -1.5034583 -1.5029992 -1.5027411 -1.5022388 -1.5021557 -1.5019567 -1.5016368 -1.5014153 -1.4993366 -1.4988221 -1.4971273 -1.4965541 -0.2829303 -0.1633706 -0.1093208 -0.0562325 0.2179620 0.2685686 0.3058740 0.4208279 0.4585135 0.4859439 0.4952750 0.5009333 0.5092546 0.5129983 0.5288855 0.5310842 0.5479055 0.5666609 0.7052905 0.7589276 0.7829970 0.8005801 0.8386202 0.8656336 0.9146050 0.9290265 1.0571299 1.1488017 1.1660614 1.2353720 1.2622217 1.2802272 1.3009372 1.3034061 1.3696258 1.4003351 1.4448877 1.4792293 1.5069202 1.5474820 1.6009660 1.6245063 1.6537463 1.6815108 1.6856036 1.7058623 1.7150849 1.7573366 1.7902982 1.7979960 1.8787192 1.8931911 1.9181036 1.9368883 1.9879250 1.9975964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.13333 1755 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141142 -6.5140838 -6.5140812 -6.5119924 -6.5119902 -6.5116755 -6.5116716 -6.5045816 -6.5045747 -6.5045478 -6.5044856 -5.7619062 -5.7619032 -3.3038996 -3.3038950 -3.2772137 -3.2772124 -3.2564952 -3.2564939 -1.5152334 -1.5148113 -1.5094543 -1.5088599 -1.5086680 -1.5085052 -1.5059534 -1.5053774 -1.5033600 -1.5029729 -1.5027378 -1.5023822 -1.5022140 -1.5019472 -1.5017744 -1.5015472 -1.4993211 -1.4988010 -1.4971491 -1.4965636 -0.2771920 -0.1583988 -0.1038754 -0.0514320 0.2233974 0.2732368 0.3092949 0.4224740 0.4560743 0.4819196 0.4906235 0.5017569 0.5081290 0.5102591 0.5259687 0.5313426 0.5470813 0.5682110 0.6867679 0.7589134 0.7768913 0.7995710 0.8192350 0.8379552 0.8886752 0.9273593 1.0575723 1.1464390 1.1642684 1.2219104 1.2397802 1.2763217 1.2981196 1.3224735 1.3798891 1.4111287 1.4409570 1.4940369 1.5159304 1.5632631 1.5912311 1.6118670 1.6478513 1.6833241 1.6922077 1.7087214 1.7333017 1.7502048 1.7885448 1.8283057 1.8765342 1.9001142 1.9208985 1.9421434 1.9697721 1.9841281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.15556 1756 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141246 -6.5141200 -6.5140929 -6.5140906 -6.5119917 -6.5119900 -6.5116727 -6.5116696 -6.5045803 -6.5045710 -6.5045447 -6.5044862 -5.7619024 -5.7618995 -3.3039657 -3.3039618 -3.2772070 -3.2772062 -3.2564888 -3.2564881 -1.5147901 -1.5144925 -1.5096270 -1.5088208 -1.5082720 -1.5082070 -1.5060882 -1.5054772 -1.5032817 -1.5029393 -1.5026829 -1.5025183 -1.5022280 -1.5019324 -1.5018442 -1.5016719 -1.4992875 -1.4987377 -1.4971350 -1.4965668 -0.2704298 -0.1525752 -0.0974722 -0.0458221 0.2297505 0.2786185 0.3130473 0.4241684 0.4534330 0.4771934 0.4834654 0.5011073 0.5036317 0.5082979 0.5246814 0.5310789 0.5466077 0.5688667 0.6715066 0.7546076 0.7656095 0.7934561 0.8058618 0.8186595 0.8647960 0.9280641 1.0561849 1.1375090 1.1608687 1.2087802 1.2128880 1.2563958 1.3019227 1.3616151 1.3731829 1.4185220 1.4472633 1.5022097 1.5260219 1.5714674 1.5818470 1.6109686 1.6421226 1.6832540 1.6950316 1.7130351 1.7380037 1.7639470 1.7920745 1.8585973 1.8839081 1.8877230 1.9240037 1.9490942 1.9611167 1.9773557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.17778 1757 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141364 -6.5141319 -6.5141074 -6.5141038 -6.5119911 -6.5119900 -6.5116720 -6.5116700 -6.5045810 -6.5045706 -6.5045421 -6.5044869 -5.7618982 -5.7618955 -3.3040397 -3.3040360 -3.2772002 -3.2771995 -3.2564831 -3.2564822 -1.5144542 -1.5141629 -1.5098222 -1.5090347 -1.5078191 -1.5077052 -1.5062782 -1.5056139 -1.5032620 -1.5029380 -1.5027876 -1.5025936 -1.5022145 -1.5021521 -1.5018764 -1.5017364 -1.4992638 -1.4986966 -1.4971240 -1.4965783 -0.2626554 -0.1459325 -0.0901312 -0.0394440 0.2369752 0.2846266 0.3169277 0.4256922 0.4504246 0.4678983 0.4752982 0.4965019 0.5000917 0.5081268 0.5244135 0.5299079 0.5465046 0.5681539 0.6602580 0.7373161 0.7608649 0.7745777 0.7997322 0.8072129 0.8517628 0.9284435 1.0519535 1.1225936 1.1550098 1.1834639 1.2051091 1.2385792 1.3068275 1.3536052 1.4049757 1.4243902 1.4506575 1.4896451 1.5311468 1.5771633 1.5857968 1.6193082 1.6446388 1.6855577 1.6991656 1.7095164 1.7358121 1.7857726 1.8038189 1.8686199 1.8751995 1.9047066 1.9246399 1.9387013 1.9668319 1.9845550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.20000 1758 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141433 -6.5141301 -6.5141135 -6.5141100 -6.5119877 -6.5119828 -6.5116710 -6.5116666 -6.5045781 -6.5045653 -6.5045366 -6.5044854 -5.7618937 -5.7618911 -3.3041169 -3.3041137 -3.2771924 -3.2771916 -3.2564760 -3.2564747 -1.5139791 -1.5137594 -1.5099480 -1.5091842 -1.5072411 -1.5070995 -1.5063969 -1.5057473 -1.5033033 -1.5029497 -1.5027838 -1.5026151 -1.5022470 -1.5020386 -1.5019171 -1.5016373 -1.4991872 -1.4986429 -1.4970972 -1.4965408 -0.2538834 -0.1385134 -0.0818778 -0.0323521 0.2450093 0.2911424 0.3206501 0.4263042 0.4449701 0.4534024 0.4692822 0.4912150 0.4981841 0.5072849 0.5238126 0.5277425 0.5467392 0.5658024 0.6528122 0.7185548 0.7453684 0.7671968 0.7791798 0.8088306 0.8502204 0.9276740 1.0439440 1.1051520 1.1441521 1.1616584 1.1996269 1.2288672 1.3109060 1.3366176 1.4229051 1.4377533 1.4525011 1.4664519 1.5241971 1.5839170 1.6004789 1.6318611 1.6493092 1.6941650 1.7026574 1.7122764 1.7376880 1.7904771 1.8211647 1.8620124 1.8795434 1.9092615 1.9182398 1.9451881 1.9880564 1.9984143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.22222 1759 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141541 -6.5141383 -6.5141237 -6.5141212 -6.5119872 -6.5119823 -6.5116719 -6.5116656 -6.5045789 -6.5045621 -6.5045333 -6.5044865 -5.7618889 -5.7618866 -3.3041986 -3.3041965 -3.2771849 -3.2771837 -3.2564688 -3.2564682 -1.5135827 -1.5133872 -1.5101333 -1.5094100 -1.5067894 -1.5065482 -1.5063820 -1.5059123 -1.5034468 -1.5031481 -1.5027488 -1.5027184 -1.5023843 -1.5019993 -1.5018414 -1.5014999 -1.4991582 -1.4986358 -1.4970675 -1.4965498 -0.2441343 -0.1303771 -0.0727474 -0.0246218 0.2537537 0.2979883 0.3237826 0.4194058 0.4345668 0.4472029 0.4627829 0.4865187 0.4960725 0.5052064 0.5212420 0.5253461 0.5471779 0.5620035 0.6484276 0.7023506 0.7268178 0.7548983 0.7675947 0.8126453 0.8542574 0.9248904 1.0323839 1.0861921 1.1302806 1.1447756 1.1930203 1.2276940 1.3097241 1.3271673 1.4196234 1.4286854 1.4386640 1.4693021 1.5295109 1.5885307 1.5970939 1.6505414 1.6600477 1.7054730 1.7119389 1.7195744 1.7404198 1.7965953 1.8214314 1.8507497 1.8941469 1.9002552 1.9307493 1.9486110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.24444 1760 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141439 -6.5141297 -6.5141288 -6.5119859 -6.5119793 -6.5116684 -6.5116639 -6.5045761 -6.5045578 -6.5045292 -6.5044861 -5.7618840 -5.7618818 -3.3042822 -3.3042803 -3.2771769 -3.2771758 -3.2564615 -3.2564608 -1.5131483 -1.5130058 -1.5102990 -1.5096109 -1.5068062 -1.5062304 -1.5058500 -1.5057343 -1.5035848 -1.5032959 -1.5028892 -1.5026329 -1.5025271 -1.5019749 -1.5016142 -1.5012956 -1.4990983 -1.4985811 -1.4970264 -1.4965514 -0.2334329 -0.1216011 -0.0627841 -0.0163535 0.2630414 0.3048721 0.3257062 0.3988830 0.4333841 0.4432482 0.4555796 0.4816387 0.4929057 0.5022949 0.5162697 0.5230095 0.5476707 0.5575417 0.6462970 0.6889647 0.7127559 0.7339956 0.7664703 0.8172141 0.8607189 0.9191669 1.0190301 1.0659749 1.1168125 1.1316392 1.1862525 1.2312787 1.3025225 1.3253591 1.4021389 1.4101598 1.4322015 1.4558717 1.5507080 1.5861090 1.5971786 1.6461175 1.6846127 1.7101712 1.7217314 1.7371564 1.7573514 1.7833042 1.8287804 1.8444527 1.8829587 1.9097674 1.9534168 1.9652463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.26667 1761 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141751 -6.5141560 -6.5141444 -6.5141411 -6.5119860 -6.5119820 -6.5116688 -6.5116646 -6.5045768 -6.5045577 -6.5045264 -6.5044861 -5.7618793 -5.7618771 -3.3043683 -3.3043649 -3.2771691 -3.2771680 -3.2564545 -3.2564539 -1.5127896 -1.5126736 -1.5105078 -1.5098823 -1.5070087 -1.5063745 -1.5052994 -1.5052139 -1.5037349 -1.5034946 -1.5031040 -1.5027805 -1.5025491 -1.5019910 -1.5013824 -1.5011200 -1.4990613 -1.4985594 -1.4970295 -1.4965684 -0.2218129 -0.1122930 -0.0520486 -0.0076838 0.2725096 0.3111117 0.3257062 0.3767691 0.4338565 0.4368642 0.4497241 0.4759280 0.4867271 0.5003230 0.5103014 0.5199187 0.5478542 0.5534954 0.6457352 0.6779588 0.7040436 0.7165782 0.7646458 0.8221992 0.8682938 0.9098053 1.0058517 1.0461612 1.1031646 1.1226665 1.1801598 1.2369646 1.2958487 1.3208627 1.3796009 1.3939983 1.4245697 1.4454081 1.5397887 1.5863499 1.6250168 1.6343478 1.6864050 1.7239474 1.7303812 1.7480133 1.7673612 1.8003924 1.8138490 1.8493850 1.8781972 1.9296039 1.9601385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.28889 1762 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141811 -6.5141649 -6.5141498 -6.5141494 -6.5119845 -6.5119810 -6.5116680 -6.5116639 -6.5045761 -6.5045553 -6.5045208 -6.5044848 -5.7618744 -5.7618724 -3.3044520 -3.3044480 -3.2771613 -3.2771602 -3.2564476 -3.2564464 -1.5124518 -1.5123105 -1.5106615 -1.5100918 -1.5071601 -1.5065524 -1.5047071 -1.5046043 -1.5038692 -1.5036289 -1.5032763 -1.5029689 -1.5024783 -1.5019452 -1.5011171 -1.5008652 -1.4990086 -1.4985112 -1.4970067 -1.4965805 -0.2093165 -0.1025975 -0.0406203 0.0012025 0.2810746 0.3139722 0.3248674 0.3575495 0.4249374 0.4357065 0.4466778 0.4690100 0.4775992 0.4998617 0.5044399 0.5160813 0.5466375 0.5512471 0.6462108 0.6692959 0.6990668 0.7044866 0.7616675 0.8272478 0.8758833 0.8970882 0.9937372 1.0289622 1.0893009 1.1170550 1.1753631 1.2433212 1.2890958 1.3105711 1.3543413 1.3912694 1.4057401 1.4458829 1.5214544 1.5767943 1.6165465 1.6659018 1.6835994 1.7166276 1.7315621 1.7574144 1.7770277 1.8097958 1.8294427 1.8594867 1.8768635 1.9638841 1.9702212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.31111 1763 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141766 -6.5141640 -6.5141595 -6.5119854 -6.5119809 -6.5116689 -6.5116658 -6.5045781 -6.5045542 -6.5045184 -6.5044851 -5.7618697 -5.7618680 -3.3045321 -3.3045298 -3.2771539 -3.2771530 -3.2564406 -3.2564402 -1.5121991 -1.5119836 -1.5107953 -1.5103775 -1.5073376 -1.5067325 -1.5043765 -1.5040692 -1.5039941 -1.5036468 -1.5035580 -1.5031444 -1.5024516 -1.5019401 -1.5008569 -1.5006028 -1.4989691 -1.4985049 -1.4969956 -1.4965967 -0.1960007 -0.0927181 -0.0286081 0.0100581 0.2843253 0.3111196 0.3275551 0.3432060 0.4111417 0.4372729 0.4439436 0.4612606 0.4679289 0.4990492 0.5002941 0.5119384 0.5437660 0.5509514 0.6472954 0.6630191 0.6930771 0.7012106 0.7575973 0.8317354 0.8764753 0.8881599 0.9823818 1.0165223 1.0754771 1.1144576 1.1716359 1.2490590 1.2775188 1.2977482 1.3345671 1.3848526 1.3983298 1.4452705 1.5077469 1.5577310 1.6091188 1.6578455 1.6956006 1.7189332 1.7325647 1.7574614 1.7764689 1.8189631 1.8453773 1.8829981 1.9000630 1.9727990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.33333 1764 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141876 -6.5141723 -6.5141689 -6.5119865 -6.5119827 -6.5116688 -6.5116655 -6.5045789 -6.5045532 -6.5045167 -6.5044854 -5.7618653 -5.7618638 -3.3046091 -3.3046059 -3.2771468 -3.2771463 -3.2564346 -3.2564338 -1.5119725 -1.5117329 -1.5109132 -1.5105815 -1.5074839 -1.5069253 -1.5043499 -1.5041543 -1.5038263 -1.5036856 -1.5033351 -1.5030804 -1.5024011 -1.5019267 -1.5005945 -1.5003567 -1.4989226 -1.4984995 -1.4969867 -1.4966460 -0.1819402 -0.0829387 -0.0161618 0.0185667 0.2751317 0.3130330 0.3306307 0.3328104 0.3966373 0.4380759 0.4395425 0.4537334 0.4612928 0.4946949 0.5002764 0.5082512 0.5405995 0.5511300 0.6486962 0.6589671 0.6885280 0.7025760 0.7528542 0.8342887 0.8611064 0.8929403 0.9719317 1.0099099 1.0623823 1.1147595 1.1678606 1.2517322 1.2601917 1.2831708 1.3247460 1.3715252 1.4043372 1.4418587 1.5016861 1.5357445 1.5973342 1.6483832 1.6802004 1.7058643 1.7475789 1.7645210 1.7898494 1.8121547 1.8706496 1.9078268 1.9346659 1.9851446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.35556 1765 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142088 -6.5141969 -6.5141819 -6.5141783 -6.5119870 -6.5119835 -6.5116683 -6.5116660 -6.5045793 -6.5045514 -6.5045141 -6.5044857 -5.7618613 -5.7618599 -3.3046791 -3.3046769 -3.2771402 -3.2771396 -3.2564284 -3.2564279 -1.5118276 -1.5115212 -1.5110359 -1.5107048 -1.5076054 -1.5071457 -1.5044725 -1.5042953 -1.5039572 -1.5037744 -1.5028324 -1.5027735 -1.5023325 -1.5019097 -1.5003383 -1.5001011 -1.4988720 -1.4984810 -1.4969646 -1.4966987 -0.1672342 -0.0736594 -0.0034892 0.0263437 0.2598521 0.3122037 0.3263436 0.3346600 0.3829021 0.4291024 0.4422480 0.4462708 0.4600344 0.4908416 0.4990922 0.5060117 0.5376749 0.5512770 0.6501833 0.6567726 0.6866222 0.7055452 0.7481532 0.8302479 0.8477990 0.8973304 0.9639261 1.0084755 1.0515363 1.1170082 1.1630393 1.2369539 1.2488725 1.2726447 1.3225088 1.3620216 1.4092333 1.4410152 1.4985979 1.5170078 1.5807068 1.6341517 1.6746474 1.6847723 1.7365152 1.7733728 1.8040935 1.8300173 1.8884720 1.9311595 1.9630060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.37778 1766 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142111 -6.5142036 -6.5141875 -6.5141827 -6.5119833 -6.5119822 -6.5116668 -6.5116643 -6.5045768 -6.5045488 -6.5045111 -6.5044824 -5.7618576 -5.7618564 -3.3047416 -3.3047399 -3.2771343 -3.2771339 -3.2564223 -3.2564222 -1.5117950 -1.5113447 -1.5110717 -1.5106751 -1.5076856 -1.5073172 -1.5045514 -1.5044020 -1.5040732 -1.5038968 -1.5024702 -1.5023807 -1.5021201 -1.5018688 -1.5000569 -1.4998394 -1.4988118 -1.4984824 -1.4968880 -1.4966757 -0.1520169 -0.0654397 0.0091166 0.0329909 0.2449916 0.3015404 0.3223504 0.3415871 0.3709759 0.4205616 0.4389161 0.4461650 0.4616190 0.4873347 0.4966589 0.5049663 0.5353775 0.5512390 0.6516068 0.6559747 0.6866436 0.7090742 0.7444354 0.8153175 0.8427108 0.8989431 0.9596542 1.0110651 1.0448473 1.1190297 1.1576352 1.2144786 1.2328247 1.2732888 1.3209257 1.3572770 1.4115725 1.4473675 1.4845663 1.5127421 1.5636434 1.6137678 1.6621374 1.6795373 1.7176859 1.7835162 1.8027837 1.8572914 1.9137820 1.9342886 1.9984664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.40000 1767 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142115 -6.5141938 -6.5141922 -6.5119835 -6.5119813 -6.5116682 -6.5116628 -6.5045768 -6.5045495 -6.5045116 -6.5044819 -5.7618545 -5.7618533 -3.3047974 -3.3047942 -3.2771295 -3.2771287 -3.2564182 -3.2564177 -1.5118165 -1.5113949 -1.5109880 -1.5105873 -1.5077415 -1.5074757 -1.5046547 -1.5045549 -1.5042368 -1.5040532 -1.5023774 -1.5021061 -1.5018609 -1.5017251 -1.4998100 -1.4996463 -1.4987460 -1.4984866 -1.4969025 -1.4966946 -0.1364724 -0.0590263 0.0212291 0.0382280 0.2328596 0.2884238 0.3146067 0.3464792 0.3639282 0.4149032 0.4334034 0.4498362 0.4641055 0.4839513 0.4941200 0.5037211 0.5341270 0.5509386 0.6529130 0.6560667 0.6878540 0.7123429 0.7425714 0.7974932 0.8389039 0.8974408 0.9589614 1.0169274 1.0437078 1.1173925 1.1535964 1.1919284 1.2153559 1.2788537 1.3133802 1.3602845 1.4144322 1.4546594 1.4704865 1.5108243 1.5525856 1.5916410 1.6399168 1.6882291 1.6973643 1.7877958 1.8061676 1.8732796 1.9259913 1.9541698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.42222 1768 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142174 -6.5141988 -6.5141947 -6.5119833 -6.5119803 -6.5116683 -6.5116631 -6.5045763 -6.5045502 -6.5045098 -6.5044805 -5.7618518 -5.7618509 -3.3048418 -3.3048396 -3.2771253 -3.2771245 -3.2564143 -3.2564137 -1.5118512 -1.5114969 -1.5108618 -1.5105044 -1.5077988 -1.5075806 -1.5047174 -1.5046438 -1.5043312 -1.5041251 -1.5023266 -1.5019860 -1.5015850 -1.5014780 -1.4996167 -1.4994882 -1.4987679 -1.4984755 -1.4968745 -1.4967100 -0.1208532 -0.0553189 0.0321885 0.0421305 0.2242947 0.2755009 0.3056512 0.3388543 0.3692106 0.4120766 0.4294520 0.4534761 0.4663850 0.4806832 0.4921080 0.5017536 0.5341359 0.5503115 0.6540646 0.6565944 0.6897188 0.7150151 0.7427395 0.7804232 0.8346786 0.8930788 0.9610604 1.0254777 1.0481565 1.1108462 1.1490934 1.1707827 1.2032808 1.2847556 1.3020388 1.3701820 1.4150892 1.4487013 1.4772413 1.5007720 1.5521623 1.5708454 1.6181287 1.6768039 1.6992151 1.7832073 1.8167149 1.8811673 1.9271091 1.9834185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.18182 0.44444 1769 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142218 -6.5141994 -6.5141966 -6.5119807 -6.5119785 -6.5116662 -6.5116616 -6.5045731 -6.5045485 -6.5045064 -6.5044799 -5.7618497 -5.7618490 -3.3048764 -3.3048739 -3.2771220 -3.2771209 -3.2564111 -3.2564104 -1.5118475 -1.5115553 -1.5107518 -1.5104250 -1.5077904 -1.5076650 -1.5047830 -1.5046611 -1.5043760 -1.5042198 -1.5022683 -1.5019196 -1.5013414 -1.5012359 -1.4994547 -1.4993531 -1.4986698 -1.4984856 -1.4968442 -1.4967083 -0.1055114 -0.0551747 0.0405588 0.0457010 0.2192281 0.2640732 0.2983292 0.3266273 0.3784553 0.4102500 0.4275775 0.4565759 0.4673644 0.4780416 0.4908768 0.4993699 0.5351951 0.5493514 0.6550401 0.6571917 0.6918651 0.7174620 0.7440593 0.7653254 0.8311445 0.8868138 0.9649936 1.0357219 1.0571202 1.1024935 1.1374184 1.1522258 1.2023415 1.2772703 1.3030667 1.3838045 1.4061125 1.4496386 1.4795873 1.4983654 1.5435454 1.5661657 1.5974780 1.6571683 1.7111137 1.7745934 1.8293613 1.8814634 1.9336401 1.9967982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.46667 1770 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142271 -6.5142042 -6.5141989 -6.5119813 -6.5119782 -6.5116657 -6.5116627 -6.5045729 -6.5045482 -6.5045039 -6.5044795 -5.7618483 -5.7618479 -3.3048998 -3.3048984 -3.2771200 -3.2771187 -3.2564090 -3.2564085 -1.5118483 -1.5116278 -1.5106921 -1.5103546 -1.5078598 -1.5077557 -1.5048456 -1.5047269 -1.5044240 -1.5043105 -1.5022491 -1.5019063 -1.5011734 -1.5010789 -1.4993547 -1.4992883 -1.4986410 -1.4984835 -1.4968066 -1.4967052 -0.0909376 -0.0590609 0.0441541 0.0506633 0.2168853 0.2552965 0.2945344 0.3150327 0.3870532 0.4077000 0.4278512 0.4584342 0.4667062 0.4767419 0.4905023 0.4971554 0.5367389 0.5481854 0.6557682 0.6576417 0.6939126 0.7201304 0.7452534 0.7532742 0.8292050 0.8804961 0.9692953 1.0455659 1.0693202 1.0962608 1.1203358 1.1361183 1.2106486 1.2611232 1.3124661 1.3921629 1.4001170 1.4497272 1.4745523 1.5126598 1.5246171 1.5695713 1.5843583 1.6391716 1.7234357 1.7640406 1.8422358 1.8758148 1.9453289 1.9919438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.18182 0.48889 1771 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142301 -6.5142077 -6.5142038 -6.5119846 -6.5119778 -6.5116649 -6.5116637 -6.5045721 -6.5045509 -6.5045040 -6.5044809 -5.7618476 -5.7618473 -3.3049115 -3.3049112 -3.2771192 -3.2771176 -3.2564085 -3.2564077 -1.5118570 -1.5117071 -1.5106550 -1.5103296 -1.5078804 -1.5077994 -1.5048615 -1.5047820 -1.5044785 -1.5043823 -1.5022574 -1.5018995 -1.5011027 -1.5010045 -1.4993102 -1.4992686 -1.4986544 -1.4984777 -1.4968141 -1.4967332 -0.0778177 -0.0667755 0.0452765 0.0540860 0.2161566 0.2504038 0.2944179 0.3068234 0.3933084 0.4045829 0.4289027 0.4586763 0.4660782 0.4763579 0.4906664 0.4957077 0.5379639 0.5472517 0.6561653 0.6578667 0.6952531 0.7225144 0.7447206 0.7469628 0.8286543 0.8764315 0.9721337 1.0517114 1.0830513 1.0947621 1.1032533 1.1247647 1.2221213 1.2461109 1.3198601 1.3828592 1.4161406 1.4362937 1.4856828 1.5040286 1.5304788 1.5552630 1.5911299 1.6254202 1.7346870 1.7535603 1.8542360 1.8670105 1.9594458 1.9774363 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= 0.25000 0.22727 0.00000 1772 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140870 -6.5140609 -6.5140533 -6.5120026 -6.5119856 -6.5116788 -6.5116698 -6.5045874 -6.5045785 -6.5045531 -6.5044860 -5.7619176 -5.7619144 -3.3036990 -3.3036936 -3.2772322 -3.2772306 -3.2565120 -3.2565099 -1.5163378 -1.5159251 -1.5103106 -1.5101201 -1.5087827 -1.5080658 -1.5055271 -1.5049932 -1.5037192 -1.5031823 -1.5028882 -1.5021534 -1.5019167 -1.5017851 -1.5013441 -1.5011794 -1.4993789 -1.4988977 -1.4971772 -1.4965849 -0.2915632 -0.1822063 -0.1241126 -0.0677405 0.2110300 0.2625464 0.3132499 0.4069338 0.4630708 0.4939182 0.5034488 0.5036901 0.5049675 0.5162350 0.5262001 0.5356163 0.5473578 0.5582080 0.7571986 0.7676582 0.7807105 0.7979264 0.9072695 0.9285844 0.9806916 1.0239243 1.0375130 1.1335367 1.1530963 1.1704661 1.2191055 1.2813722 1.3182374 1.3716436 1.4077212 1.4193385 1.4443440 1.4591880 1.5222394 1.5442682 1.5503068 1.5779214 1.6347142 1.6520611 1.6689998 1.7027710 1.7165562 1.7717718 1.7916058 1.8403928 1.8517482 1.8816193 1.8896314 1.9093325 1.9521930 1.9674406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1711.550 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.22727 0.02222 1773 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140927 -6.5140607 -6.5140530 -6.5120013 -6.5119835 -6.5116784 -6.5116708 -6.5045849 -6.5045776 -6.5045527 -6.5044865 -5.7619173 -5.7619141 -3.3037055 -3.3036993 -3.2772316 -3.2772302 -3.2565116 -3.2565089 -1.5162872 -1.5159423 -1.5102685 -1.5100577 -1.5087865 -1.5080517 -1.5055711 -1.5049841 -1.5036975 -1.5031598 -1.5028848 -1.5021503 -1.5019404 -1.5018008 -1.5013199 -1.5011756 -1.4993813 -1.4988809 -1.4971595 -1.4965747 -0.2910393 -0.1817374 -0.1236138 -0.0672945 0.2115269 0.2629939 0.3135877 0.4071455 0.4626819 0.4943086 0.5005566 0.5039053 0.5069530 0.5158946 0.5264435 0.5355291 0.5475483 0.5582912 0.7572320 0.7670527 0.7809834 0.7940889 0.9058500 0.9245737 0.9727784 1.0176373 1.0393564 1.1379523 1.1562995 1.1735205 1.2236675 1.2824505 1.3231380 1.3653657 1.4045092 1.4131893 1.4338904 1.4735236 1.5236307 1.5325585 1.5575260 1.5846236 1.6302500 1.6624726 1.6714453 1.7027141 1.7210081 1.7597737 1.7927204 1.8259414 1.8552467 1.8785070 1.8981833 1.9200991 1.9422865 1.9827851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3609.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1850.996 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.22727 0.04444 1774 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140909 -6.5140636 -6.5140581 -6.5120008 -6.5119859 -6.5116782 -6.5116703 -6.5045855 -6.5045772 -6.5045530 -6.5044869 -5.7619163 -5.7619132 -3.3037231 -3.3037170 -3.2772301 -3.2772286 -3.2565102 -3.2565074 -1.5162127 -1.5157952 -1.5101252 -1.5099779 -1.5088516 -1.5081091 -1.5055591 -1.5050417 -1.5036660 -1.5031215 -1.5028750 -1.5021338 -1.5019770 -1.5019036 -1.5013741 -1.5012244 -1.4993725 -1.4988769 -1.4971823 -1.4965717 -0.2894681 -0.1803324 -0.1221184 -0.0659597 0.2130136 0.2643310 0.3145908 0.4077743 0.4615794 0.4950124 0.4976001 0.5026963 0.5094123 0.5150266 0.5271119 0.5351507 0.5479614 0.5586200 0.7570494 0.7637291 0.7816837 0.7855244 0.8974532 0.9181313 0.9527955 1.0008089 1.0428892 1.1453186 1.1696095 1.1792381 1.2377402 1.2848419 1.3372409 1.3450462 1.3869919 1.4075475 1.4342614 1.4740722 1.5288713 1.5351298 1.5486640 1.6041795 1.6365425 1.6673976 1.6803355 1.7014883 1.7339127 1.7438497 1.7790960 1.8144059 1.8441019 1.8866891 1.9036142 1.9358617 1.9463488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.06667 1775 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140959 -6.5140658 -6.5140641 -6.5119997 -6.5119879 -6.5116779 -6.5116700 -6.5045846 -6.5045760 -6.5045526 -6.5044865 -5.7619147 -5.7619115 -3.3037523 -3.3037455 -3.2772274 -3.2772258 -3.2565078 -3.2565049 -1.5160609 -1.5156327 -1.5099114 -1.5098040 -1.5089348 -1.5082027 -1.5056174 -1.5051138 -1.5036116 -1.5030748 -1.5028641 -1.5021114 -1.5020472 -1.5019650 -1.5014485 -1.5012799 -1.4993551 -1.4988593 -1.4971804 -1.4965838 -0.2868518 -0.1779960 -0.1196295 -0.0637408 0.2154828 0.2665466 0.3162287 0.4087986 0.4599133 0.4927082 0.4980436 0.5007255 0.5109190 0.5143224 0.5280358 0.5342090 0.5481887 0.5593911 0.7498891 0.7591082 0.7794668 0.7832866 0.8782198 0.9162660 0.9263427 0.9771142 1.0461603 1.1500237 1.1830400 1.1943238 1.2581923 1.2872453 1.3201661 1.3570484 1.3583618 1.4016934 1.4521823 1.4603209 1.5139318 1.5364904 1.5701898 1.6223205 1.6449276 1.6694414 1.6844351 1.6981173 1.7360505 1.7477020 1.7657601 1.8026470 1.8430895 1.8802436 1.9088539 1.9510458 1.9616571 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= 0.25000 0.22727 0.08889 1776 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5140998 -6.5140706 -6.5140697 -6.5119980 -6.5119879 -6.5116772 -6.5116690 -6.5045837 -6.5045741 -6.5045510 -6.5044864 -5.7619123 -5.7619093 -3.3037918 -3.3037857 -3.2772233 -3.2772219 -3.2565044 -3.2565014 -1.5158245 -1.5154127 -1.5096331 -1.5095233 -1.5090347 -1.5082915 -1.5057019 -1.5051929 -1.5035310 -1.5030210 -1.5028454 -1.5021141 -1.5020735 -1.5020464 -1.5015463 -1.5013450 -1.4993354 -1.4988294 -1.4971721 -1.4965847 -0.2831933 -0.1747361 -0.1161524 -0.0606483 0.2189199 0.2696179 0.3184477 0.4101821 0.4578424 0.4889537 0.4980513 0.5001086 0.5103914 0.5148636 0.5289901 0.5323452 0.5478927 0.5607015 0.7310593 0.7591179 0.7779558 0.7847228 0.8541650 0.8966402 0.9164429 0.9499275 1.0487462 1.1533071 1.1835658 1.2230475 1.2722605 1.2861084 1.3067439 1.3298023 1.3710790 1.4025243 1.4501271 1.4751898 1.4938953 1.5381974 1.5990307 1.6195414 1.6520273 1.6754611 1.6820473 1.6947949 1.7294079 1.7523436 1.7770161 1.7915026 1.8552752 1.8749009 1.9091828 1.9467726 1.9899069 1.9995648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.11111 1777 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141041 -6.5140783 -6.5140754 -6.5119957 -6.5119896 -6.5116746 -6.5116686 -6.5045831 -6.5045713 -6.5045491 -6.5044869 -5.7619095 -5.7619065 -3.3038409 -3.3038356 -3.2772185 -3.2772175 -3.2565002 -3.2564972 -1.5155324 -1.5151260 -1.5093052 -1.5092339 -1.5090475 -1.5084286 -1.5058004 -1.5052826 -1.5034367 -1.5029764 -1.5028101 -1.5022040 -1.5021047 -1.5020343 -1.5016562 -1.5014628 -1.4993080 -1.4987899 -1.4971631 -1.4965743 -0.2784978 -0.1705646 -0.1116950 -0.0566975 0.2233039 0.2735123 0.3211629 0.4118747 0.4554785 0.4849510 0.4946217 0.5021846 0.5089382 0.5152216 0.5287541 0.5304068 0.5471504 0.5623291 0.7102027 0.7594811 0.7759360 0.7861643 0.8307867 0.8662739 0.9115856 0.9266361 1.0505819 1.1556625 1.1793557 1.2369141 1.2686556 1.2882680 1.3030488 1.3156454 1.3762464 1.4171708 1.4419647 1.4778287 1.5066091 1.5412477 1.5983203 1.6220129 1.6462170 1.6738050 1.6872345 1.7038665 1.7259626 1.7534175 1.7749174 1.8108414 1.8675415 1.8806924 1.9115240 1.9389187 1.9843184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.13333 1778 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141136 -6.5140867 -6.5140814 -6.5119952 -6.5119897 -6.5116726 -6.5116688 -6.5045828 -6.5045681 -6.5045461 -6.5044887 -5.7619061 -5.7619033 -3.3038991 -3.3038947 -3.2772129 -3.2772121 -3.2564949 -3.2564921 -1.5152026 -1.5148109 -1.5093997 -1.5088609 -1.5087148 -1.5085751 -1.5059353 -1.5053928 -1.5033518 -1.5029421 -1.5027435 -1.5023371 -1.5022117 -1.5019852 -1.5017374 -1.5015541 -1.4993038 -1.4987501 -1.4971405 -1.4965782 -0.2727722 -0.1654982 -0.1062684 -0.0519100 0.2286051 0.2781845 0.3242489 0.4138130 0.4528700 0.4806653 0.4901701 0.5033031 0.5079744 0.5127833 0.5260692 0.5306706 0.5463145 0.5638278 0.6908418 0.7590784 0.7685169 0.7870600 0.8140708 0.8370166 0.8870812 0.9235823 1.0514556 1.1564569 1.1685553 1.2275897 1.2465167 1.2908569 1.3079857 1.3243877 1.3823209 1.4289605 1.4378626 1.4876562 1.5156735 1.5547506 1.5848400 1.6163305 1.6363652 1.6751098 1.6903392 1.7190620 1.7370327 1.7441127 1.7754612 1.8451473 1.8657489 1.8944321 1.9260247 1.9354734 1.9660110 1.9888415 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.15556 1779 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141200 -6.5140926 -6.5140906 -6.5119922 -6.5119893 -6.5116723 -6.5116688 -6.5045804 -6.5045672 -6.5045424 -6.5044880 -5.7619022 -5.7618996 -3.3039655 -3.3039614 -3.2772066 -3.2772059 -3.2564892 -3.2564866 -1.5147703 -1.5144951 -1.5095706 -1.5088657 -1.5082653 -1.5082156 -1.5060520 -1.5055183 -1.5032464 -1.5029576 -1.5026666 -1.5024744 -1.5022239 -1.5019360 -1.5018747 -1.5016740 -1.4992490 -1.4987032 -1.4971356 -1.4965810 -0.2660252 -0.1595601 -0.0998869 -0.0463159 0.2347823 0.2835735 0.3275255 0.4159225 0.4499706 0.4755648 0.4841317 0.5024081 0.5059731 0.5083681 0.5252151 0.5304461 0.5456753 0.5647203 0.6748159 0.7484792 0.7625119 0.7838838 0.8066871 0.8126471 0.8612343 0.9249835 1.0508250 1.1481075 1.1584578 1.2100365 1.2255568 1.2767828 1.3073602 1.3644654 1.3710244 1.4409899 1.4499262 1.4806075 1.5264344 1.5690232 1.5768174 1.6090357 1.6341623 1.6807113 1.6838661 1.7251632 1.7340898 1.7679696 1.7796886 1.8671026 1.8724543 1.9046376 1.9268125 1.9445475 1.9607207 1.9805106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.17778 1780 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141367 -6.5141316 -6.5141072 -6.5141014 -6.5119928 -6.5119896 -6.5116720 -6.5116681 -6.5045803 -6.5045661 -6.5045421 -6.5044904 -5.7618981 -5.7618956 -3.3040394 -3.3040358 -3.2772000 -3.2771991 -3.2564831 -3.2564816 -1.5144299 -1.5141579 -1.5097649 -1.5090633 -1.5078204 -1.5077131 -1.5062264 -1.5056434 -1.5032575 -1.5029399 -1.5027796 -1.5025865 -1.5022013 -1.5021649 -1.5018861 -1.5017745 -1.4992253 -1.4986578 -1.4971307 -1.4965969 -0.2582693 -0.1527807 -0.0925704 -0.0399560 0.2417762 0.2895947 0.3307254 0.4180964 0.4464615 0.4674447 0.4767396 0.4975053 0.5008174 0.5088388 0.5253432 0.5291395 0.5453755 0.5646247 0.6628867 0.7288838 0.7621308 0.7681041 0.7960527 0.8059477 0.8436336 0.9265296 1.0477166 1.1283775 1.1530513 1.1870591 1.2103055 1.2659309 1.3075801 1.3541727 1.4071317 1.4453810 1.4562175 1.4680264 1.5259217 1.5721403 1.5880975 1.6141715 1.6380565 1.6744566 1.6907235 1.7305838 1.7337362 1.7703055 1.8108045 1.8645902 1.8778188 1.9165288 1.9243350 1.9457952 1.9795333 1.9860729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.20000 1781 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141450 -6.5141345 -6.5141189 -6.5141127 -6.5119907 -6.5119872 -6.5116718 -6.5116651 -6.5045810 -6.5045620 -6.5045370 -6.5044890 -5.7618936 -5.7618912 -3.3041171 -3.3041147 -3.2771925 -3.2771915 -3.2564760 -3.2564748 -1.5139994 -1.5137854 -1.5099438 -1.5092721 -1.5072699 -1.5071493 -1.5063621 -1.5057890 -1.5033466 -1.5029501 -1.5028632 -1.5026280 -1.5022842 -1.5020436 -1.5019402 -1.5016819 -1.4991693 -1.4986038 -1.4971007 -1.4965805 -0.2495196 -0.1452005 -0.0843437 -0.0328842 0.2495005 0.2961383 0.3334631 0.4200838 0.4406281 0.4547776 0.4701654 0.4908670 0.4987270 0.5082256 0.5245146 0.5270775 0.5454779 0.5633838 0.6548608 0.7103147 0.7462649 0.7622358 0.7766302 0.8095589 0.8385891 0.9273732 1.0409634 1.1078875 1.1418706 1.1684548 1.1942567 1.2619425 1.3047326 1.3438082 1.4284676 1.4415717 1.4508270 1.4647363 1.5187881 1.5831042 1.5963610 1.6263959 1.6421159 1.6781656 1.7027650 1.7299530 1.7446110 1.7735830 1.8339163 1.8530372 1.8795641 1.9127864 1.9271131 1.9596762 1.9985237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.22222 1782 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141539 -6.5141388 -6.5141235 -6.5141205 -6.5119864 -6.5119823 -6.5116714 -6.5116661 -6.5045764 -6.5045589 -6.5045316 -6.5044892 -5.7618887 -5.7618866 -3.3041985 -3.3041965 -3.2771847 -3.2771837 -3.2564687 -3.2564676 -1.5135782 -1.5134120 -1.5100936 -1.5094316 -1.5068049 -1.5065586 -1.5063506 -1.5059317 -1.5034622 -1.5031186 -1.5027766 -1.5026554 -1.5024207 -1.5019495 -1.5018316 -1.5015201 -1.4991092 -1.4985920 -1.4970654 -1.4965712 -0.2397966 -0.1368743 -0.0752409 -0.0251753 0.2578178 0.3030517 0.3351575 0.4192050 0.4291371 0.4454912 0.4638348 0.4854772 0.4967211 0.5058903 0.5205300 0.5257109 0.5458934 0.5612128 0.6500322 0.6950093 0.7265714 0.7543917 0.7617412 0.8150509 0.8411786 0.9267179 1.0301564 1.0875300 1.1273686 1.1528934 1.1803271 1.2616634 1.2995899 1.3404564 1.4005051 1.4411571 1.4525881 1.4580318 1.5328809 1.5860651 1.5950754 1.6412950 1.6474363 1.7090855 1.7098059 1.7286186 1.7497327 1.7946492 1.8227431 1.8397605 1.9017450 1.9025793 1.9412680 1.9644859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.24444 1783 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141624 -6.5141476 -6.5141347 -6.5141309 -6.5119853 -6.5119800 -6.5116697 -6.5116647 -6.5045757 -6.5045552 -6.5045289 -6.5044889 -5.7618839 -5.7618819 -3.3042830 -3.3042809 -3.2771767 -3.2771758 -3.2564616 -3.2564606 -1.5131794 -1.5130306 -1.5102702 -1.5096487 -1.5067959 -1.5063136 -1.5058789 -1.5057798 -1.5036115 -1.5032887 -1.5029760 -1.5026155 -1.5025689 -1.5019422 -1.5016086 -1.5013255 -1.4990593 -1.4985428 -1.4970303 -1.4965755 -0.2291267 -0.1278760 -0.0653068 -0.0169299 0.2664746 0.3101194 0.3349519 0.4027299 0.4272867 0.4394348 0.4573904 0.4804374 0.4943930 0.5017651 0.5148001 0.5236918 0.5464490 0.5586886 0.6475628 0.6832813 0.7110556 0.7334757 0.7606417 0.8214198 0.8469558 0.9236048 1.0166293 1.0670759 1.1133746 1.1382335 1.1698051 1.2620909 1.2964705 1.3391582 1.3726308 1.4214653 1.4380168 1.4605912 1.5505491 1.5845878 1.6001243 1.6306165 1.6857556 1.7096592 1.7266776 1.7515079 1.7565838 1.8009682 1.8029603 1.8458525 1.8959446 1.9106930 1.9684683 1.9745160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.26667 1784 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141723 -6.5141554 -6.5141443 -6.5141408 -6.5119857 -6.5119797 -6.5116682 -6.5116670 -6.5045757 -6.5045522 -6.5045263 -6.5044893 -5.7618791 -5.7618772 -3.3043680 -3.3043650 -3.2771689 -3.2771681 -3.2564544 -3.2564534 -1.5127990 -1.5126580 -1.5104481 -1.5098984 -1.5069839 -1.5064135 -1.5053026 -1.5052070 -1.5037672 -1.5034708 -1.5031959 -1.5027900 -1.5025043 -1.5019325 -1.5013623 -1.5011084 -1.4990255 -1.4985260 -1.4970100 -1.4965868 -0.2175440 -0.1183045 -0.0546000 -0.0082830 0.2749275 0.3170167 0.3317341 0.3823519 0.4275146 0.4336728 0.4519119 0.4750332 0.4893409 0.4981414 0.5086974 0.5204812 0.5469819 0.5563183 0.6467416 0.6744259 0.7006363 0.7159737 0.7587503 0.8281444 0.8540856 0.9170810 1.0026944 1.0474575 1.0984698 1.1270384 1.1619605 1.2620225 1.2958892 1.3335355 1.3481227 1.4025764 1.4195788 1.4636609 1.5388349 1.5809769 1.6231799 1.6344827 1.7016913 1.7189080 1.7302358 1.7605359 1.7839256 1.7883516 1.8052826 1.8555066 1.8952995 1.9230266 1.9731614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.28889 1785 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141821 -6.5141674 -6.5141517 -6.5141500 -6.5119849 -6.5119813 -6.5116685 -6.5116663 -6.5045763 -6.5045513 -6.5045233 -6.5044887 -5.7618743 -5.7618726 -3.3044519 -3.3044486 -3.2771612 -3.2771604 -3.2564475 -3.2564468 -1.5124678 -1.5123256 -1.5106364 -1.5101291 -1.5071486 -1.5066174 -1.5047284 -1.5046089 -1.5039237 -1.5036202 -1.5033822 -1.5030010 -1.5024402 -1.5019081 -1.5011099 -1.5008970 -1.4989775 -1.4985038 -1.4970036 -1.4966062 -0.2050934 -0.1082968 -0.0431995 0.0005815 0.2816841 0.3226526 0.3256229 0.3644776 0.4186581 0.4347751 0.4481171 0.4688909 0.4801445 0.4970064 0.5030791 0.5163584 0.5473455 0.5542338 0.6469992 0.6675811 0.6953244 0.7028266 0.7559853 0.8346680 0.8614366 0.9068724 0.9901142 1.0300802 1.0823508 1.1195310 1.1569192 1.2606199 1.2928828 1.3166692 1.3349389 1.3852900 1.4083982 1.4630661 1.5264460 1.5640070 1.6219390 1.6765155 1.6922771 1.7161046 1.7386369 1.7619211 1.7859159 1.7986036 1.8410340 1.8602459 1.8885957 1.9585019 1.9771578 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.22727 0.31111 1786 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141777 -6.5141616 -6.5141577 -6.5119868 -6.5119827 -6.5116689 -6.5116661 -6.5045777 -6.5045497 -6.5045208 -6.5044898 -5.7618697 -5.7618681 -3.3045326 -3.3045291 -3.2771537 -3.2771530 -3.2564410 -3.2564400 -1.5121787 -1.5119947 -1.5108006 -1.5104027 -1.5072928 -1.5067755 -1.5043746 -1.5040586 -1.5040260 -1.5036354 -1.5035764 -1.5031477 -1.5023864 -1.5018893 -1.5008512 -1.5006561 -1.4989941 -1.4984896 -1.4969977 -1.4966462 -0.1918327 -0.0980415 -0.0312117 0.0094182 0.2823952 0.3176975 0.3289075 0.3503217 0.4059736 0.4382330 0.4451128 0.4623927 0.4695234 0.4965403 0.4986568 0.5118815 0.5472994 0.5524347 0.6479123 0.6624238 0.6938508 0.6945392 0.7524182 0.8400359 0.8672589 0.8947402 0.9794167 1.0162990 1.0662702 1.1151143 1.1542099 1.2543476 1.2836892 1.2956302 1.3318222 1.3700336 1.4054962 1.4580202 1.5209666 1.5430364 1.6209254 1.6814825 1.6869548 1.7232721 1.7382711 1.7583875 1.7923856 1.8326537 1.8400910 1.8874810 1.9013709 1.9793536 1.9916448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.33333 1787 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141916 -6.5141734 -6.5141688 -6.5119865 -6.5119824 -6.5116685 -6.5116663 -6.5045769 -6.5045487 -6.5045178 -6.5044888 -5.7618653 -5.7618638 -3.3046086 -3.3046063 -3.2771463 -3.2771460 -3.2564342 -3.2564334 -1.5119477 -1.5117198 -1.5109356 -1.5106134 -1.5074571 -1.5070116 -1.5043797 -1.5041165 -1.5038071 -1.5037336 -1.5033059 -1.5031339 -1.5023261 -1.5018927 -1.5005862 -1.5004046 -1.4989420 -1.4984902 -1.4969359 -1.4966518 -0.1778409 -0.0878034 -0.0187844 0.0179090 0.2726581 0.3151023 0.3325953 0.3398004 0.3928991 0.4389937 0.4436049 0.4568564 0.4603803 0.4936200 0.4975459 0.5078317 0.5464342 0.5511700 0.6491579 0.6589900 0.6889538 0.6965953 0.7483184 0.8420515 0.8665487 0.8874733 0.9704529 1.0074064 1.0512613 1.1140303 1.1522582 1.2386068 1.2714823 1.2780088 1.3318045 1.3612885 1.4054470 1.4526624 1.5143039 1.5289168 1.6148516 1.6665330 1.6766249 1.7094562 1.7494718 1.7787801 1.8064818 1.8211188 1.8681575 1.9056502 1.9392727 1.9851121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.35556 1788 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142068 -6.5141985 -6.5141797 -6.5141785 -6.5119832 -6.5119816 -6.5116671 -6.5116655 -6.5045771 -6.5045476 -6.5045160 -6.5044844 -5.7618612 -5.7618599 -3.3046794 -3.3046767 -3.2771399 -3.2771395 -3.2564280 -3.2564277 -1.5118292 -1.5114716 -1.5110466 -1.5106863 -1.5075725 -1.5071573 -1.5044723 -1.5042853 -1.5039762 -1.5038070 -1.5028151 -1.5027838 -1.5022472 -1.5018577 -1.5003091 -1.5001108 -1.4989038 -1.4984783 -1.4969167 -1.4966288 -0.1632216 -0.0779580 -0.0061239 0.0256656 0.2575634 0.3083799 0.3324353 0.3381530 0.3810044 0.4324403 0.4451141 0.4517100 0.4579479 0.4901626 0.4967382 0.5051168 0.5446240 0.5505481 0.6505348 0.6571629 0.6865754 0.7011591 0.7441619 0.8358632 0.8600924 0.8885239 0.9636190 1.0040520 1.0385132 1.1161019 1.1492470 1.2176422 1.2471887 1.2751384 1.3265184 1.3628325 1.4053900 1.4515931 1.4951027 1.5314762 1.6031544 1.6429916 1.6756146 1.6923265 1.7481259 1.7935769 1.8111951 1.8343203 1.8885507 1.9313722 1.9624741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.37778 1789 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142114 -6.5142036 -6.5141881 -6.5141848 -6.5119854 -6.5119818 -6.5116666 -6.5116652 -6.5045771 -6.5045456 -6.5045172 -6.5044839 -5.7618575 -5.7618564 -3.3047418 -3.3047404 -3.2771343 -3.2771335 -3.2564227 -3.2564224 -1.5117932 -1.5112943 -1.5111591 -1.5106701 -1.5076758 -1.5073379 -1.5045847 -1.5044309 -1.5041523 -1.5039259 -1.5024688 -1.5023607 -1.5020685 -1.5018081 -1.5000642 -1.4998538 -1.4988547 -1.4984735 -1.4969375 -1.4966955 -0.1481160 -0.0690311 0.0064779 0.0322763 0.2425010 0.2955385 0.3260317 0.3441451 0.3716689 0.4254174 0.4409353 0.4523196 0.4602599 0.4869506 0.4949189 0.5039348 0.5424153 0.5501791 0.6518847 0.6566201 0.6860062 0.7072637 0.7406000 0.8211722 0.8551252 0.8903259 0.9599176 1.0059856 1.0294744 1.1202227 1.1437526 1.1967437 1.2222512 1.2751111 1.3159002 1.3706083 1.4076408 1.4506880 1.4803103 1.5349149 1.5909338 1.6186362 1.6638461 1.6898561 1.7402192 1.7898602 1.8181753 1.8560024 1.9180387 1.9337914 1.9948028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.22727 0.40000 1790 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142158 -6.5142074 -6.5141925 -6.5141901 -6.5119854 -6.5119830 -6.5116665 -6.5116641 -6.5045768 -6.5045447 -6.5045171 -6.5044838 -5.7618543 -5.7618534 -3.3047967 -3.3047945 -3.2771297 -3.2771289 -3.2564183 -3.2564179 -1.5118233 -1.5113800 -1.5110146 -1.5105909 -1.5077020 -1.5074593 -1.5046757 -1.5045346 -1.5042853 -1.5040642 -1.5023547 -1.5020624 -1.5018126 -1.5017024 -1.4998021 -1.4996503 -1.4988037 -1.4984923 -1.4969278 -1.4967101 -0.1327184 -0.0617394 0.0185881 0.0374401 0.2297702 0.2810063 0.3172098 0.3452104 0.3687851 0.4203965 0.4362711 0.4547060 0.4642056 0.4838280 0.4928729 0.5032009 0.5404142 0.5497534 0.6531581 0.6568742 0.6866820 0.7140192 0.7384120 0.8039346 0.8490475 0.8899003 0.9597176 1.0125481 1.0253911 1.1239774 1.1349694 1.1792706 1.1983431 1.2775397 1.3021675 1.3805154 1.4148447 1.4384171 1.4817500 1.5316013 1.5857571 1.5944719 1.6437782 1.6980798 1.7262408 1.7846558 1.8291563 1.8694516 1.9255737 1.9573157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 204.637764930725 Maximum CPU time: 203.370000000000