FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.00000 2071 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140841 -6.5140611 -6.5140531 -6.5120007 -6.5119844 -6.5116762 -6.5116685 -6.5045804 -6.5045744 -6.5045471 -6.5044943 -5.7619282 -5.7619259 -3.3037079 -3.3037035 -3.2772434 -3.2772414 -3.2565240 -3.2565210 -1.5162796 -1.5159921 -1.5103102 -1.5101316 -1.5087081 -1.5081365 -1.5055193 -1.5050489 -1.5036817 -1.5031554 -1.5029136 -1.5022441 -1.5018048 -1.5017432 -1.5013492 -1.5012223 -1.4992940 -1.4989099 -1.4971089 -1.4966210 -0.2793310 -0.1914503 -0.1333175 -0.0782738 0.2192702 0.2820143 0.3261503 0.4161864 0.4657279 0.4932715 0.4994843 0.5002183 0.5077146 0.5162271 0.5211045 0.5351401 0.5416395 0.5553213 0.7385546 0.7541583 0.7963005 0.8146471 0.8965506 0.9229193 0.9663789 1.0074602 1.0142011 1.1218996 1.1490776 1.1792376 1.2358615 1.2754346 1.3171689 1.3547726 1.4221802 1.4355168 1.4679930 1.4745810 1.5459556 1.5613191 1.5627624 1.5837012 1.6330630 1.6483169 1.6613622 1.7432942 1.7516056 1.7688473 1.7711041 1.8416666 1.8430332 1.8626173 1.8847737 1.9165378 1.9462553 1.9464358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.02222 2072 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140915 -6.5140651 -6.5140544 -6.5120016 -6.5119855 -6.5116771 -6.5116701 -6.5045824 -6.5045744 -6.5045474 -6.5044963 -5.7619280 -5.7619256 -3.3037143 -3.3037100 -3.2772429 -3.2772413 -3.2565236 -3.2565210 -1.5162517 -1.5160041 -1.5102804 -1.5101393 -1.5087536 -1.5081511 -1.5055559 -1.5051018 -1.5036922 -1.5031662 -1.5029111 -1.5022565 -1.5018822 -1.5017739 -1.5013725 -1.5012522 -1.4993147 -1.4989110 -1.4971041 -1.4966450 -0.2788114 -0.1909804 -0.1328084 -0.0778184 0.2197561 0.2824385 0.3264494 0.4163881 0.4650814 0.4937888 0.4963335 0.5029461 0.5075771 0.5155022 0.5216821 0.5351920 0.5420191 0.5552441 0.7386707 0.7544475 0.7946153 0.8115795 0.8960114 0.9178783 0.9585288 1.0077594 1.0093263 1.1237652 1.1552054 1.1861585 1.2365817 1.2761003 1.3222443 1.3538853 1.4186231 1.4281860 1.4528322 1.4887203 1.5432230 1.5526366 1.5695422 1.5917293 1.6266956 1.6482698 1.6765399 1.7431719 1.7454980 1.7588829 1.7870650 1.8146321 1.8490561 1.8684397 1.8954566 1.9087693 1.9455421 1.9628337 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)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.04444 2073 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140871 -6.5140643 -6.5140599 -6.5119998 -6.5119886 -6.5116757 -6.5116683 -6.5045818 -6.5045737 -6.5045476 -6.5044953 -5.7619269 -5.7619245 -3.3037320 -3.3037266 -3.2772411 -3.2772394 -3.2565221 -3.2565195 -1.5161655 -1.5158471 -1.5101213 -1.5100043 -1.5087627 -1.5082229 -1.5054871 -1.5051317 -1.5036462 -1.5031423 -1.5028934 -1.5022329 -1.5019159 -1.5018428 -1.5014236 -1.5012833 -1.4992731 -1.4989043 -1.4971136 -1.4966402 -0.2772527 -0.1895714 -0.1312812 -0.0764543 0.2212101 0.2837078 0.3273364 0.4169891 0.4632993 0.4920420 0.4960611 0.5039373 0.5084242 0.5138944 0.5229549 0.5351350 0.5431244 0.5550463 0.7390017 0.7553047 0.7861902 0.8068783 0.8913139 0.9074298 0.9389255 0.9908827 1.0125281 1.1275200 1.1730030 1.2026379 1.2397921 1.2776656 1.3364565 1.3462189 1.4070303 1.4213959 1.4364111 1.4883613 1.5439736 1.5576697 1.5630641 1.5967133 1.6341633 1.6560351 1.6912825 1.7350555 1.7428745 1.7587049 1.7898400 1.8049641 1.8294297 1.8694243 1.9048719 1.9269241 1.9485239 1.9779667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.06667 2074 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140925 -6.5140665 -6.5140646 -6.5119991 -6.5119888 -6.5116755 -6.5116681 -6.5045814 -6.5045724 -6.5045470 -6.5044955 -5.7619253 -5.7619229 -3.3037609 -3.3037556 -3.2772384 -3.2772368 -3.2565197 -3.2565170 -1.5160099 -1.5156833 -1.5099009 -1.5098335 -1.5088478 -1.5082988 -1.5055547 -1.5051981 -1.5035983 -1.5030977 -1.5028779 -1.5022082 -1.5019796 -1.5019016 -1.5014925 -1.5013488 -1.4992621 -1.4988869 -1.4971131 -1.4966402 -0.2746573 -0.1872278 -0.1287393 -0.0741862 0.2236230 0.2858055 0.3287747 0.4179649 0.4606980 0.4882165 0.4985582 0.5023195 0.5106595 0.5120485 0.5244389 0.5345746 0.5446386 0.5548364 0.7394474 0.7566659 0.7688710 0.8052316 0.8738748 0.9035087 0.9131613 0.9670382 1.0156655 1.1312464 1.1992962 1.2161479 1.2504624 1.2792641 1.3310535 1.3557544 1.3830462 1.4130638 1.4438341 1.4751853 1.5270793 1.5573336 1.5827702 1.5936254 1.6524879 1.6601995 1.6935937 1.7304386 1.7491587 1.7609213 1.7745940 1.8108867 1.8221855 1.8603445 1.9092368 1.9518883 1.9628909 1.9781232 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)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.08889 2075 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140969 -6.5140722 -6.5140695 -6.5119985 -6.5119888 -6.5116736 -6.5116671 -6.5045809 -6.5045698 -6.5045453 -6.5044952 -5.7619230 -5.7619207 -3.3037997 -3.3037954 -3.2772345 -3.2772330 -3.2565155 -3.2565136 -1.5157750 -1.5154691 -1.5096134 -1.5095536 -1.5089378 -1.5084112 -1.5056241 -1.5052761 -1.5035216 -1.5030492 -1.5028542 -1.5021787 -1.5020539 -1.5019609 -1.5015471 -1.5014404 -1.4992402 -1.4988483 -1.4971062 -1.4966392 -0.2710289 -0.1839570 -0.1251875 -0.0710235 0.2269774 0.2887035 0.3307012 0.4192803 0.4575463 0.4843504 0.4995613 0.5015436 0.5096964 0.5132213 0.5259304 0.5332083 0.5458257 0.5549500 0.7394023 0.7476781 0.7583988 0.8042058 0.8503276 0.8841681 0.9038144 0.9395818 1.0184556 1.1343592 1.2157140 1.2291108 1.2674937 1.2807579 1.3214390 1.3500032 1.3728734 1.4104911 1.4606766 1.4702608 1.5047883 1.5512798 1.5871440 1.6045992 1.6565168 1.6659577 1.6935200 1.7233900 1.7568666 1.7637371 1.7735619 1.8003843 1.8381119 1.8644435 1.9045069 1.9616887 1.9823929 1.9924805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.11111 2076 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5141026 -6.5140793 -6.5140779 -6.5119970 -6.5119883 -6.5116733 -6.5116673 -6.5045794 -6.5045677 -6.5045445 -6.5044952 -5.7619201 -5.7619180 -3.3038496 -3.3038457 -3.2772296 -3.2772284 -3.2565119 -3.2565092 -1.5154821 -1.5151896 -1.5092890 -1.5092266 -1.5090225 -1.5085373 -1.5057570 -1.5053751 -1.5034002 -1.5030182 -1.5028174 -1.5022029 -1.5021476 -1.5020220 -1.5016569 -1.5015192 -1.4992206 -1.4988214 -1.4971038 -1.4966512 -0.2663729 -0.1797704 -0.1206328 -0.0669801 0.2312470 0.2923595 0.3330153 0.4208843 0.4539990 0.4805461 0.4961452 0.5042846 0.5077886 0.5146390 0.5272231 0.5309212 0.5459467 0.5557634 0.7238691 0.7409772 0.7601575 0.7990510 0.8297129 0.8552997 0.9006715 0.9144682 1.0209603 1.1365569 1.2049360 1.2454104 1.2766258 1.2937001 1.3149533 1.3276961 1.3754154 1.4251527 1.4530612 1.4831507 1.5036917 1.5387123 1.5821638 1.6078172 1.6537669 1.6683710 1.6951195 1.7228441 1.7478872 1.7621512 1.7870713 1.8132093 1.8462612 1.8820639 1.9084641 1.9583125 1.9884942 1.9997974 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.13333 2077 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5141077 -6.5140854 -6.5140833 -6.5119960 -6.5119874 -6.5116729 -6.5116664 -6.5045786 -6.5045659 -6.5045423 -6.5044962 -5.7619167 -5.7619147 -3.3039077 -3.3039050 -3.2772241 -3.2772229 -3.2565070 -3.2565046 -1.5151057 -1.5148508 -1.5092674 -1.5088566 -1.5086966 -1.5086196 -1.5058541 -1.5054920 -1.5033128 -1.5030125 -1.5027278 -1.5023235 -1.5021692 -1.5020194 -1.5017781 -1.5016298 -1.4992070 -1.4987964 -1.4970946 -1.4966525 -0.2606968 -0.1746832 -0.1150856 -0.0620757 0.2363943 0.2967146 0.3355720 0.4227189 0.4500961 0.4767600 0.4920121 0.5044888 0.5080797 0.5136870 0.5275618 0.5290079 0.5450861 0.5569883 0.7031184 0.7401848 0.7609185 0.7837499 0.8168617 0.8320808 0.8768095 0.9105086 1.0231508 1.1374373 1.1854472 1.2417395 1.2691397 1.2993680 1.3159258 1.3288590 1.3850278 1.4340835 1.4514129 1.4827900 1.5147848 1.5388449 1.5789731 1.6020092 1.6517193 1.6598205 1.6838619 1.7347107 1.7478621 1.7658194 1.7896965 1.8339848 1.8646707 1.8942904 1.9300850 1.9502263 1.9784362 1.9998078 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)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.15556 2078 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141218 -6.5141190 -6.5140943 -6.5140901 -6.5119923 -6.5119865 -6.5116705 -6.5116644 -6.5045771 -6.5045612 -6.5045387 -6.5044960 -5.7619129 -5.7619109 -3.3039745 -3.3039717 -3.2772176 -3.2772162 -3.2565012 -3.2564989 -1.5147648 -1.5145080 -1.5094496 -1.5089392 -1.5082914 -1.5082358 -1.5060136 -1.5055830 -1.5032373 -1.5030081 -1.5026751 -1.5024531 -1.5021788 -1.5020214 -1.5019067 -1.5017216 -1.4991697 -1.4987340 -1.4970586 -1.4966392 -0.2540107 -0.1687165 -0.1085594 -0.0563370 0.2423658 0.3016861 0.3381621 0.4247224 0.4457615 0.4727011 0.4869728 0.5024483 0.5079243 0.5101032 0.5271091 0.5288739 0.5438953 0.5578858 0.6855328 0.7359739 0.7573996 0.7676963 0.7967840 0.8275380 0.8494347 0.9121955 1.0247983 1.1362650 1.1621606 1.2273745 1.2461868 1.2984122 1.3057815 1.3677388 1.3788185 1.4528461 1.4558141 1.4667695 1.5152667 1.5549888 1.5837591 1.6035437 1.6464661 1.6476492 1.6731744 1.7313413 1.7505315 1.7926734 1.7943090 1.8421218 1.8872323 1.9141153 1.9316784 1.9634114 1.9660867 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)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.17778 2079 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141277 -6.5141078 -6.5141040 -6.5119914 -6.5119864 -6.5116691 -6.5116663 -6.5045779 -6.5045604 -6.5045357 -6.5044965 -5.7619087 -5.7619069 -3.3040475 -3.3040455 -3.2772103 -3.2772097 -3.2564944 -3.2564928 -1.5143992 -1.5141939 -1.5096386 -1.5091518 -1.5078367 -1.5077530 -1.5061684 -1.5057252 -1.5032635 -1.5029808 -1.5027339 -1.5025833 -1.5021739 -1.5021081 -1.5018839 -1.5018057 -1.4991287 -1.4986989 -1.4970372 -1.4966858 -0.2463281 -0.1618990 -0.1010721 -0.0498009 0.2490825 0.3071579 0.3404883 0.4268301 0.4406954 0.4674209 0.4807835 0.4986707 0.5007002 0.5107999 0.5276355 0.5279025 0.5429657 0.5579325 0.6720919 0.7237057 0.7497925 0.7557252 0.7803895 0.8250662 0.8317154 0.9142537 1.0253891 1.1313860 1.1393527 1.2062835 1.2207709 1.2988842 1.3029934 1.3609241 1.4055719 1.4348553 1.4634439 1.4820018 1.5052220 1.5659405 1.5964952 1.6178026 1.6280207 1.6419194 1.6845191 1.7211175 1.7544874 1.7966025 1.8300610 1.8446940 1.8852430 1.9263330 1.9492233 1.9544220 1.9871401 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 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.20000 2080 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141413 -6.5141304 -6.5141144 -6.5141108 -6.5119884 -6.5119847 -6.5116686 -6.5116640 -6.5045750 -6.5045577 -6.5045328 -6.5044954 -5.7619042 -5.7619025 -3.3041254 -3.3041238 -3.2772027 -3.2772023 -3.2564877 -3.2564860 -1.5139651 -1.5138068 -1.5098236 -1.5093145 -1.5072694 -1.5071532 -1.5063027 -1.5058225 -1.5033289 -1.5029420 -1.5028378 -1.5025836 -1.5023074 -1.5019899 -1.5019246 -1.5016751 -1.4990919 -1.4986420 -1.4970416 -1.4966330 -0.2376660 -0.1542675 -0.0926470 -0.0425166 0.2564256 0.3129705 0.3421278 0.4289668 0.4339862 0.4590691 0.4741343 0.4901275 0.4984073 0.5098415 0.5249332 0.5283049 0.5426867 0.5570760 0.6627914 0.7079379 0.7342234 0.7488417 0.7684555 0.8134621 0.8353507 0.9159507 1.0240002 1.1159290 1.1250113 1.1839400 1.1958716 1.2954609 1.3068838 1.3473257 1.4052386 1.4232461 1.4651458 1.4977636 1.5081956 1.5665632 1.6054796 1.6100490 1.6382977 1.6543846 1.6993723 1.7221903 1.7620319 1.8007739 1.8366714 1.8529878 1.8886592 1.9174127 1.9463213 1.9847500 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)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.22222 2081 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141505 -6.5141346 -6.5141217 -6.5141203 -6.5119856 -6.5119807 -6.5116682 -6.5116653 -6.5045746 -6.5045546 -6.5045306 -6.5044955 -5.7618995 -5.7618979 -3.3042075 -3.3042059 -3.2771951 -3.2771948 -3.2564811 -3.2564790 -1.5135510 -1.5134342 -1.5099755 -1.5094854 -1.5068363 -1.5066179 -1.5063068 -1.5059466 -1.5034618 -1.5030692 -1.5028537 -1.5026524 -1.5024320 -1.5019809 -1.5017902 -1.5015159 -1.4990829 -1.4986060 -1.4970145 -1.4966265 -0.2280475 -0.1458719 -0.0833161 -0.0345507 0.2641921 0.3188901 0.3425101 0.4233573 0.4310881 0.4485445 0.4680585 0.4830748 0.4965660 0.5064815 0.5203156 0.5276843 0.5430307 0.5558559 0.6569826 0.6941842 0.7172541 0.7388558 0.7594915 0.8120140 0.8406921 0.9166667 1.0194134 1.0981636 1.1124540 1.1616014 1.1743294 1.2888965 1.3126469 1.3403885 1.3759990 1.4101990 1.4687134 1.4899020 1.5329896 1.5656961 1.5904078 1.6276830 1.6436779 1.6882367 1.7083351 1.7338296 1.7816585 1.8050092 1.8231872 1.8463442 1.9048549 1.9084042 1.9554511 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)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 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= 0.29167 0.27273 0.24444 2082 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141608 -6.5141444 -6.5141345 -6.5141301 -6.5119845 -6.5119801 -6.5116676 -6.5116660 -6.5045761 -6.5045524 -6.5045274 -6.5044948 -5.7618947 -5.7618932 -3.3042920 -3.3042907 -3.2771871 -3.2771869 -3.2564739 -3.2564722 -1.5131625 -1.5130457 -1.5101691 -1.5097117 -1.5067929 -1.5063802 -1.5058851 -1.5057925 -1.5036112 -1.5032678 -1.5030403 -1.5026995 -1.5025565 -1.5019952 -1.5015553 -1.5013208 -1.4990615 -1.4985759 -1.4969939 -1.4966354 -0.2175018 -0.1367789 -0.0731203 -0.0259936 0.2720164 0.3245464 0.3409455 0.4075262 0.4323704 0.4402155 0.4619195 0.4772605 0.4948564 0.5005871 0.5144328 0.5253435 0.5437622 0.5550912 0.6537857 0.6833995 0.7044344 0.7230116 0.7564004 0.8162058 0.8465960 0.9156202 1.0110099 1.0824231 1.0999667 1.1392124 1.1570484 1.2807386 1.3170672 1.3380405 1.3501902 1.3863372 1.4665392 1.4754725 1.5362499 1.5651479 1.5995170 1.6387318 1.6658189 1.7003824 1.7292104 1.7534981 1.7923946 1.8090727 1.8235087 1.8372317 1.8980498 1.9097198 1.9890341 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)) : 0.050 6918.968 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= 0.29167 0.27273 0.26667 2083 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141671 -6.5141553 -6.5141442 -6.5141366 -6.5119809 -6.5119791 -6.5116669 -6.5116612 -6.5045732 -6.5045491 -6.5045216 -6.5044909 -5.7618899 -5.7618884 -3.3043768 -3.3043750 -3.2771791 -3.2771787 -3.2564662 -3.2564648 -1.5127709 -1.5126160 -1.5103688 -1.5099461 -1.5069117 -1.5065130 -1.5053277 -1.5051833 -1.5037287 -1.5034254 -1.5032076 -1.5028393 -1.5024951 -1.5019736 -1.5012699 -1.5010848 -1.4989868 -1.4985501 -1.4969580 -1.4966029 -0.2060668 -0.1270770 -0.0621145 -0.0169667 0.2791282 0.3291012 0.3371163 0.3892546 0.4280972 0.4380123 0.4559400 0.4719814 0.4898365 0.4958714 0.5081956 0.5214360 0.5446931 0.5550350 0.6523958 0.6749580 0.6967778 0.7083840 0.7548565 0.8229410 0.8526604 0.9118854 0.9999064 1.0667181 1.0901221 1.1200836 1.1418068 1.2726350 1.3066524 1.3367416 1.3404152 1.3621512 1.4506595 1.4675400 1.5287705 1.5462145 1.6391902 1.6473623 1.6782339 1.7165636 1.7330813 1.7817671 1.7973190 1.8012592 1.8334948 1.8482637 1.8970061 1.9158597 1.9937488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.28889 2084 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141770 -6.5141643 -6.5141494 -6.5141460 -6.5119818 -6.5119799 -6.5116665 -6.5116636 -6.5045751 -6.5045489 -6.5045206 -6.5044902 -5.7618850 -5.7618837 -3.3044603 -3.3044585 -3.2771716 -3.2771711 -3.2564594 -3.2564584 -1.5124419 -1.5122978 -1.5105552 -1.5101744 -1.5070870 -1.5066629 -1.5047542 -1.5046001 -1.5038756 -1.5035515 -1.5033807 -1.5030344 -1.5024723 -1.5019573 -1.5010405 -1.5008828 -1.4989708 -1.4985581 -1.4969490 -1.4966304 -0.1937939 -0.1168878 -0.0503729 -0.0076373 0.2836991 0.3278589 0.3352479 0.3720956 0.4182173 0.4395216 0.4514896 0.4668780 0.4795263 0.4950385 0.5026590 0.5165329 0.5456816 0.5553253 0.6521277 0.6684826 0.6920961 0.6993425 0.7532289 0.8309112 0.8584214 0.9046578 0.9883047 1.0514387 1.0795326 1.1080029 1.1286308 1.2622424 1.2847388 1.3295126 1.3367268 1.3529971 1.4335091 1.4580356 1.5184400 1.5328771 1.6479828 1.6745335 1.6885191 1.7124089 1.7484952 1.7783965 1.7938301 1.8361084 1.8463061 1.8594895 1.8964885 1.9429024 1.9892689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.31111 2085 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141837 -6.5141768 -6.5141622 -6.5141572 -6.5119840 -6.5119818 -6.5116653 -6.5116638 -6.5045743 -6.5045479 -6.5045204 -6.5044904 -5.7618805 -5.7618792 -3.3045416 -3.3045392 -3.2771641 -3.2771638 -3.2564528 -3.2564521 -1.5121672 -1.5119661 -1.5107401 -1.5104348 -1.5072606 -1.5068398 -1.5043957 -1.5041448 -1.5039601 -1.5035953 -1.5035466 -1.5032405 -1.5024155 -1.5019462 -1.5007990 -1.5006494 -1.4989189 -1.4985220 -1.4969491 -1.4966783 -0.1807482 -0.1063758 -0.0379956 0.0017695 0.2820299 0.3213854 0.3361071 0.3585950 0.4057895 0.4408948 0.4488127 0.4626009 0.4685079 0.4941504 0.4988849 0.5113767 0.5466419 0.5555315 0.6524320 0.6640448 0.6866721 0.6987989 0.7511504 0.8392156 0.8632480 0.8939491 0.9779305 1.0378772 1.0664823 1.1015036 1.1203219 1.2437493 1.2662982 1.3143851 1.3260882 1.3627534 1.4180144 1.4504287 1.4963290 1.5358328 1.6448201 1.6707292 1.7029498 1.7189932 1.7569542 1.7611188 1.8291828 1.8376642 1.8569281 1.8964326 1.9034374 1.9687845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.020 573.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.33333 2086 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141928 -6.5141869 -6.5141687 -6.5141660 -6.5119833 -6.5119830 -6.5116677 -6.5116647 -6.5045754 -6.5045470 -6.5045197 -6.5044892 -5.7618761 -5.7618750 -3.3046176 -3.3046159 -3.2771578 -3.2771571 -3.2564465 -3.2564460 -1.5119503 -1.5116887 -1.5109097 -1.5106134 -1.5074114 -1.5070534 -1.5043769 -1.5041260 -1.5038285 -1.5037203 -1.5032783 -1.5031359 -1.5023525 -1.5019497 -1.5005393 -1.5003880 -1.4988816 -1.4985200 -1.4969652 -1.4966989 -0.1670198 -0.0957695 -0.0251230 0.0109543 0.2719677 0.3142552 0.3344895 0.3513323 0.3924220 0.4412019 0.4464190 0.4572544 0.4624568 0.4915449 0.4976208 0.5068730 0.5474885 0.5554026 0.6528990 0.6615912 0.6832660 0.7024796 0.7486995 0.8461276 0.8662389 0.8817230 0.9694219 1.0272086 1.0529725 1.0968020 1.1182882 1.2198498 1.2480676 1.3030121 1.3127918 1.3747717 1.4048262 1.4477679 1.4744374 1.5425673 1.6310391 1.6639202 1.7017061 1.7199266 1.7360808 1.7969055 1.8269602 1.8554628 1.8773956 1.9130847 1.9465054 1.9781630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.35556 2087 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5141992 -6.5141761 -6.5141733 -6.5119831 -6.5119819 -6.5116673 -6.5116653 -6.5045759 -6.5045467 -6.5045183 -6.5044874 -5.7618720 -5.7618711 -3.3046882 -3.3046866 -3.2771514 -3.2771502 -3.2564408 -3.2564402 -1.5118357 -1.5114510 -1.5110276 -1.5106875 -1.5075437 -1.5072311 -1.5044794 -1.5042520 -1.5039776 -1.5038629 -1.5028140 -1.5027979 -1.5022656 -1.5019425 -1.5002737 -1.5001501 -1.4988414 -1.4985436 -1.4969469 -1.4966957 -0.1527280 -0.0853883 -0.0119515 0.0195299 0.2572335 0.3029340 0.3294156 0.3507397 0.3801223 0.4384765 0.4453693 0.4499090 0.4642142 0.4883251 0.4967133 0.5040267 0.5481536 0.5548614 0.6534262 0.6606799 0.6825275 0.7081050 0.7462825 0.8454696 0.8672842 0.8740727 0.9627905 1.0207048 1.0400289 1.0950226 1.1193533 1.1957192 1.2272521 1.2943649 1.2978364 1.3842855 1.3985697 1.4415552 1.4631731 1.5494749 1.6135021 1.6505300 1.6984919 1.7127557 1.7286648 1.8066559 1.8374835 1.8684077 1.9032279 1.9438536 1.9799657 1.9856390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.37778 2088 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142073 -6.5142040 -6.5141835 -6.5141809 -6.5119844 -6.5119811 -6.5116665 -6.5116650 -6.5045773 -6.5045449 -6.5045165 -6.5044859 -5.7618684 -5.7618675 -3.3047508 -3.3047496 -3.2771453 -3.2771445 -3.2564352 -3.2564348 -1.5117835 -1.5112803 -1.5111233 -1.5106877 -1.5076063 -1.5074050 -1.5045634 -1.5044444 -1.5041249 -1.5039784 -1.5024875 -1.5023866 -1.5020800 -1.5018995 -1.5000247 -1.4998822 -1.4988051 -1.4985269 -1.4969217 -1.4967039 -0.1380359 -0.0756769 0.0012367 0.0270466 0.2419751 0.2884846 0.3203608 0.3499177 0.3733502 0.4340719 0.4417433 0.4497240 0.4675552 0.4851820 0.4950319 0.5030369 0.5485437 0.5539809 0.6541077 0.6606592 0.6839479 0.7146038 0.7446280 0.8326709 0.8665382 0.8753224 0.9581617 1.0189365 1.0290406 1.0962230 1.1205255 1.1734719 1.2057581 1.2805676 1.2872660 1.3848796 1.4043122 1.4272274 1.4690580 1.5519840 1.5998161 1.6324004 1.6795446 1.7155845 1.7315176 1.7906838 1.8591255 1.8819440 1.9309200 1.9711385 1.9873688 1.9965355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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= 0.29167 0.27273 0.40000 2089 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142077 -6.5141881 -6.5141865 -6.5119823 -6.5119797 -6.5116661 -6.5116644 -6.5045748 -6.5045449 -6.5045175 -6.5044834 -5.7618653 -5.7618645 -3.3048056 -3.3048040 -3.2771404 -3.2771397 -3.2564307 -3.2564295 -1.5117648 -1.5113686 -1.5110087 -1.5106135 -1.5076893 -1.5075259 -1.5046747 -1.5045337 -1.5042555 -1.5041029 -1.5023583 -1.5020861 -1.5018075 -1.5016762 -1.4997712 -1.4996676 -1.4987570 -1.4985320 -1.4969338 -1.4967893 -0.1231707 -0.0672428 0.0140253 0.0330737 0.2284632 0.2733927 0.3090808 0.3409148 0.3766482 0.4298054 0.4384750 0.4528248 0.4709207 0.4821288 0.4934520 0.5026979 0.5485768 0.5529771 0.6549867 0.6609938 0.6869945 0.7208670 0.7447724 0.8155458 0.8614196 0.8804200 0.9558020 1.0188108 1.0244357 1.0975087 1.1205371 1.1551447 1.1853440 1.2644562 1.2788459 1.3828558 1.4010574 1.4301750 1.4805537 1.5435619 1.5962120 1.6139531 1.6570239 1.7198198 1.7366287 1.7756534 1.8704238 1.8933290 1.9553110 1.9718565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.42222 2090 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142203 -6.5142181 -6.5141924 -6.5141902 -6.5119814 -6.5119775 -6.5116672 -6.5116633 -6.5045740 -6.5045458 -6.5045156 -6.5044810 -5.7618626 -5.7618620 -3.3048508 -3.3048494 -3.2771363 -3.2771355 -3.2564271 -3.2564256 -1.5117782 -1.5114596 -1.5108834 -1.5105307 -1.5077522 -1.5076579 -1.5047595 -1.5046575 -1.5043418 -1.5042214 -1.5022982 -1.5019619 -1.5015402 -1.5014470 -1.4995874 -1.4994765 -1.4987165 -1.4985154 -1.4969099 -1.4967916 -0.1084481 -0.0608769 0.0257578 0.0374342 0.2178303 0.2592500 0.2980621 0.3278867 0.3842781 0.4257400 0.4374938 0.4565529 0.4734473 0.4791153 0.4927166 0.5021324 0.5482561 0.5520967 0.6559474 0.6613907 0.6912016 0.7258091 0.7476573 0.7980645 0.8541128 0.8841086 0.9557086 1.0167013 1.0301775 1.0933331 1.1193816 1.1442271 1.1674246 1.2477620 1.2731045 1.3709683 1.4027682 1.4450127 1.4942744 1.5272180 1.5865389 1.6100557 1.6352159 1.7170985 1.7439108 1.7661797 1.8765148 1.9011252 1.9517112 1.9911093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.44444 2091 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142247 -6.5141978 -6.5141949 -6.5119781 -6.5119756 -6.5116689 -6.5116618 -6.5045740 -6.5045436 -6.5045140 -6.5044792 -5.7618607 -5.7618602 -3.3048860 -3.3048842 -3.2771330 -3.2771321 -3.2564235 -3.2564224 -1.5117927 -1.5115070 -1.5107984 -1.5104609 -1.5078509 -1.5077259 -1.5048226 -1.5047507 -1.5044049 -1.5043093 -1.5022503 -1.5019277 -1.5013143 -1.5012277 -1.4994290 -1.4993621 -1.4986724 -1.4984836 -1.4968715 -1.4968031 -0.0943111 -0.0574766 0.0350345 0.0408617 0.2104133 0.2472196 0.2895181 0.3144767 0.3923142 0.4218138 0.4383188 0.4602878 0.4744886 0.4763257 0.4929895 0.5010980 0.5478071 0.5514217 0.6568374 0.6617148 0.6960027 0.7295460 0.7527552 0.7816833 0.8463079 0.8852602 0.9574612 1.0188451 1.0389962 1.0822402 1.1139161 1.1431155 1.1546665 1.2307890 1.2715140 1.3549968 1.4126771 1.4618458 1.5027658 1.5157670 1.5668997 1.6079185 1.6264150 1.7061345 1.7519781 1.7632806 1.8795574 1.9034597 1.9502696 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= 0.29167 0.27273 0.46667 2092 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142294 -6.5142279 -6.5142017 -6.5141970 -6.5119788 -6.5119766 -6.5116695 -6.5116621 -6.5045739 -6.5045439 -6.5045144 -6.5044782 -5.7618593 -5.7618590 -3.3049090 -3.3049081 -3.2771311 -3.2771300 -3.2564216 -3.2564204 -1.5118264 -1.5115972 -1.5107340 -1.5104126 -1.5079207 -1.5077911 -1.5048706 -1.5048098 -1.5044634 -1.5043369 -1.5022420 -1.5019039 -1.5011651 -1.5010800 -1.4993284 -1.4992868 -1.4986492 -1.4984728 -1.4968741 -1.4968224 -0.0813717 -0.0578097 0.0389715 0.0457714 0.2059359 0.2383314 0.2850649 0.3024672 0.3993526 0.4180305 0.4400728 0.4635533 0.4727663 0.4753535 0.4939613 0.4997382 0.5475039 0.5508970 0.6575164 0.6619243 0.7004854 0.7333589 0.7579274 0.7675799 0.8396643 0.8845957 0.9600086 1.0253785 1.0473326 1.0697098 1.1045143 1.1387435 1.1569570 1.2147036 1.2733221 1.3411727 1.4254668 1.4772701 1.4895047 1.5298468 1.5471771 1.5883336 1.6386101 1.6910953 1.7587644 1.7636379 1.8811233 1.9003598 1.9568121 1.9982593 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)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.27273 0.48889 2093 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142296 -6.5142281 -6.5142021 -6.5141973 -6.5119785 -6.5119763 -6.5116683 -6.5116620 -6.5045735 -6.5045431 -6.5045128 -6.5044779 -5.7618585 -5.7618584 -3.3049203 -3.3049198 -3.2771299 -3.2771288 -3.2564203 -3.2564194 -1.5118374 -1.5116184 -1.5106927 -1.5103855 -1.5079126 -1.5078189 -1.5048862 -1.5047933 -1.5044718 -1.5043616 -1.5022223 -1.5018746 -1.5010805 -1.5010015 -1.4992728 -1.4992370 -1.4986243 -1.4984637 -1.4968566 -1.4968321 -0.0704829 -0.0621141 0.0398277 0.0494993 0.2038788 0.2335476 0.2850173 0.2937503 0.4042926 0.4148476 0.4415373 0.4658080 0.4706887 0.4750184 0.4949850 0.4985466 0.5474084 0.5505729 0.6578852 0.6620227 0.7032990 0.7375081 0.7567805 0.7620180 0.8357708 0.8836826 0.9618488 1.0349822 1.0460573 1.0653959 1.0962937 1.1338104 1.1651769 1.2026282 1.2758527 1.3327229 1.4374514 1.4709807 1.4968027 1.5300883 1.5485218 1.5679966 1.6522085 1.6764114 1.7626961 1.7643661 1.8821075 1.8967459 1.9672030 1.9861737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.00000 2094 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140861 -6.5140619 -6.5140537 -6.5120026 -6.5119926 -6.5116769 -6.5116686 -6.5045805 -6.5045725 -6.5045470 -6.5045020 -5.7619281 -5.7619261 -3.3037076 -3.3037041 -3.2772437 -3.2772422 -3.2565241 -3.2565212 -1.5162515 -1.5160250 -1.5103148 -1.5101786 -1.5087030 -1.5082129 -1.5055025 -1.5050886 -1.5036560 -1.5031245 -1.5029788 -1.5023591 -1.5017891 -1.5016820 -1.5014183 -1.5012872 -1.4992404 -1.4988952 -1.4971416 -1.4967055 -0.2730686 -0.1998113 -0.1326107 -0.0839091 0.2309148 0.2875703 0.3418638 0.4108196 0.4604674 0.4901843 0.4930633 0.4987473 0.5092060 0.5162813 0.5208261 0.5326882 0.5415063 0.5538273 0.7245335 0.7399562 0.8119946 0.8222167 0.8925505 0.9104737 0.9702970 1.0044102 1.0106430 1.1102674 1.1510951 1.1782564 1.2582986 1.2896417 1.3226792 1.3525646 1.4475360 1.4475851 1.4728330 1.4927693 1.5376236 1.5671527 1.5734494 1.5832478 1.6227426 1.6480335 1.6562324 1.7242207 1.7374972 1.7455413 1.7852280 1.8157570 1.8198682 1.8478953 1.9043474 1.9205810 1.9280427 1.9486850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 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= 0.29167 0.31818 0.02222 2095 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140869 -6.5140627 -6.5140573 -6.5120014 -6.5119887 -6.5116760 -6.5116683 -6.5045788 -6.5045719 -6.5045460 -6.5045006 -5.7619277 -5.7619258 -3.3037139 -3.3037099 -3.2772429 -3.2772411 -3.2565234 -3.2565206 -1.5162302 -1.5159945 -1.5102654 -1.5101444 -1.5087162 -1.5082463 -1.5055050 -1.5051084 -1.5036365 -1.5030974 -1.5029726 -1.5023314 -1.5017799 -1.5017003 -1.5014214 -1.5013003 -1.4992287 -1.4988878 -1.4971169 -1.4966825 -0.2725506 -0.1993324 -0.1321065 -0.0834492 0.2313842 0.2879878 0.3421492 0.4110227 0.4599005 0.4885105 0.4937587 0.5001702 0.5087548 0.5154736 0.5214955 0.5329975 0.5416804 0.5537220 0.7246351 0.7402266 0.8087653 0.8205909 0.8916504 0.9058662 0.9624775 1.0039548 1.0063691 1.1118408 1.1576734 1.1859302 1.2587580 1.2899841 1.3271669 1.3541187 1.4345733 1.4484203 1.4591911 1.5045992 1.5389271 1.5618096 1.5672935 1.5885393 1.6181404 1.6523528 1.6700764 1.7237840 1.7339305 1.7494906 1.7845772 1.7967089 1.8343913 1.8543294 1.9056965 1.9068199 1.9303426 1.9633736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.04444 2096 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5140873 -6.5140625 -6.5140571 -6.5119996 -6.5119855 -6.5116745 -6.5116673 -6.5045779 -6.5045699 -6.5045435 -6.5045003 -5.7619267 -5.7619247 -3.3037316 -3.3037265 -3.2772410 -3.2772394 -3.2565219 -3.2565191 -1.5161050 -1.5158639 -1.5100781 -1.5100112 -1.5087019 -1.5082693 -1.5054538 -1.5051549 -1.5035763 -1.5030493 -1.5029467 -1.5023056 -1.5018423 -1.5017187 -1.5014393 -1.5013343 -1.4991977 -1.4988675 -1.4970900 -1.4966807 -0.2709974 -0.1978970 -0.1305947 -0.0820712 0.2327891 0.2892340 0.3429910 0.4116237 0.4583127 0.4851652 0.4956013 0.5025855 0.5078047 0.5137035 0.5228893 0.5335930 0.5422706 0.5533803 0.7249239 0.7410248 0.7965739 0.8193272 0.8834839 0.8991075 0.9430154 0.9870719 1.0091946 1.1153657 1.1760577 1.2058788 1.2595714 1.2898981 1.3396731 1.3554138 1.4170773 1.4374835 1.4460020 1.5043136 1.5395588 1.5533167 1.5701789 1.5810915 1.6301072 1.6585563 1.6859625 1.7303769 1.7328868 1.7508385 1.7718725 1.7989669 1.8320779 1.8602202 1.8955882 1.9196697 1.9367540 1.9669181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.06667 2097 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140929 -6.5140681 -6.5140662 -6.5119988 -6.5119885 -6.5116732 -6.5116672 -6.5045783 -6.5045693 -6.5045446 -6.5045002 -5.7619251 -5.7619231 -3.3037605 -3.3037557 -3.2772382 -3.2772366 -3.2565192 -3.2565167 -1.5159722 -1.5157025 -1.5099204 -1.5098423 -1.5088000 -1.5083752 -1.5055045 -1.5052224 -1.5035298 -1.5030192 -1.5029455 -1.5022858 -1.5019262 -1.5018699 -1.5015016 -1.5014059 -1.4991845 -1.4988499 -1.4971047 -1.4966764 -0.2684114 -0.1955091 -0.1280786 -0.0797811 0.2351161 0.2912921 0.3443440 0.4125998 0.4559389 0.4814238 0.4982870 0.5029242 0.5083609 0.5115845 0.5244522 0.5337375 0.5433732 0.5527932 0.7253389 0.7422801 0.7772079 0.8189317 0.8636665 0.8981453 0.9174176 0.9631693 1.0120979 1.1192454 1.2026183 1.2307927 1.2599727 1.2876970 1.3460646 1.3624775 1.3922884 1.4344466 1.4412294 1.4878394 1.5313289 1.5412291 1.5691235 1.5908042 1.6478347 1.6598086 1.6904419 1.7287819 1.7497271 1.7546825 1.7675475 1.8016335 1.8281554 1.8533671 1.8959078 1.9412090 1.9478081 1.9647984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.08889 2098 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140973 -6.5140725 -6.5140703 -6.5119980 -6.5119882 -6.5116727 -6.5116668 -6.5045778 -6.5045673 -6.5045439 -6.5045001 -5.7619228 -5.7619209 -3.3037998 -3.3037955 -3.2772344 -3.2772329 -3.2565159 -3.2565133 -1.5157415 -1.5154877 -1.5095961 -1.5095588 -1.5088908 -1.5084619 -1.5055857 -1.5053113 -1.5034567 -1.5029776 -1.5029160 -1.5022590 -1.5020069 -1.5019321 -1.5015888 -1.5014808 -1.4991665 -1.4988301 -1.4971007 -1.4966748 -0.2647961 -0.1921756 -0.1245630 -0.0765866 0.2383457 0.2941334 0.3461292 0.4139143 0.4529979 0.4776735 0.5005376 0.5015587 0.5093335 0.5107614 0.5259802 0.5328306 0.5447393 0.5520709 0.7257462 0.7437152 0.7546869 0.8159599 0.8420285 0.8879931 0.8996815 0.9358700 1.0147672 1.1227392 1.2299697 1.2436670 1.2677817 1.2856245 1.3403565 1.3624471 1.3824777 1.4246782 1.4610970 1.4695440 1.5173992 1.5318932 1.5607479 1.5987789 1.6548173 1.6713149 1.6900581 1.7237274 1.7542223 1.7612003 1.7795032 1.7986198 1.8389248 1.8541411 1.8953719 1.9401449 1.9759141 1.9820884 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)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.11111 2099 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141032 -6.5140796 -6.5140767 -6.5119963 -6.5119884 -6.5116726 -6.5116659 -6.5045768 -6.5045657 -6.5045429 -6.5045007 -5.7619199 -5.7619181 -3.3038493 -3.3038459 -3.2772295 -3.2772282 -3.2565118 -3.2565095 -1.5154523 -1.5152090 -1.5092671 -1.5092090 -1.5089935 -1.5085748 -1.5056940 -1.5054159 -1.5033716 -1.5029885 -1.5028381 -1.5022460 -1.5021378 -1.5019934 -1.5017034 -1.5015717 -1.4991571 -1.4988038 -1.4970945 -1.4966808 -0.2601574 -0.1879070 -0.1200554 -0.0725014 0.2424454 0.2977129 0.3482205 0.4155202 0.4496183 0.4740666 0.4972639 0.5047120 0.5072377 0.5130087 0.5272882 0.5305823 0.5455293 0.5516743 0.7252151 0.7315809 0.7460574 0.8009883 0.8304047 0.8603621 0.8957541 0.9117246 1.0172555 1.1255123 1.2241030 1.2532844 1.2819386 1.2962946 1.3265949 1.3523915 1.3859326 1.4267986 1.4553896 1.4848638 1.5118709 1.5174820 1.5598544 1.5901943 1.6537434 1.6815097 1.6903929 1.7242999 1.7502530 1.7597436 1.7837031 1.8155662 1.8543640 1.8712434 1.9004213 1.9366245 1.9803462 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 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= 0.29167 0.31818 0.13333 2100 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141078 -6.5140853 -6.5140830 -6.5119940 -6.5119875 -6.5116713 -6.5116662 -6.5045765 -6.5045627 -6.5045416 -6.5045016 -5.7619165 -5.7619149 -3.3039074 -3.3039052 -3.2772239 -3.2772228 -3.2565071 -3.2565046 -1.5150816 -1.5148711 -1.5092115 -1.5088373 -1.5087160 -1.5086521 -1.5058133 -1.5055119 -1.5032763 -1.5030012 -1.5027289 -1.5023100 -1.5021948 -1.5019929 -1.5018128 -1.5016731 -1.4991646 -1.4987596 -1.4970820 -1.4966713 -0.2545031 -0.1827178 -0.1145661 -0.0675440 0.2473693 0.3019677 0.3504321 0.4173641 0.4458197 0.4706605 0.4932996 0.5042820 0.5085676 0.5136369 0.5272305 0.5283803 0.5449771 0.5520688 0.7085323 0.7263032 0.7469764 0.7782973 0.8193830 0.8420512 0.8725980 0.9078123 1.0195328 1.1272294 1.2010362 1.2491497 1.2759274 1.3115322 1.3304685 1.3469255 1.3896729 1.4274811 1.4541818 1.4877407 1.5131440 1.5238915 1.5664566 1.5811061 1.6523155 1.6654784 1.6870117 1.7313251 1.7421201 1.7744573 1.7874565 1.8273313 1.8776488 1.8916807 1.9165072 1.9337329 1.9727689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.15556 2101 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141214 -6.5141194 -6.5140973 -6.5140927 -6.5119938 -6.5119872 -6.5116707 -6.5116654 -6.5045765 -6.5045593 -6.5045396 -6.5045013 -5.7619128 -5.7619112 -3.3039739 -3.3039721 -3.2772177 -3.2772165 -3.2565007 -3.2564991 -1.5147521 -1.5145489 -1.5094091 -1.5089908 -1.5083120 -1.5082744 -1.5059814 -1.5056431 -1.5032209 -1.5030364 -1.5026556 -1.5024569 -1.5022120 -1.5020215 -1.5019130 -1.5018107 -1.4991384 -1.4987273 -1.4970618 -1.4966747 -0.2478438 -0.1766277 -0.1081093 -0.0617401 0.2530502 0.3068096 0.3524948 0.4193971 0.4415079 0.4673772 0.4886088 0.5019731 0.5096283 0.5111429 0.5256770 0.5284613 0.5435840 0.5526382 0.6902031 0.7234854 0.7444204 0.7599014 0.7967503 0.8366698 0.8490215 0.9098194 1.0214044 1.1272852 1.1754047 1.2311593 1.2565255 1.3066974 1.3381145 1.3663301 1.3833920 1.4341965 1.4508209 1.4892880 1.5077200 1.5445910 1.5836336 1.5848003 1.6421355 1.6510394 1.6785634 1.7217340 1.7435013 1.7908290 1.8075963 1.8336409 1.8803003 1.9169847 1.9336775 1.9491870 1.9758132 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.17778 2102 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141317 -6.5141261 -6.5141044 -6.5141000 -6.5119890 -6.5119850 -6.5116688 -6.5116651 -6.5045731 -6.5045554 -6.5045357 -6.5045004 -5.7619085 -5.7619070 -3.3040470 -3.3040448 -3.2772102 -3.2772094 -3.2564944 -3.2564923 -1.5143656 -1.5141970 -1.5095646 -1.5091379 -1.5078363 -1.5077348 -1.5061237 -1.5057479 -1.5032419 -1.5029664 -1.5026850 -1.5025297 -1.5021628 -1.5021406 -1.5018416 -1.5018077 -1.4990891 -1.4986771 -1.4970388 -1.4966548 -0.2401933 -0.1696631 -0.1007027 -0.0551245 0.2593898 0.3121176 0.3540243 0.4215514 0.4364304 0.4638570 0.4829007 0.4995604 0.5007664 0.5124872 0.5256840 0.5280030 0.5422603 0.5526806 0.6759312 0.7144501 0.7367672 0.7502304 0.7762785 0.8179147 0.8467432 0.9124837 1.0224268 1.1245609 1.1504797 1.2075077 1.2325221 1.2999660 1.3342774 1.3681764 1.4011714 1.4064801 1.4797235 1.4900111 1.5068156 1.5560904 1.5970102 1.6095966 1.6218512 1.6420018 1.6847615 1.7112001 1.7477326 1.7935104 1.8361050 1.8387881 1.8737555 1.9249608 1.9656735 1.9720120 1.9853011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.20000 2103 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141416 -6.5141311 -6.5141133 -6.5141079 -6.5119866 -6.5119842 -6.5116683 -6.5116646 -6.5045742 -6.5045502 -6.5045341 -6.5045020 -5.7619040 -5.7619026 -3.3041255 -3.3041239 -3.2772027 -3.2772023 -3.2564873 -3.2564863 -1.5139542 -1.5138041 -1.5097463 -1.5093315 -1.5072803 -1.5071471 -1.5062562 -1.5058655 -1.5033208 -1.5029510 -1.5028054 -1.5025859 -1.5022998 -1.5020366 -1.5019033 -1.5016748 -1.4990755 -1.4986487 -1.4970020 -1.4966988 -0.2315699 -0.1618589 -0.0923721 -0.0477442 0.2662294 0.3177197 0.3544998 0.4234684 0.4302339 0.4590898 0.4760179 0.4904620 0.4973937 0.5117708 0.5233469 0.5284023 0.5415527 0.5521909 0.6658928 0.7008074 0.7280381 0.7399763 0.7628529 0.8025561 0.8507253 0.9150443 1.0217865 1.1170777 1.1286706 1.1847095 1.2061083 1.2886137 1.3344686 1.3615469 1.3791128 1.4058764 1.4908199 1.5098960 1.5171543 1.5584219 1.5917638 1.6134824 1.6334440 1.6479417 1.6965646 1.7154025 1.7563805 1.7934740 1.8300355 1.8425726 1.8991001 1.9233492 1.9661872 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.22222 2104 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141506 -6.5141379 -6.5141249 -6.5141222 -6.5119857 -6.5119820 -6.5116646 -6.5116623 -6.5045719 -6.5045479 -6.5045315 -6.5044988 -5.7618994 -5.7618980 -3.3042077 -3.3042064 -3.2771948 -3.2771944 -3.2564803 -3.2564791 -1.5135079 -1.5134149 -1.5099500 -1.5095503 -1.5068384 -1.5066699 -1.5062698 -1.5059672 -1.5034459 -1.5030738 -1.5029292 -1.5026311 -1.5024385 -1.5019776 -1.5017544 -1.5015126 -1.4990378 -1.4986209 -1.4969639 -1.4966618 -0.2219972 -0.1532613 -0.0831493 -0.0396618 0.2733129 0.3233685 0.3532685 0.4190746 0.4276334 0.4518506 0.4692556 0.4817674 0.4953215 0.5082197 0.5189173 0.5280272 0.5415797 0.5519222 0.6594940 0.6886686 0.7142591 0.7301753 0.7531818 0.7980355 0.8556997 0.9169407 1.0182933 1.1028554 1.1126879 1.1654836 1.1791159 1.2752994 1.3339158 1.3458863 1.3671037 1.3897689 1.4959556 1.5114168 1.5417275 1.5655400 1.5736574 1.6227711 1.6344706 1.6821205 1.7072381 1.7303348 1.7779377 1.7877248 1.8176911 1.8463053 1.9169123 1.9206560 1.9729264 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= 0.29167 0.31818 0.24444 2105 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141602 -6.5141453 -6.5141346 -6.5141299 -6.5119851 -6.5119810 -6.5116669 -6.5116627 -6.5045715 -6.5045476 -6.5045308 -6.5044990 -5.7618946 -5.7618933 -3.3042922 -3.3042908 -3.2771874 -3.2771867 -3.2564736 -3.2564723 -1.5131440 -1.5130446 -1.5101461 -1.5097579 -1.5067659 -1.5064301 -1.5058772 -1.5057820 -1.5036023 -1.5032528 -1.5030892 -1.5027385 -1.5024897 -1.5020042 -1.5015370 -1.5013327 -1.4990038 -1.4985988 -1.4969835 -1.4966534 -0.2115062 -0.1439320 -0.0730765 -0.0309629 0.2801682 0.3286800 0.3496544 0.4061418 0.4292133 0.4438773 0.4634260 0.4748954 0.4935992 0.5018933 0.5131510 0.5256127 0.5421724 0.5526721 0.6558433 0.6796774 0.7013304 0.7173197 0.7486055 0.8006410 0.8609325 0.9174635 1.0109943 1.0856424 1.1013344 1.1491443 1.1531226 1.2633548 1.3106584 1.3446006 1.3575869 1.3763546 1.4900918 1.4981749 1.5499620 1.5546828 1.5982404 1.6228559 1.6607595 1.6994943 1.7206913 1.7562190 1.7727664 1.8110962 1.8152769 1.8505612 1.9102090 1.9166770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.26667 2106 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141668 -6.5141558 -6.5141445 -6.5141369 -6.5119815 -6.5119798 -6.5116662 -6.5116617 -6.5045708 -6.5045449 -6.5045259 -6.5044954 -5.7618898 -5.7618885 -3.3043767 -3.3043754 -3.2771792 -3.2771788 -3.2564662 -3.2564652 -1.5127648 -1.5126257 -1.5103258 -1.5099792 -1.5068904 -1.5065601 -1.5053347 -1.5051915 -1.5037375 -1.5034192 -1.5032636 -1.5028794 -1.5024422 -1.5019775 -1.5012767 -1.5010956 -1.4989409 -1.4985712 -1.4969556 -1.4966275 -0.2001372 -0.1339534 -0.0622110 -0.0217613 0.2858377 0.3328826 0.3434823 0.3903269 0.4269645 0.4402079 0.4576739 0.4694838 0.4917234 0.4941083 0.5067281 0.5213751 0.5431606 0.5543345 0.6540691 0.6730731 0.6925299 0.7049081 0.7470748 0.8065398 0.8659249 0.9156958 1.0003982 1.0684224 1.0937974 1.1296836 1.1340853 1.2529393 1.2839840 1.3302459 1.3530235 1.3751548 1.4751808 1.4842064 1.5304112 1.5562091 1.6220068 1.6418048 1.6792016 1.7150214 1.7271007 1.7632984 1.8008852 1.8067142 1.8383946 1.8649608 1.9030852 1.9155930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.28889 2107 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141771 -6.5141674 -6.5141505 -6.5141498 -6.5119829 -6.5119806 -6.5116679 -6.5116622 -6.5045706 -6.5045432 -6.5045281 -6.5044949 -5.7618851 -5.7618839 -3.3044607 -3.3044592 -3.2771719 -3.2771710 -3.2564596 -3.2564585 -1.5124495 -1.5122975 -1.5105316 -1.5102194 -1.5070706 -1.5067532 -1.5047696 -1.5046294 -1.5038916 -1.5035673 -1.5034381 -1.5031213 -1.5024011 -1.5019623 -1.5010219 -1.5008697 -1.4989250 -1.4985603 -1.4969657 -1.4966948 -0.1879437 -0.1234380 -0.0506292 -0.0122149 0.2882849 0.3317729 0.3387909 0.3748419 0.4183639 0.4422881 0.4525642 0.4648221 0.4830313 0.4921722 0.5009566 0.5160674 0.5443758 0.5562664 0.6534359 0.6679171 0.6870094 0.6975755 0.7463283 0.8140510 0.8701191 0.9106501 0.9885099 1.0530067 1.0855233 1.1136534 1.1194094 1.2387284 1.2632660 1.3075037 1.3506727 1.3791029 1.4549130 1.4755959 1.5078323 1.5616039 1.6248825 1.6626509 1.6957796 1.7151727 1.7429793 1.7792766 1.7971034 1.8423511 1.8503153 1.8815265 1.8993408 1.9356970 1.9954578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 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= 0.29167 0.31818 0.31111 2108 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141855 -6.5141799 -6.5141640 -6.5141591 -6.5119849 -6.5119819 -6.5116670 -6.5116639 -6.5045715 -6.5045429 -6.5045287 -6.5044937 -5.7618804 -5.7618793 -3.3045418 -3.3045397 -3.2771642 -3.2771636 -3.2564534 -3.2564518 -1.5121762 -1.5119566 -1.5107349 -1.5104716 -1.5072508 -1.5069356 -1.5044057 -1.5041784 -1.5039833 -1.5036607 -1.5035499 -1.5033025 -1.5023539 -1.5019526 -1.5007860 -1.5006245 -1.4988845 -1.4985366 -1.4969659 -1.4967252 -0.1749952 -0.1125382 -0.0384340 -0.0025365 0.2842612 0.3230221 0.3386203 0.3627552 0.4071356 0.4453472 0.4490582 0.4605345 0.4731094 0.4913621 0.4968947 0.5105902 0.5456798 0.5579638 0.6533539 0.6642487 0.6825558 0.6973341 0.7455531 0.8222677 0.8728596 0.9018537 0.9773379 1.0406954 1.0707912 1.1057377 1.1099646 1.2164331 1.2494447 1.2892217 1.3409521 1.3868163 1.4340523 1.4722553 1.4863271 1.5684542 1.6225032 1.6605158 1.7011897 1.7269484 1.7582704 1.7807131 1.8224106 1.8439750 1.8852031 1.8986642 1.9023481 1.9632207 1.9931286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.33333 2109 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141880 -6.5141691 -6.5141669 -6.5119841 -6.5119807 -6.5116663 -6.5116623 -6.5045702 -6.5045414 -6.5045261 -6.5044918 -5.7618761 -5.7618751 -3.3046177 -3.3046158 -3.2771571 -3.2771565 -3.2564468 -3.2564451 -1.5119383 -1.5116789 -1.5108702 -1.5106276 -1.5073953 -1.5070900 -1.5043862 -1.5041531 -1.5038580 -1.5037775 -1.5032602 -1.5031536 -1.5022852 -1.5019067 -1.5005172 -1.5003540 -1.4988366 -1.4985204 -1.4969474 -1.4967340 -0.1613874 -0.1014657 -0.0257693 0.0069883 0.2728465 0.3118898 0.3362470 0.3563432 0.3956289 0.4451169 0.4484586 0.4563770 0.4664950 0.4892947 0.4951797 0.5059456 0.5469698 0.5591251 0.6534705 0.6622123 0.6800791 0.7017394 0.7444759 0.8301634 0.8733558 0.8903320 0.9677976 1.0318304 1.0537737 1.0961880 1.1117678 1.1917858 1.2331839 1.2788953 1.3263535 1.3947161 1.4157332 1.4605711 1.4807352 1.5737194 1.6131194 1.6590892 1.6979781 1.7259144 1.7588558 1.8011891 1.8358772 1.8671532 1.8904773 1.9126003 1.9433279 1.9648019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.35556 2110 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142004 -6.5141960 -6.5141765 -6.5141726 -6.5119834 -6.5119797 -6.5116639 -6.5116622 -6.5045701 -6.5045404 -6.5045256 -6.5044886 -5.7618720 -5.7618711 -3.3046880 -3.3046863 -3.2771504 -3.2771501 -3.2564403 -3.2564396 -1.5118070 -1.5114617 -1.5110025 -1.5106845 -1.5074606 -1.5072315 -1.5044846 -1.5042649 -1.5040017 -1.5038748 -1.5027879 -1.5027814 -1.5021992 -1.5018657 -1.5002436 -1.5001290 -1.4987781 -1.4985178 -1.4969668 -1.4967277 -0.1472476 -0.0905159 -0.0128362 0.0159862 0.2575053 0.2975652 0.3302242 0.3533990 0.3867163 0.4422071 0.4474917 0.4523541 0.4666504 0.4864602 0.4943288 0.5030494 0.5481772 0.5596066 0.6537741 0.6614129 0.6800558 0.7087972 0.7431147 0.8353418 0.8706748 0.8796917 0.9597831 1.0259757 1.0385744 1.0903115 1.1157098 1.1681782 1.2140510 1.2724772 1.3103853 1.3942607 1.4054281 1.4461477 1.4883861 1.5696256 1.6075693 1.6573026 1.6923120 1.7280350 1.7400230 1.8247284 1.8394359 1.8897917 1.9021151 1.9392965 1.9659484 1.9804364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.37778 2111 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142028 -6.5141826 -6.5141790 -6.5119845 -6.5119789 -6.5116645 -6.5116626 -6.5045711 -6.5045394 -6.5045247 -6.5044872 -5.7618684 -5.7618675 -3.3047509 -3.3047495 -3.2771449 -3.2771446 -3.2564351 -3.2564345 -1.5117321 -1.5113304 -1.5110639 -1.5106691 -1.5075896 -1.5074262 -1.5046002 -1.5043912 -1.5041586 -1.5039993 -1.5024650 -1.5023764 -1.5020366 -1.5018357 -1.4999986 -1.4998684 -1.4987401 -1.4985279 -1.4969500 -1.4967367 -0.1327518 -0.0801028 0.0000795 0.0240092 0.2417238 0.2814767 0.3206448 0.3474667 0.3842895 0.4380917 0.4443409 0.4525679 0.4699495 0.4837171 0.4931007 0.5020785 0.5492485 0.5593756 0.6543639 0.6612837 0.6821201 0.7175504 0.7417027 0.8322498 0.8682913 0.8726408 0.9531661 1.0193400 1.0302781 1.0871133 1.1195437 1.1475162 1.1956235 1.2637678 1.2961679 1.3866481 1.3956212 1.4454487 1.4996016 1.5535130 1.6115939 1.6491979 1.6918516 1.7168870 1.7361914 1.8149136 1.8602649 1.8922216 1.9283871 1.9716550 1.9771134 1.9902284 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= 0.29167 0.31818 0.40000 2112 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142143 -6.5142069 -6.5141869 -6.5141863 -6.5119828 -6.5119787 -6.5116658 -6.5116620 -6.5045720 -6.5045365 -6.5045237 -6.5044844 -5.7618653 -5.7618645 -3.3048055 -3.3048038 -3.2771399 -3.2771397 -3.2564302 -3.2564291 -1.5117507 -1.5113903 -1.5109523 -1.5106201 -1.5076784 -1.5075497 -1.5046769 -1.5045607 -1.5042655 -1.5040975 -1.5023369 -1.5020954 -1.5017638 -1.5017055 -1.4997551 -1.4996454 -1.4987099 -1.4984698 -1.4969497 -1.4967581 -0.1181454 -0.0707978 0.0125568 0.0306019 0.2275540 0.2654490 0.3091547 0.3365596 0.3880661 0.4333763 0.4428043 0.4548514 0.4731790 0.4813734 0.4921046 0.5020208 0.5501696 0.5585182 0.6552158 0.6614446 0.6858078 0.7272374 0.7407401 0.8198375 0.8654715 0.8714593 0.9483751 1.0103959 1.0307251 1.0832186 1.1205814 1.1338379 1.1802672 1.2505999 1.2849630 1.3778911 1.3852441 1.4553574 1.5121456 1.5343075 1.6135065 1.6417490 1.6882525 1.7048713 1.7416558 1.8009462 1.8735881 1.8917363 1.9484540 1.9750050 1.9976062 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 90 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 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.42222 2113 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142228 -6.5142220 -6.5141930 -6.5141921 -6.5119840 -6.5119793 -6.5116690 -6.5116638 -6.5045727 -6.5045402 -6.5045244 -6.5044843 -5.7618627 -5.7618621 -3.3048509 -3.3048500 -3.2771362 -3.2771357 -3.2564269 -3.2564260 -1.5117866 -1.5114896 -1.5108679 -1.5105454 -1.5077979 -1.5077239 -1.5048047 -1.5046903 -1.5043759 -1.5042705 -1.5022828 -1.5019828 -1.5015186 -1.5015011 -1.4995826 -1.4995314 -1.4986848 -1.4984865 -1.4969457 -1.4968133 -0.1037718 -0.0633595 0.0239399 0.0355169 0.2161137 0.2508619 0.2978994 0.3234133 0.3943216 0.4289376 0.4430607 0.4578726 0.4745386 0.4799772 0.4920923 0.5019663 0.5509037 0.5572391 0.6561564 0.6616995 0.6906715 0.7357477 0.7421129 0.8041697 0.8568826 0.8759639 0.9460213 1.0045315 1.0337684 1.0750450 1.1148705 1.1334565 1.1689411 1.2350774 1.2761750 1.3603262 1.3889250 1.4680755 1.5101299 1.5317833 1.6021340 1.6459236 1.6707001 1.7085751 1.7466229 1.7864204 1.8783585 1.8947317 1.9498460 1.9790557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.44444 2114 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142249 -6.5141961 -6.5141950 -6.5119832 -6.5119775 -6.5116688 -6.5116633 -6.5045728 -6.5045400 -6.5045227 -6.5044830 -5.7618607 -5.7618603 -3.3048854 -3.3048848 -3.2771330 -3.2771325 -3.2564239 -3.2564232 -1.5117984 -1.5115427 -1.5107735 -1.5104733 -1.5078519 -1.5077918 -1.5048630 -1.5047686 -1.5044475 -1.5043493 -1.5022433 -1.5019293 -1.5013031 -1.5012707 -1.4994372 -1.4993924 -1.4986512 -1.4984847 -1.4969262 -1.4968234 -0.0901120 -0.0586890 0.0329238 0.0393125 0.2078218 0.2388409 0.2888748 0.3102499 0.4008148 0.4249283 0.4445878 0.4610106 0.4734647 0.4796989 0.4931892 0.5015436 0.5514549 0.5558523 0.6570286 0.6619447 0.6961526 0.7383705 0.7500844 0.7887845 0.8474254 0.8790993 0.9461593 1.0033167 1.0355454 1.0641261 1.1092139 1.1396500 1.1608760 1.2194985 1.2701894 1.3440179 1.3979877 1.4746613 1.4997319 1.5473339 1.5845299 1.6431794 1.6644269 1.7129434 1.7496582 1.7742831 1.8775790 1.8992242 1.9458466 1.9883207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.31818 0.46667 2115 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142288 -6.5142277 -6.5142027 -6.5141982 -6.5119851 -6.5119777 -6.5116692 -6.5116616 -6.5045722 -6.5045410 -6.5045244 -6.5044836 -5.7618593 -5.7618591 -3.3049091 -3.3049084 -3.2771311 -3.2771304 -3.2564221 -3.2564218 -1.5118229 -1.5116274 -1.5107093 -1.5104260 -1.5079061 -1.5077891 -1.5048948 -1.5048472 -1.5045119 -1.5044120 -1.5022753 -1.5019390 -1.5011749 -1.5011318 -1.4993276 -1.4992772 -1.4986347 -1.4984801 -1.4969255 -1.4968395 -0.0778318 -0.0576357 0.0371441 0.0438696 0.2025401 0.2303112 0.2836501 0.2986996 0.4065325 0.4212478 0.4466644 0.4638049 0.4714312 0.4795272 0.4948102 0.5007148 0.5518187 0.5546912 0.6576861 0.6621229 0.7012943 0.7399851 0.7586226 0.7757350 0.8387065 0.8804135 0.9478560 1.0067060 1.0320492 1.0559784 1.1064423 1.1467824 1.1560274 1.2052495 1.2675662 1.3310041 1.4106207 1.4621292 1.5094298 1.5629468 1.5678173 1.6241538 1.6761979 1.7121413 1.7506314 1.7671570 1.8767168 1.8990116 1.9488354 1.9851768 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)) : 0.050 6889.442 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 = 0.2 K= 0.29167 0.31818 0.48889 2116 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142291 -6.5142279 -6.5142009 -6.5141953 -6.5119793 -6.5119773 -6.5116676 -6.5116614 -6.5045713 -6.5045401 -6.5045175 -6.5044823 -5.7618585 -5.7618584 -3.3049201 -3.3049198 -3.2771295 -3.2771291 -3.2564205 -3.2564203 -1.5118244 -1.5116156 -1.5106623 -1.5103945 -1.5079111 -1.5078144 -1.5049125 -1.5048513 -1.5044473 -1.5043878 -1.5022430 -1.5018943 -1.5010886 -1.5010265 -1.4992584 -1.4992261 -1.4986172 -1.4984483 -1.4968708 -1.4968076 -0.0678454 -0.0605874 0.0381841 0.0473129 0.1999665 0.2259059 0.2826977 0.2906403 0.4107842 0.4180944 0.4482203 0.4658760 0.4695495 0.4793356 0.4961704 0.4998212 0.5520126 0.5540320 0.6580423 0.6622172 0.7045847 0.7419380 0.7627913 0.7685222 0.8331338 0.8806828 0.9494134 1.0138423 1.0232880 1.0527896 1.1061129 1.1470482 1.1593592 1.1949153 1.2672337 1.3234609 1.4250788 1.4453702 1.5251059 1.5474492 1.5843322 1.6039766 1.6892086 1.7048243 1.7513274 1.7644334 1.8768557 1.8963976 1.9577108 1.9738901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.020 615.187 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.00000 2117 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140867 -6.5140617 -6.5140530 -6.5120011 -6.5119951 -6.5116787 -6.5116678 -6.5045792 -6.5045689 -6.5045466 -6.5045074 -5.7619278 -5.7619264 -3.3037072 -3.3037041 -3.2772442 -3.2772429 -3.2565240 -3.2565212 -1.5162333 -1.5160480 -1.5103062 -1.5102051 -1.5086395 -1.5082693 -1.5054601 -1.5051235 -1.5035641 -1.5031314 -1.5029791 -1.5024459 -1.5017226 -1.5016188 -1.5014308 -1.5013223 -1.4991566 -1.4989263 -1.4971614 -1.4967946 -0.2659297 -0.2094921 -0.1295194 -0.0905307 0.2432621 0.2898881 0.3591769 0.4082929 0.4535132 0.4776320 0.4930659 0.4974053 0.5106322 0.5161006 0.5212685 0.5297755 0.5428245 0.5524897 0.7135767 0.7273557 0.8274909 0.8307786 0.8881482 0.8978856 0.9748079 1.0053598 1.0062652 1.0937340 1.1533088 1.1748630 1.2720655 1.3084346 1.3281011 1.3623721 1.4590439 1.4693519 1.4771148 1.5087424 1.5195657 1.5687862 1.5857464 1.5966970 1.6120369 1.6518058 1.6540966 1.7030763 1.7231092 1.7255552 1.7793493 1.7899962 1.7991954 1.8390850 1.9139601 1.9230368 1.9381667 1.9530587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.02222 2118 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141000 -6.5140879 -6.5140628 -6.5140573 -6.5120011 -6.5119959 -6.5116786 -6.5116678 -6.5045790 -6.5045686 -6.5045467 -6.5045073 -5.7619275 -5.7619261 -3.3037135 -3.3037100 -3.2772436 -3.2772424 -3.2565235 -3.2565207 -1.5162128 -1.5160222 -1.5102617 -1.5101961 -1.5086704 -1.5083116 -1.5054728 -1.5051453 -1.5035536 -1.5031228 -1.5029779 -1.5024422 -1.5017327 -1.5016378 -1.5014439 -1.5013386 -1.4991527 -1.4989243 -1.4971621 -1.4967945 -0.2654140 -0.2090046 -0.1290212 -0.0900658 0.2437140 0.2902983 0.3594571 0.4084876 0.4530588 0.4766950 0.4936664 0.4982662 0.5100519 0.5152693 0.5219499 0.5302175 0.5428973 0.5523795 0.7136686 0.7275956 0.8212270 0.8320262 0.8859799 0.8946549 0.9671466 0.9996171 1.0070302 1.0950285 1.1602645 1.1826726 1.2736328 1.3080319 1.3325012 1.3646849 1.4473825 1.4614572 1.4718465 1.5154471 1.5217181 1.5694197 1.5751730 1.5949561 1.6113308 1.6560599 1.6656508 1.7051989 1.7211702 1.7317956 1.7647861 1.7941044 1.8079016 1.8479742 1.9074478 1.9179844 1.9307162 1.9663370 1.9961439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.04444 2119 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140987 -6.5140911 -6.5140629 -6.5140590 -6.5120001 -6.5119917 -6.5116758 -6.5116679 -6.5045788 -6.5045702 -6.5045442 -6.5045062 -5.7619265 -5.7619250 -3.3037313 -3.3037272 -3.2772413 -3.2772406 -3.2565219 -3.2565192 -1.5160985 -1.5159298 -1.5101157 -1.5100469 -1.5086818 -1.5083397 -1.5054389 -1.5051740 -1.5035327 -1.5030815 -1.5029649 -1.5024146 -1.5017749 -1.5017261 -1.5014717 -1.5013830 -1.4991541 -1.4988985 -1.4971440 -1.4967629 -0.2638677 -0.2075434 -0.1275279 -0.0886725 0.2450656 0.2915230 0.3602810 0.4090605 0.4517621 0.4743177 0.4953790 0.5003604 0.5085600 0.5134250 0.5233852 0.5312163 0.5431438 0.5520307 0.7139352 0.7283068 0.8065098 0.8327333 0.8733836 0.8927116 0.9479844 0.9823915 1.0097730 1.0981377 1.1792952 1.2032701 1.2767943 1.3054810 1.3448262 1.3702287 1.4277446 1.4408070 1.4667273 1.5110974 1.5206723 1.5648215 1.5671137 1.5850183 1.6265901 1.6589191 1.6811342 1.7123010 1.7242070 1.7398464 1.7567992 1.7980865 1.8179030 1.8573993 1.9034525 1.9077751 1.9337143 1.9604343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.06667 2120 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140908 -6.5140673 -6.5140626 -6.5119986 -6.5119890 -6.5116748 -6.5116668 -6.5045775 -6.5045692 -6.5045419 -6.5045062 -5.7619249 -5.7619233 -3.3037602 -3.3037556 -3.2772385 -3.2772376 -3.2565194 -3.2565166 -1.5159439 -1.5157257 -1.5099140 -1.5098382 -1.5087149 -1.5084179 -1.5054663 -1.5052468 -1.5034921 -1.5030304 -1.5029455 -1.5023948 -1.5018245 -1.5017976 -1.5015240 -1.5014522 -1.4991231 -1.4988828 -1.4971020 -1.4967599 -0.2612929 -0.2051121 -0.1250421 -0.0863556 0.2473031 0.2935439 0.3615927 0.4099882 0.4497719 0.4712274 0.4980023 0.5024074 0.5070345 0.5112119 0.5249758 0.5320322 0.5436647 0.5513694 0.7143342 0.7294373 0.7859700 0.8314899 0.8538887 0.8930553 0.9227434 0.9584041 1.0125271 1.1018258 1.2063591 1.2309395 1.2777918 1.2990789 1.3599018 1.3750546 1.4032431 1.4379106 1.4559157 1.4884491 1.5195789 1.5488031 1.5540047 1.5921938 1.6468971 1.6595261 1.6872194 1.7152602 1.7321621 1.7468857 1.7730033 1.8020818 1.8240586 1.8494801 1.8982591 1.9296868 1.9326166 1.9585087 1.9995582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.08889 2121 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140991 -6.5140724 -6.5140706 -6.5119985 -6.5119911 -6.5116759 -6.5116673 -6.5045785 -6.5045684 -6.5045433 -6.5045080 -5.7619226 -5.7619212 -3.3037995 -3.3037961 -3.2772348 -3.2772338 -3.2565162 -3.2565143 -1.5157274 -1.5155207 -1.5096069 -1.5095804 -1.5088414 -1.5085216 -1.5055421 -1.5053588 -1.5034276 -1.5030113 -1.5029209 -1.5023698 -1.5020065 -1.5018812 -1.5016420 -1.5015399 -1.4991406 -1.4988727 -1.4971182 -1.4967574 -0.2576939 -0.2017177 -0.1215697 -0.0831245 0.2504003 0.2963290 0.3632918 0.4112259 0.4472274 0.4679382 0.5010435 0.5018123 0.5078769 0.5089834 0.5264559 0.5318869 0.5444940 0.5503580 0.7147776 0.7308485 0.7624743 0.8184978 0.8421148 0.8897093 0.8987565 0.9313353 1.0151404 1.1053656 1.2349846 1.2587109 1.2718636 1.2935998 1.3590517 1.3760316 1.3947379 1.4411831 1.4548668 1.4649996 1.5108395 1.5369355 1.5452142 1.5859188 1.6559225 1.6751231 1.6884725 1.7174276 1.7404104 1.7513945 1.7818741 1.8168378 1.8303049 1.8478178 1.8967798 1.9281467 1.9634672 1.9688343 1.9889691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.11111 2122 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5141010 -6.5140767 -6.5140756 -6.5119967 -6.5119906 -6.5116750 -6.5116678 -6.5045773 -6.5045661 -6.5045413 -6.5045075 -5.7619197 -5.7619184 -3.3038480 -3.3038457 -3.2772301 -3.2772292 -3.2565111 -3.2565103 -1.5154058 -1.5152503 -1.5092491 -1.5091958 -1.5089340 -1.5086235 -1.5056497 -1.5054412 -1.5033448 -1.5029960 -1.5028392 -1.5023366 -1.5020991 -1.5019515 -1.5016747 -1.5016186 -1.4991259 -1.4988447 -1.4971170 -1.4967580 -0.2530764 -0.1973688 -0.1171183 -0.0789903 0.2543219 0.2998311 0.3652167 0.4127269 0.4442101 0.4647834 0.4985313 0.5047569 0.5065438 0.5106392 0.5275906 0.5302002 0.5453137 0.5491636 0.7150732 0.7314854 0.7394497 0.7939678 0.8386292 0.8662554 0.8911471 0.9085885 1.0176414 1.1084258 1.2384889 1.2663253 1.2823052 1.3002239 1.3412946 1.3764403 1.3994658 1.4296538 1.4496440 1.4776144 1.4981767 1.5338517 1.5452304 1.5711743 1.6558835 1.6797146 1.6941289 1.7235496 1.7467434 1.7531685 1.7736080 1.8290790 1.8542142 1.8623779 1.9024619 1.9252756 1.9670400 1.9937769 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.13333 2123 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5141078 -6.5140872 -6.5140826 -6.5119953 -6.5119904 -6.5116735 -6.5116682 -6.5045771 -6.5045628 -6.5045411 -6.5045083 -5.7619163 -5.7619152 -3.3039064 -3.3039059 -3.2772247 -3.2772235 -3.2565063 -3.2565055 -1.5151254 -1.5149136 -1.5091702 -1.5088699 -1.5087714 -1.5087020 -1.5057783 -1.5055553 -1.5032652 -1.5030202 -1.5027432 -1.5023475 -1.5021886 -1.5019985 -1.5018624 -1.5017348 -1.4991053 -1.4988073 -1.4971059 -1.4967543 -0.2474488 -0.1920794 -0.1116994 -0.0739714 0.2590110 0.3039792 0.3671177 0.4144327 0.4406988 0.4619876 0.4948026 0.5035742 0.5089097 0.5125438 0.5267100 0.5283101 0.5450568 0.5485827 0.7133193 0.7166215 0.7346445 0.7690639 0.8243753 0.8511128 0.8698799 0.9051386 1.0199878 1.1107257 1.2153188 1.2574923 1.2828213 1.3247420 1.3327743 1.3739835 1.4021270 1.4237193 1.4356788 1.4872611 1.5081684 1.5347697 1.5560115 1.5632513 1.6545263 1.6662837 1.6900557 1.7308405 1.7361159 1.7584772 1.7879696 1.8324241 1.8723277 1.8899192 1.9186987 1.9251334 1.9701331 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)) : 0.030 4044.382 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= 0.29167 0.36364 0.15556 2124 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141193 -6.5140953 -6.5140931 -6.5119934 -6.5119890 -6.5116725 -6.5116675 -6.5045747 -6.5045578 -6.5045393 -6.5045077 -5.7619125 -5.7619114 -3.3039732 -3.3039722 -3.2772182 -3.2772170 -3.2565000 -3.2564996 -1.5147613 -1.5146069 -1.5093481 -1.5090121 -1.5083373 -1.5082995 -1.5059563 -1.5056714 -1.5032163 -1.5030063 -1.5026230 -1.5024371 -1.5022271 -1.5020812 -1.5019110 -1.5018270 -1.4990687 -1.4987720 -1.4970864 -1.4967472 -0.2408223 -0.1858672 -0.1053277 -0.0680916 0.2643888 0.3086753 0.3686374 0.4162998 0.4366089 0.4596966 0.4904511 0.5010023 0.5109960 0.5121191 0.5238853 0.5278820 0.5435245 0.5486885 0.6955074 0.7134324 0.7331795 0.7492084 0.7998249 0.8341150 0.8596523 0.9073788 1.0219987 1.1117873 1.1887720 1.2352826 1.2695866 1.3141448 1.3605747 1.3665314 1.3991584 1.4116040 1.4475398 1.4832301 1.5240420 1.5398344 1.5713936 1.5813274 1.6424277 1.6533611 1.6842295 1.7166559 1.7359042 1.7611976 1.8186634 1.8345368 1.8687887 1.9144911 1.9368824 1.9546659 1.9835497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.17778 2125 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141294 -6.5141261 -6.5141001 -6.5140988 -6.5119867 -6.5119863 -6.5116684 -6.5116663 -6.5045682 -6.5045534 -6.5045372 -6.5045081 -5.7619083 -5.7619072 -3.3040461 -3.3040453 -3.2772103 -3.2772097 -3.2564937 -3.2564932 -1.5143517 -1.5141921 -1.5094864 -1.5091482 -1.5078139 -1.5077316 -1.5060675 -1.5057949 -1.5032180 -1.5029730 -1.5026428 -1.5025157 -1.5022040 -1.5021610 -1.5018865 -1.5018119 -1.4990408 -1.4987366 -1.4969847 -1.4967022 -0.2332115 -0.1787562 -0.0980225 -0.0613835 0.2703322 0.3137785 0.3692866 0.4181614 0.4318736 0.4578857 0.4852587 0.4980591 0.5034552 0.5140897 0.5234885 0.5269371 0.5419146 0.5484508 0.6803649 0.7066468 0.7258682 0.7404726 0.7769076 0.8105882 0.8615933 0.9104778 1.0232686 1.1107234 1.1628843 1.2097998 1.2478037 1.2980068 1.3595011 1.3698842 1.3837876 1.4084798 1.4770399 1.4882301 1.5318175 1.5444365 1.5956817 1.6079982 1.6229109 1.6406943 1.6887595 1.7034169 1.7401964 1.7629495 1.8218025 1.8416893 1.8815461 1.9262140 1.9682448 1.9894353 1.9972140 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)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.20000 2126 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141402 -6.5141317 -6.5141126 -6.5141073 -6.5119866 -6.5119846 -6.5116656 -6.5116619 -6.5045681 -6.5045483 -6.5045343 -6.5045068 -5.7619039 -5.7619027 -3.3041252 -3.3041239 -3.2772028 -3.2772020 -3.2564871 -3.2564866 -1.5139124 -1.5138078 -1.5096846 -1.5093753 -1.5072820 -1.5071664 -1.5062014 -1.5058883 -1.5033025 -1.5029816 -1.5027715 -1.5025516 -1.5023149 -1.5020643 -1.5018798 -1.5016892 -1.4990047 -1.4986769 -1.4969570 -1.4967163 -0.2246353 -0.1707786 -0.0898120 -0.0538915 0.2766532 0.3190800 0.3684672 0.4186925 0.4273908 0.4561957 0.4787238 0.4910170 0.4969845 0.5133871 0.5213629 0.5275911 0.5408448 0.5478513 0.6695158 0.6949145 0.7188778 0.7331138 0.7602650 0.7924674 0.8657000 0.9136594 1.0230541 1.1060856 1.1396055 1.1857997 1.2218042 1.2791233 1.3429817 1.3603100 1.3740709 1.4082063 1.5007944 1.5174320 1.5365126 1.5473496 1.5936570 1.6165191 1.6258156 1.6463937 1.6947923 1.7104215 1.7494026 1.7630918 1.8052322 1.8454384 1.9165058 1.9315084 1.9839996 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.22222 2127 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141508 -6.5141397 -6.5141252 -6.5141228 -6.5119865 -6.5119861 -6.5116663 -6.5116622 -6.5045686 -6.5045472 -6.5045349 -6.5045072 -5.7618993 -5.7618982 -3.3042079 -3.3042068 -3.2771957 -3.2771946 -3.2564807 -3.2564799 -1.5135022 -1.5134416 -1.5099191 -1.5096115 -1.5068461 -1.5067162 -1.5062392 -1.5060091 -1.5034481 -1.5031323 -1.5029325 -1.5026375 -1.5024296 -1.5020323 -1.5017506 -1.5015396 -1.4989795 -1.4986676 -1.4969873 -1.4967407 -0.2151194 -0.1619765 -0.0807302 -0.0456741 0.2830367 0.3242549 0.3655836 0.4130131 0.4272743 0.4535947 0.4708517 0.4809580 0.4942664 0.5088417 0.5180089 0.5277024 0.5404810 0.5478976 0.6624675 0.6842635 0.7094153 0.7227531 0.7497380 0.7846007 0.8703913 0.9163890 1.0202204 1.0963653 1.1208196 1.1653356 1.1946543 1.2606775 1.3130287 1.3542133 1.3640962 1.4072268 1.5157513 1.5289084 1.5465702 1.5582621 1.5820835 1.6106385 1.6331411 1.6780435 1.7028412 1.7290281 1.7573521 1.7738237 1.7930098 1.8486642 1.9327991 1.9389425 1.9909108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.24444 2128 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141604 -6.5141496 -6.5141367 -6.5141316 -6.5119869 -6.5119859 -6.5116659 -6.5116622 -6.5045687 -6.5045439 -6.5045346 -6.5045060 -5.7618945 -5.7618935 -3.3042922 -3.3042914 -3.2771878 -3.2771868 -3.2564737 -3.2564731 -1.5131278 -1.5130555 -1.5101353 -1.5098380 -1.5067502 -1.5064873 -1.5058826 -1.5058219 -1.5036179 -1.5032901 -1.5031096 -1.5027989 -1.5024340 -1.5020243 -1.5015413 -1.5013530 -1.4989451 -1.4986403 -1.4969839 -1.4967723 -0.2046961 -0.1524061 -0.0708229 -0.0368104 0.2889160 0.3287331 0.3602944 0.4019182 0.4296559 0.4485837 0.4641919 0.4724148 0.4921489 0.5019637 0.5130754 0.5253377 0.5408965 0.5495539 0.6583344 0.6767642 0.6980573 0.7112710 0.7441281 0.7851765 0.8750285 0.9180118 1.0137049 1.0818541 1.1081725 1.1474284 1.1686845 1.2449879 1.2835498 1.3299368 1.3675887 1.4076573 1.5109544 1.5167173 1.5386931 1.5815973 1.5927511 1.6077565 1.6597172 1.6959073 1.7097601 1.7491489 1.7598614 1.7892573 1.8110197 1.8525881 1.9307755 1.9334900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.26667 2129 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141599 -6.5141460 -6.5141402 -6.5119863 -6.5119831 -6.5116647 -6.5116633 -6.5045689 -6.5045405 -6.5045342 -6.5045052 -5.7618897 -5.7618887 -3.3043778 -3.3043757 -3.2771797 -3.2771789 -3.2564670 -3.2564661 -1.5127693 -1.5126500 -1.5103142 -1.5100487 -1.5068708 -1.5066299 -1.5053525 -1.5052622 -1.5037671 -1.5034694 -1.5032888 -1.5029842 -1.5023853 -1.5020405 -1.5012950 -1.5011129 -1.4988863 -1.4986350 -1.4969877 -1.4967611 -0.1934084 -0.1421420 -0.0601520 -0.0274073 0.2931813 0.3312789 0.3531573 0.3881926 0.4295883 0.4440107 0.4590519 0.4660212 0.4905613 0.4943093 0.5064639 0.5207815 0.5420118 0.5524110 0.6561665 0.6716080 0.6890592 0.7008091 0.7422441 0.7899521 0.8789962 0.9176313 1.0036796 1.0655142 1.1015459 1.1282607 1.1467071 1.2317648 1.2568039 1.3041461 1.3696697 1.4077241 1.4948961 1.5044724 1.5214101 1.5881061 1.5977687 1.6348621 1.6832663 1.7062522 1.7239622 1.7449883 1.7888966 1.8039027 1.8403690 1.8680563 1.9187364 1.9306574 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.28889 2130 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141774 -6.5141695 -6.5141550 -6.5141511 -6.5119839 -6.5119815 -6.5116631 -6.5116629 -6.5045673 -6.5045358 -6.5045339 -6.5044988 -5.7618849 -5.7618840 -3.3044608 -3.3044599 -3.2771714 -3.2771710 -3.2564592 -3.2564586 -1.5124099 -1.5123042 -1.5104982 -1.5102623 -1.5070427 -1.5068014 -1.5048245 -1.5046662 -1.5039128 -1.5035892 -1.5034396 -1.5031929 -1.5023178 -1.5019901 -1.5010090 -1.5008588 -1.4988573 -1.4985721 -1.4969486 -1.4967522 -0.1813132 -0.1312863 -0.0487997 -0.0176111 0.2936974 0.3290242 0.3469791 0.3744709 0.4227085 0.4452167 0.4536621 0.4619822 0.4860156 0.4896634 0.4999262 0.5150457 0.5435524 0.5556017 0.6551342 0.6675083 0.6831648 0.6951731 0.7420325 0.7967975 0.8815875 0.9141821 0.9919776 1.0505864 1.0971177 1.1083005 1.1300233 1.2145892 1.2386137 1.2798499 1.3663673 1.4078887 1.4720199 1.4979892 1.5043591 1.5942946 1.5989220 1.6445078 1.7017493 1.7189339 1.7394874 1.7640831 1.7937529 1.8362285 1.8581634 1.9022301 1.9078878 1.9341478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.31111 2131 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141812 -6.5141782 -6.5141627 -6.5141586 -6.5119827 -6.5119803 -6.5116629 -6.5116611 -6.5045654 -6.5045339 -6.5045311 -6.5044963 -5.7618802 -5.7618795 -3.3045411 -3.3045397 -3.2771636 -3.2771634 -3.2564524 -3.2564515 -1.5121054 -1.5119465 -1.5106776 -1.5104780 -1.5071959 -1.5069580 -1.5043997 -1.5041821 -1.5039597 -1.5036932 -1.5035040 -1.5033047 -1.5022630 -1.5019505 -1.5007312 -1.5005844 -1.4988140 -1.4985284 -1.4969343 -1.4967308 -0.1684848 -0.1199776 -0.0368770 -0.0076200 0.2877051 0.3202721 0.3435539 0.3638108 0.4127149 0.4481975 0.4495731 0.4585328 0.4780094 0.4889399 0.4951268 0.5092330 0.5452631 0.5585576 0.6546107 0.6643766 0.6793030 0.6957859 0.7423967 0.8047120 0.8820462 0.9068897 0.9807853 1.0389728 1.0801964 1.1012655 1.1189202 1.1909113 1.2276621 1.2609187 1.3557525 1.4080778 1.4504001 1.4800740 1.5052891 1.5882330 1.6078216 1.6416614 1.7072117 1.7320712 1.7579431 1.7827783 1.8200006 1.8398602 1.8975212 1.9038113 1.9165100 1.9604080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.33333 2132 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141935 -6.5141876 -6.5141697 -6.5141666 -6.5119848 -6.5119806 -6.5116641 -6.5116612 -6.5045648 -6.5045345 -6.5045326 -6.5044939 -5.7618759 -5.7618752 -3.3046174 -3.3046165 -3.2771567 -3.2771563 -3.2564463 -3.2564451 -1.5119190 -1.5116889 -1.5108507 -1.5106325 -1.5073534 -1.5071264 -1.5043716 -1.5041908 -1.5038689 -1.5038025 -1.5032373 -1.5031505 -1.5022489 -1.5019196 -1.5004924 -1.5003583 -1.4987774 -1.4984792 -1.4969852 -1.4967418 -0.1550269 -0.1084085 -0.0245397 0.0022966 0.2751191 0.3071242 0.3394076 0.3574529 0.4031312 0.4458150 0.4507122 0.4550634 0.4728586 0.4873604 0.4927927 0.5044546 0.5469863 0.5609645 0.6543110 0.6624838 0.6778281 0.7007224 0.7428529 0.8129110 0.8797455 0.8962188 0.9711975 1.0309801 1.0595483 1.0954650 1.1166937 1.1667256 1.2129342 1.2518588 1.3401024 1.4029386 1.4324170 1.4665439 1.5124869 1.5730299 1.6180157 1.6431691 1.7080087 1.7278814 1.7693426 1.8064258 1.8345397 1.8649233 1.9066421 1.9165142 1.9398252 1.9747558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.35556 2133 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141947 -6.5141729 -6.5141725 -6.5119839 -6.5119777 -6.5116629 -6.5116586 -6.5045636 -6.5045343 -6.5045292 -6.5044911 -5.7618718 -5.7618711 -3.3046876 -3.3046858 -3.2771500 -3.2771497 -3.2564401 -3.2564389 -1.5117521 -1.5114679 -1.5109559 -1.5106743 -1.5074385 -1.5072519 -1.5044718 -1.5042623 -1.5040107 -1.5038630 -1.5027768 -1.5027617 -1.5021701 -1.5018641 -1.5002214 -1.5000879 -1.4987248 -1.4984655 -1.4969565 -1.4967484 -0.1410768 -0.0968470 -0.0120005 0.0117852 0.2591684 0.2911247 0.3322535 0.3521237 0.3968892 0.4430061 0.4495574 0.4527760 0.4726089 0.4849290 0.4918791 0.5016232 0.5486337 0.5626555 0.6543599 0.6615515 0.6787971 0.7082620 0.7432381 0.8201529 0.8741855 0.8847022 0.9629043 1.0251965 1.0418856 1.0885913 1.1191772 1.1453948 1.1953001 1.2488401 1.3227602 1.3899081 1.4157439 1.4647720 1.5226997 1.5532623 1.6277188 1.6495634 1.7001691 1.7298634 1.7603093 1.8272259 1.8404711 1.8986827 1.9102406 1.9342807 1.9669863 1.9733040 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)) : 0.010 11433.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.37778 2134 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142069 -6.5142033 -6.5141817 -6.5141795 -6.5119837 -6.5119780 -6.5116630 -6.5116600 -6.5045651 -6.5045345 -6.5045277 -6.5044900 -5.7618683 -5.7618676 -3.3047507 -3.3047496 -3.2771443 -3.2771438 -3.2564349 -3.2564340 -1.5117128 -1.5113636 -1.5109777 -1.5106710 -1.5075762 -1.5074566 -1.5046024 -1.5044274 -1.5041721 -1.5040161 -1.5024258 -1.5023668 -1.5020297 -1.5018263 -1.4999825 -1.4998294 -1.4986952 -1.4984754 -1.4969443 -1.4967646 -0.1268266 -0.0856721 0.0004392 0.0204043 0.2428558 0.2740746 0.3220558 0.3437025 0.3959331 0.4391883 0.4478291 0.4528011 0.4748467 0.4828108 0.4909866 0.5008405 0.5501453 0.5635518 0.6548254 0.6612304 0.6817027 0.7173889 0.7436207 0.8235884 0.8666713 0.8754623 0.9551805 1.0169460 1.0317657 1.0824671 1.1169707 1.1338656 1.1798044 1.2453779 1.3063756 1.3748461 1.3986533 1.4716230 1.5271206 1.5403307 1.6346458 1.6585401 1.6897361 1.7329747 1.7479852 1.8238179 1.8584810 1.8969213 1.9326711 1.9624664 1.9789580 1.9932527 1.9981885 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)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.40000 2135 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142092 -6.5141878 -6.5141868 -6.5119845 -6.5119786 -6.5116634 -6.5116613 -6.5045685 -6.5045355 -6.5045257 -6.5044891 -5.7618653 -5.7618646 -3.3048061 -3.3048039 -3.2771396 -3.2771390 -3.2564306 -3.2564297 -1.5117178 -1.5114490 -1.5108949 -1.5106080 -1.5076741 -1.5075734 -1.5047057 -1.5046006 -1.5042992 -1.5041534 -1.5023081 -1.5020812 -1.5017809 -1.5017002 -1.4997452 -1.4996448 -1.4986731 -1.4984776 -1.4969293 -1.4967713 -0.1125449 -0.0754121 0.0123486 0.0276793 0.2280563 0.2575643 0.3101837 0.3319382 0.3990422 0.4348798 0.4473903 0.4545910 0.4759947 0.4820013 0.4907067 0.5011420 0.5514852 0.5636736 0.6556104 0.6612772 0.6860593 0.7270967 0.7445188 0.8189587 0.8625982 0.8686047 0.9481062 1.0058675 1.0285887 1.0741938 1.1089959 1.1345096 1.1697909 1.2378370 1.2926063 1.3608513 1.3848834 1.4800511 1.5106041 1.5525534 1.6341220 1.6686511 1.6845702 1.7242767 1.7450453 1.8167636 1.8714689 1.8880633 1.9433998 1.9775169 1.9924527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.42222 2136 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142162 -6.5141931 -6.5141907 -6.5119832 -6.5119785 -6.5116644 -6.5116614 -6.5045680 -6.5045372 -6.5045223 -6.5044879 -5.7618626 -5.7618622 -3.3048506 -3.3048497 -3.2771356 -3.2771354 -3.2564264 -3.2564263 -1.5117532 -1.5115144 -1.5107946 -1.5105325 -1.5077716 -1.5076935 -1.5047867 -1.5047089 -1.5043767 -1.5042767 -1.5022419 -1.5019816 -1.5015062 -1.5014817 -1.4995699 -1.4994873 -1.4986461 -1.4984610 -1.4969150 -1.4967760 -0.0986095 -0.0667846 0.0230846 0.0332814 0.2158851 0.2428651 0.2984920 0.3187009 0.4038283 0.4308802 0.4480959 0.4574140 0.4749171 0.4821467 0.4919077 0.5016071 0.5526211 0.5631582 0.6565022 0.6615149 0.6914481 0.7351318 0.7478028 0.8074880 0.8565004 0.8690126 0.9425601 0.9971424 1.0256953 1.0622347 1.1066481 1.1366117 1.1666552 1.2258868 1.2814207 1.3470030 1.3790148 1.4754206 1.5076350 1.5682862 1.6239228 1.6776625 1.6879175 1.7087774 1.7480058 1.8074235 1.8760715 1.8862380 1.9458291 1.9687712 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.44444 2137 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142250 -6.5141967 -6.5141958 -6.5119835 -6.5119782 -6.5116669 -6.5116614 -6.5045682 -6.5045384 -6.5045231 -6.5044866 -5.7618606 -5.7618603 -3.3048855 -3.3048850 -3.2771329 -3.2771322 -3.2564237 -3.2564236 -1.5117866 -1.5115816 -1.5107269 -1.5104588 -1.5078898 -1.5078010 -1.5048688 -1.5048028 -1.5044717 -1.5043796 -1.5022138 -1.5019439 -1.5012897 -1.5012699 -1.4994268 -1.4993892 -1.4986145 -1.4984595 -1.4969174 -1.4967835 -0.0855517 -0.0606838 0.0315023 0.0375258 0.2068567 0.2310541 0.2887971 0.3057708 0.4087509 0.4273169 0.4496652 0.4605474 0.4730165 0.4819563 0.4941155 0.5017871 0.5535315 0.5622647 0.6573313 0.6618038 0.6973385 0.7388084 0.7556095 0.7943200 0.8475596 0.8730338 0.9393705 0.9925069 1.0202467 1.0499790 1.1090980 1.1393758 1.1679597 1.2118973 1.2722753 1.3335268 1.3817990 1.4575128 1.5200916 1.5849322 1.6085754 1.6761699 1.6961781 1.7017577 1.7498789 1.7963753 1.8723847 1.8930719 1.9444643 1.9656097 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)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.46667 2138 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142301 -6.5142285 -6.5142011 -6.5141967 -6.5119825 -6.5119784 -6.5116653 -6.5116613 -6.5045684 -6.5045384 -6.5045189 -6.5044870 -5.7618592 -5.7618590 -3.3049087 -3.3049086 -3.2771303 -3.2771298 -3.2564219 -3.2564212 -1.5118197 -1.5116343 -1.5106586 -1.5104219 -1.5078999 -1.5078467 -1.5049142 -1.5048674 -1.5044922 -1.5044516 -1.5022142 -1.5019145 -1.5011318 -1.5011170 -1.4993217 -1.4992795 -1.4985952 -1.4984414 -1.4968790 -1.4967935 -0.0740999 -0.0580293 0.0357874 0.0417519 0.2009734 0.2229470 0.2826381 0.2947143 0.4131086 0.4240975 0.4515213 0.4635086 0.4709089 0.4816046 0.4963189 0.5015497 0.5541857 0.5613471 0.6579575 0.6620469 0.7028000 0.7403167 0.7645758 0.7828839 0.8388729 0.8761723 0.9384813 0.9922792 1.0123263 1.0404338 1.1137246 1.1430611 1.1703787 1.1987892 1.2656771 1.3226241 1.3908816 1.4383581 1.5360559 1.5888170 1.6049945 1.6604852 1.7046276 1.7073482 1.7502553 1.7853872 1.8708581 1.8966047 1.9443136 1.9656441 1.9958049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.48889 2139 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142279 -6.5142033 -6.5141967 -6.5119856 -6.5119750 -6.5116673 -6.5116597 -6.5045666 -6.5045392 -6.5045221 -6.5044826 -5.7618584 -5.7618584 -3.3049202 -3.3049201 -3.2771294 -3.2771287 -3.2564202 -3.2564200 -1.5118023 -1.5116884 -1.5106264 -1.5104157 -1.5079194 -1.5078132 -1.5049317 -1.5049169 -1.5045108 -1.5044361 -1.5022411 -1.5019065 -1.5010484 -1.5010386 -1.4992563 -1.4991891 -1.4985827 -1.4984072 -1.4968901 -1.4968390 -0.0652265 -0.0593820 0.0370083 0.0447730 0.1980592 0.2188993 0.2806800 0.2873487 0.4165561 0.4212530 0.4528110 0.4660363 0.4687962 0.4813591 0.4978487 0.5010585 0.5545379 0.5607679 0.6582894 0.6621836 0.7062936 0.7412143 0.7704351 0.7761034 0.8330510 0.8776623 0.9386994 0.9958107 1.0041476 1.0352005 1.1175745 1.1457792 1.1725690 1.1897638 1.2623411 1.3164269 1.4041527 1.4202803 1.5531666 1.5715915 1.6228329 1.6417583 1.7107098 1.7119841 1.7503247 1.7776260 1.8711825 1.8963659 1.9492598 1.9609896 1.9949309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.00000 2140 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140880 -6.5140635 -6.5140581 -6.5120011 -6.5119978 -6.5116742 -6.5116689 -6.5045779 -6.5045692 -6.5045402 -6.5045135 -5.7619275 -5.7619267 -3.3037066 -3.3037045 -3.2772441 -3.2772430 -3.2565228 -3.2565211 -1.5162235 -1.5161035 -1.5103079 -1.5102737 -1.5086175 -1.5083804 -1.5053963 -1.5051621 -1.5035098 -1.5032208 -1.5029195 -1.5025212 -1.5016641 -1.5015510 -1.5014130 -1.5013803 -1.4991230 -1.4989084 -1.4971263 -1.4968490 -0.2579644 -0.2197095 -0.1247626 -0.0976937 0.2555104 0.2887685 0.3768431 0.4088767 0.4454043 0.4633946 0.4932835 0.4962086 0.5119599 0.5156797 0.5219657 0.5273050 0.5445713 0.5511583 0.7065227 0.7168503 0.8402588 0.8419268 0.8825105 0.8854175 0.9797610 1.0012984 1.0112013 1.0745973 1.1559613 1.1707802 1.2816708 1.3108252 1.3458571 1.3817870 1.4687906 1.4750500 1.4802537 1.5011891 1.5310619 1.5725808 1.5935900 1.5982411 1.6209323 1.6510599 1.6517344 1.6916376 1.7092727 1.7121206 1.7561157 1.7652892 1.7859450 1.8249454 1.9213439 1.9382118 1.9576322 1.9606033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.02222 2141 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140889 -6.5140634 -6.5140579 -6.5120008 -6.5119973 -6.5116760 -6.5116691 -6.5045781 -6.5045704 -6.5045415 -6.5045139 -5.7619273 -5.7619263 -3.3037131 -3.3037104 -3.2772437 -3.2772425 -3.2565236 -3.2565206 -1.5161763 -1.5160641 -1.5102594 -1.5102048 -1.5086185 -1.5083745 -1.5054197 -1.5051877 -1.5035038 -1.5032100 -1.5029225 -1.5025147 -1.5016751 -1.5016346 -1.5014677 -1.5013969 -1.4991264 -1.4989275 -1.4971305 -1.4968481 -0.2574515 -0.2192148 -0.1242704 -0.0972235 0.2559457 0.2891737 0.3771374 0.4090676 0.4450526 0.4627232 0.4938260 0.4968512 0.5112951 0.5148551 0.5226321 0.5278179 0.5445983 0.5510663 0.7066172 0.7170529 0.8322302 0.8446925 0.8770555 0.8856689 0.9723749 0.9946292 1.0125725 1.0757019 1.1631957 1.1785749 1.2842064 1.3123976 1.3485247 1.3835506 1.4572699 1.4645641 1.4799863 1.5003253 1.5354243 1.5735752 1.5764496 1.6101414 1.6134247 1.6533719 1.6599542 1.6920223 1.7086383 1.7218272 1.7488942 1.7705401 1.7917629 1.8357676 1.9125988 1.9309702 1.9458982 1.9737243 1.9903634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.04444 2142 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140915 -6.5140622 -6.5140588 -6.5120002 -6.5119929 -6.5116760 -6.5116672 -6.5045766 -6.5045692 -6.5045406 -6.5045140 -5.7619263 -5.7619253 -3.3037302 -3.3037281 -3.2772414 -3.2772404 -3.2565217 -3.2565197 -1.5160580 -1.5159127 -1.5101018 -1.5100695 -1.5086439 -1.5084076 -1.5054083 -1.5052147 -1.5034612 -1.5031615 -1.5028858 -1.5024928 -1.5017492 -1.5016905 -1.5015294 -1.5014373 -1.4990948 -1.4989230 -1.4971044 -1.4968475 -0.2559132 -0.2177315 -0.1227946 -0.0958141 0.2572469 0.2903857 0.3779999 0.4096294 0.4440430 0.4608869 0.4954176 0.4985994 0.5095911 0.5129658 0.5240713 0.5290142 0.5446854 0.5507700 0.7068947 0.7176643 0.8165205 0.8451127 0.8628746 0.8864120 0.9536184 0.9771337 1.0151606 1.0784536 1.1827699 1.1992447 1.2898165 1.3135105 1.3576246 1.3889145 1.4360738 1.4439389 1.4766279 1.4964754 1.5254658 1.5560743 1.5779354 1.6004946 1.6274483 1.6541710 1.6765181 1.6940608 1.7078882 1.7361105 1.7561432 1.7751461 1.8053969 1.8566268 1.8976441 1.9185199 1.9342403 1.9707846 1.9926521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.06667 2143 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5140929 -6.5140634 -6.5140621 -6.5119981 -6.5119890 -6.5116748 -6.5116681 -6.5045748 -6.5045690 -6.5045377 -6.5045136 -5.7619247 -5.7619236 -3.3037597 -3.3037561 -3.2772387 -3.2772376 -3.2565193 -3.2565170 -1.5158967 -1.5157611 -1.5098713 -1.5098502 -1.5086541 -1.5084735 -1.5054288 -1.5052924 -1.5034221 -1.5031101 -1.5028677 -1.5024722 -1.5018159 -1.5017135 -1.5015861 -1.5015049 -1.4990670 -1.4989067 -1.4970748 -1.4968171 -0.2533523 -0.2152633 -0.1203388 -0.0934695 0.2593984 0.2923840 0.3793628 0.4105132 0.4424741 0.4582935 0.4978947 0.5009539 0.5073738 0.5106671 0.5256527 0.5301878 0.5448465 0.5501850 0.7073122 0.7186394 0.7952514 0.8346241 0.8524765 0.8872345 0.9287426 0.9530362 1.0178817 1.0818559 1.2103224 1.2274533 1.2934525 1.3084272 1.3728562 1.3930012 1.4132222 1.4353688 1.4676817 1.4842585 1.5072015 1.5366370 1.5729919 1.5897686 1.6515238 1.6558210 1.6855242 1.6988861 1.7138424 1.7457804 1.7733855 1.7873871 1.8223498 1.8545477 1.9068546 1.9113123 1.9253966 1.9671117 1.9871730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.08889 2144 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140967 -6.5140705 -6.5140678 -6.5119941 -6.5119886 -6.5116732 -6.5116663 -6.5045704 -6.5045662 -6.5045346 -6.5045114 -5.7619222 -5.7619213 -3.3037982 -3.3037958 -3.2772345 -3.2772334 -3.2565142 -3.2565135 -1.5156921 -1.5155491 -1.5095865 -1.5095746 -1.5087647 -1.5085326 -1.5054872 -1.5053698 -1.5033346 -1.5030552 -1.5027984 -1.5024246 -1.5018894 -1.5018246 -1.5015951 -1.5015391 -1.4990316 -1.4988660 -1.4970653 -1.4967983 -0.2497728 -0.2118159 -0.1169085 -0.0901986 0.2623718 0.2951356 0.3810974 0.4116599 0.4404380 0.4553884 0.5009576 0.5023731 0.5061504 0.5082655 0.5270263 0.5306253 0.5451163 0.5492206 0.7078097 0.7199020 0.7710470 0.8105600 0.8515629 0.8859729 0.9030876 0.9262551 1.0205471 1.0852622 1.2398607 1.2577071 1.2872821 1.3012595 1.3767268 1.3873686 1.4094049 1.4446981 1.4565428 1.4616432 1.4937214 1.5244804 1.5616437 1.5775362 1.6572032 1.6713975 1.6900262 1.7086413 1.7245572 1.7512999 1.7795583 1.8095968 1.8374382 1.8464171 1.8994851 1.9290645 1.9436294 1.9575033 1.9886927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.11111 2145 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5141034 -6.5140767 -6.5140747 -6.5119925 -6.5119890 -6.5116695 -6.5116674 -6.5045686 -6.5045628 -6.5045361 -6.5045126 -5.7619194 -5.7619185 -3.3038476 -3.3038461 -3.2772295 -3.2772287 -3.2565102 -3.2565095 -1.5153995 -1.5152761 -1.5092244 -1.5092022 -1.5088780 -1.5086674 -1.5056069 -1.5054585 -1.5032614 -1.5030059 -1.5027360 -1.5023904 -1.5020184 -1.5019115 -1.5017378 -1.5016720 -1.4990269 -1.4988355 -1.4970420 -1.4967702 -0.2451812 -0.2073983 -0.1125129 -0.0860131 0.2661236 0.2985878 0.3829750 0.4129810 0.4379407 0.4526263 0.4998619 0.5044558 0.5058779 0.5085543 0.5278687 0.5296459 0.5454427 0.5478586 0.7082482 0.7211600 0.7464759 0.7842033 0.8480958 0.8707957 0.8880998 0.9048455 1.0231240 1.0883714 1.2495688 1.2764236 1.2843462 1.3037039 1.3583761 1.3909211 1.4137370 1.4360251 1.4402327 1.4688085 1.4892696 1.5254609 1.5468977 1.5711387 1.6587459 1.6742662 1.6883534 1.7218209 1.7338093 1.7543746 1.7825434 1.8148841 1.8448611 1.8709153 1.9016556 1.9312788 1.9592879 1.9801339 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.13333 2146 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5141104 -6.5140863 -6.5140844 -6.5119932 -6.5119888 -6.5116706 -6.5116692 -6.5045700 -6.5045618 -6.5045362 -6.5045149 -5.7619162 -5.7619153 -3.3039069 -3.3039050 -3.2772241 -3.2772239 -3.2565058 -3.2565051 -1.5150954 -1.5149822 -1.5090945 -1.5088394 -1.5087893 -1.5087628 -1.5057491 -1.5056102 -1.5032116 -1.5030011 -1.5026689 -1.5023951 -1.5021886 -1.5020186 -1.5018534 -1.5017723 -1.4990420 -1.4988240 -1.4970521 -1.4967859 -0.2395865 -0.2020220 -0.1071640 -0.0809290 0.2705905 0.3026670 0.3846304 0.4144317 0.4348697 0.4504878 0.4964238 0.5025372 0.5090648 0.5112040 0.5265413 0.5280043 0.5452131 0.5466218 0.7082944 0.7190292 0.7265966 0.7589522 0.8301171 0.8527158 0.8738054 0.9016403 1.0255546 1.0909502 1.2285136 1.2609634 1.2937476 1.3297529 1.3422058 1.3910002 1.4106270 1.4195343 1.4305728 1.4740861 1.5070827 1.5366875 1.5448203 1.5708824 1.6572295 1.6690378 1.6789981 1.7258033 1.7360937 1.7478771 1.8011702 1.8111572 1.8600893 1.8873085 1.9208567 1.9426094 1.9760901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.15556 2147 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141227 -6.5141186 -6.5140929 -6.5140910 -6.5119898 -6.5119878 -6.5116701 -6.5116656 -6.5045686 -6.5045577 -6.5045346 -6.5045132 -5.7619123 -5.7619115 -3.3039726 -3.3039723 -3.2772175 -3.2772173 -3.2565001 -3.2564994 -1.5147020 -1.5145999 -1.5092609 -1.5090276 -1.5083319 -1.5082800 -1.5059059 -1.5057007 -1.5031691 -1.5030181 -1.5025656 -1.5024378 -1.5022102 -1.5021002 -1.5018992 -1.5018380 -1.4990208 -1.4987958 -1.4970176 -1.4967428 -0.2329998 -0.1957038 -0.1008774 -0.0749690 0.2756800 0.3072662 0.3855277 0.4159770 0.4311339 0.4493626 0.4924061 0.4996741 0.5121060 0.5128292 0.5226668 0.5265499 0.5436296 0.5462743 0.7013204 0.7071753 0.7236411 0.7382614 0.8043807 0.8282646 0.8720548 0.9039745 1.0276543 1.0926168 1.2019761 1.2364049 1.2859140 1.3219436 1.3552463 1.3828718 1.3858620 1.4283410 1.4451187 1.4690157 1.5221309 1.5505687 1.5706802 1.5785886 1.6452903 1.6559002 1.6784825 1.7219218 1.7284092 1.7425944 1.8079691 1.8208971 1.8653399 1.9176623 1.9417149 1.9729120 1.9964547 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.40909 0.17778 2148 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141288 -6.5141258 -6.5140990 -6.5140984 -6.5119879 -6.5119865 -6.5116695 -6.5116641 -6.5045668 -6.5045549 -6.5045336 -6.5045127 -5.7619081 -5.7619074 -3.3040459 -3.3040454 -3.2772107 -3.2772104 -3.2564940 -3.2564933 -1.5143256 -1.5142041 -1.5094249 -1.5092000 -1.5077959 -1.5077368 -1.5060187 -1.5058333 -1.5031868 -1.5030107 -1.5025914 -1.5024875 -1.5022280 -1.5021877 -1.5018924 -1.5018213 -1.4989750 -1.4987664 -1.4970077 -1.4967447 -0.2254373 -0.1884652 -0.0936761 -0.0681635 0.2812518 0.3122268 0.3849994 0.4170924 0.4272360 0.4493608 0.4876770 0.4963166 0.5068183 0.5155458 0.5212407 0.5244298 0.5419387 0.5456298 0.6853773 0.7014011 0.7175154 0.7293185 0.7802172 0.8034703 0.8749973 0.9073587 1.0290199 1.0926506 1.1757492 1.2104143 1.2655753 1.2997436 1.3476772 1.3664116 1.3824748 1.4322379 1.4744725 1.4833194 1.5281905 1.5616580 1.5946853 1.6058935 1.6287232 1.6391218 1.6883602 1.7037897 1.7329010 1.7417688 1.7970156 1.8211620 1.8970121 1.9454224 1.9646358 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.40909 0.20000 2149 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141379 -6.5141344 -6.5141110 -6.5141107 -6.5119876 -6.5119842 -6.5116679 -6.5116636 -6.5045664 -6.5045528 -6.5045327 -6.5045120 -5.7619037 -5.7619030 -3.3041250 -3.3041241 -3.2772033 -3.2772030 -3.2564875 -3.2564869 -1.5139205 -1.5138313 -1.5096236 -1.5094032 -1.5072919 -1.5072293 -1.5061620 -1.5059487 -1.5032715 -1.5030883 -1.5027203 -1.5025511 -1.5023596 -1.5021260 -1.5018687 -1.5017204 -1.4989455 -1.4987156 -1.4970013 -1.4967519 -0.2169192 -0.1803355 -0.0855885 -0.0605532 0.2870883 0.3173101 0.3824563 0.4147149 0.4261254 0.4502523 0.4817466 0.4906769 0.4987122 0.5139764 0.5195511 0.5256201 0.5406002 0.5446127 0.6736747 0.6905280 0.7116283 0.7247312 0.7612404 0.7836005 0.8791677 0.9109731 1.0289199 1.0898417 1.1519796 1.1863527 1.2395406 1.2763497 1.3177211 1.3518960 1.3831486 1.4328267 1.5053626 1.5172032 1.5344101 1.5604767 1.6051208 1.6099358 1.6282881 1.6467993 1.6916790 1.7071542 1.7401029 1.7436764 1.7801150 1.8232604 1.9358049 1.9556187 1.9980196 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.22222 2150 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141507 -6.5141405 -6.5141250 -6.5141231 -6.5119889 -6.5119871 -6.5116664 -6.5116633 -6.5045669 -6.5045480 -6.5045327 -6.5045132 -5.7618991 -5.7618984 -3.3042077 -3.3042071 -3.2771958 -3.2771954 -3.2564809 -3.2564802 -1.5134962 -1.5134662 -1.5098780 -1.5096680 -1.5068381 -1.5067622 -1.5062072 -1.5060368 -1.5034272 -1.5032067 -1.5029026 -1.5026735 -1.5023794 -1.5020962 -1.5017294 -1.5015754 -1.4989169 -1.4986874 -1.4969925 -1.4968197 -0.2074725 -0.1713522 -0.0766531 -0.0521930 0.2928266 0.3221322 0.3775846 0.4072710 0.4288790 0.4514915 0.4736625 0.4809005 0.4941064 0.5072798 0.5184259 0.5264729 0.5398527 0.5443380 0.6659522 0.6808746 0.7046738 0.7163372 0.7491571 0.7727791 0.8836431 0.9142953 1.0262468 1.0827583 1.1325248 1.1661155 1.2120015 1.2535755 1.2870211 1.3289912 1.3858192 1.4334167 1.5253685 1.5379218 1.5482054 1.5598402 1.5932917 1.6068812 1.6377671 1.6725550 1.6948036 1.7250852 1.7400232 1.7650861 1.7719277 1.8277989 1.9568983 1.9612683 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.24444 2151 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141570 -6.5141524 -6.5141359 -6.5141355 -6.5119899 -6.5119874 -6.5116662 -6.5116633 -6.5045657 -6.5045469 -6.5045333 -6.5045127 -5.7618944 -5.7618937 -3.3042926 -3.3042915 -3.2771880 -3.2771875 -3.2564742 -3.2564733 -1.5131306 -1.5130467 -1.5100916 -1.5099166 -1.5067173 -1.5065412 -1.5058999 -1.5058555 -1.5035992 -1.5033397 -1.5030716 -1.5028629 -1.5024106 -1.5021033 -1.5015324 -1.5013691 -1.4988766 -1.4986756 -1.4969925 -1.4968252 -0.1971318 -0.1615666 -0.0669202 -0.0431555 0.2978203 0.3260122 0.3704741 0.3967326 0.4326930 0.4518224 0.4641987 0.4711151 0.4912592 0.4999122 0.5146551 0.5243278 0.5401386 0.5461211 0.6613317 0.6744087 0.6953409 0.7058145 0.7430019 0.7710119 0.8877986 0.9166830 1.0199264 1.0710804 1.1190552 1.1492643 1.1854598 1.2331508 1.2573261 1.3030733 1.3884687 1.4328446 1.5238792 1.5280525 1.5472972 1.5755080 1.5984957 1.6130838 1.6606097 1.6858381 1.6991000 1.7315747 1.7616254 1.7689679 1.8057833 1.8351225 1.9486581 1.9597251 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 92 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 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.26667 2152 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141642 -6.5141464 -6.5141449 -6.5119898 -6.5119864 -6.5116658 -6.5116641 -6.5045658 -6.5045446 -6.5045322 -6.5045116 -5.7618896 -5.7618890 -3.3043776 -3.3043767 -3.2771801 -3.2771796 -3.2564673 -3.2564663 -1.5127669 -1.5126858 -1.5103029 -1.5101180 -1.5068413 -1.5066888 -1.5053646 -1.5053092 -1.5037629 -1.5035161 -1.5032509 -1.5030900 -1.5023667 -1.5020777 -1.5012855 -1.5011513 -1.4988455 -1.4986703 -1.4969811 -1.4968360 -0.1859438 -0.1510459 -0.0564579 -0.0335398 0.3008482 0.3276188 0.3619829 0.3843446 0.4347389 0.4488355 0.4589794 0.4623286 0.4891520 0.4932414 0.5081763 0.5194840 0.5415220 0.5494656 0.6587676 0.6701833 0.6869574 0.6966118 0.7411120 0.7743522 0.8909190 0.9172555 1.0100868 1.0567968 1.1120148 1.1321189 1.1621786 1.2153672 1.2307243 1.2769347 1.3884973 1.4297687 1.5045653 1.5222954 1.5364362 1.5726373 1.6136001 1.6265674 1.6874215 1.6990506 1.7131211 1.7346949 1.7702604 1.7995452 1.8390164 1.8576954 1.9334330 1.9547803 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)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.28889 2153 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141767 -6.5141690 -6.5141538 -6.5141517 -6.5119852 -6.5119829 -6.5116633 -6.5116605 -6.5045635 -6.5045406 -6.5045274 -6.5045047 -5.7618848 -5.7618842 -3.3044607 -3.3044599 -3.2771718 -3.2771711 -3.2564595 -3.2564584 -1.5124034 -1.5123226 -1.5104484 -1.5102865 -1.5070153 -1.5068399 -1.5048290 -1.5047115 -1.5038932 -1.5036490 -1.5033924 -1.5031995 -1.5022950 -1.5020250 -1.5009917 -1.5008626 -1.4987579 -1.4985582 -1.4969587 -1.4968135 -0.1739692 -0.1398807 -0.0453574 -0.0234805 0.2997475 0.3246064 0.3542957 0.3721622 0.4297502 0.4479960 0.4542070 0.4585916 0.4872176 0.4878902 0.5007560 0.5132996 0.5435403 0.5533070 0.6572878 0.6667070 0.6814059 0.6920383 0.7415850 0.7802421 0.8921234 0.9149064 0.9985821 1.0430418 1.1090545 1.1123641 1.1434321 1.1944181 1.2139715 1.2525865 1.3827782 1.4241312 1.4856192 1.5064283 1.5341562 1.5712638 1.6102495 1.6378905 1.7022249 1.7238645 1.7329656 1.7527494 1.7815850 1.8204267 1.8687695 1.9011602 1.9209505 1.9472214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.40909 0.31111 2154 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141814 -6.5141782 -6.5141642 -6.5141591 -6.5119859 -6.5119831 -6.5116628 -6.5116594 -6.5045607 -6.5045417 -6.5045256 -6.5045025 -5.7618801 -5.7618796 -3.3045414 -3.3045402 -3.2771637 -3.2771633 -3.2564523 -3.2564520 -1.5120954 -1.5119532 -1.5106707 -1.5105085 -1.5071602 -1.5070251 -1.5043976 -1.5042505 -1.5039248 -1.5037816 -1.5034796 -1.5033245 -1.5022407 -1.5020058 -1.5007109 -1.5005813 -1.4987224 -1.4985425 -1.4969908 -1.4967908 -0.1612890 -0.1281961 -0.0337414 -0.0131607 0.2921945 0.3153566 0.3487586 0.3627216 0.4206860 0.4463897 0.4523926 0.4572016 0.4821588 0.4871572 0.4944960 0.5071206 0.5457863 0.5570221 0.6562164 0.6637609 0.6785494 0.6930003 0.7432678 0.7875369 0.8905264 0.9086855 0.9877361 1.0321464 1.0884653 1.1098864 1.1288873 1.1706335 1.2041105 1.2335313 1.3702798 1.4146320 1.4683837 1.4911601 1.5388885 1.5640688 1.6057963 1.6478991 1.7086639 1.7321495 1.7549376 1.7792647 1.8148783 1.8274018 1.9011999 1.9173217 1.9361878 1.9496818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 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= 0.29167 0.40909 0.33333 2155 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141937 -6.5141872 -6.5141698 -6.5141671 -6.5119839 -6.5119821 -6.5116619 -6.5116596 -6.5045609 -6.5045406 -6.5045235 -6.5044986 -5.7618757 -5.7618753 -3.3046173 -3.3046167 -3.2771563 -3.2771561 -3.2564459 -3.2564454 -1.5118714 -1.5116915 -1.5107977 -1.5106542 -1.5073307 -1.5071585 -1.5043686 -1.5042376 -1.5038987 -1.5038500 -1.5032279 -1.5031485 -1.5021859 -1.5019653 -1.5004370 -1.5003251 -1.4986917 -1.4985197 -1.4969618 -1.4967906 -0.1480158 -0.1161639 -0.0217813 -0.0028300 0.2786570 0.3011688 0.3431290 0.3561629 0.4124710 0.4425603 0.4530995 0.4553132 0.4792995 0.4861879 0.4907876 0.5021919 0.5480449 0.5602942 0.6554428 0.6617463 0.6784006 0.6976977 0.7456406 0.7955477 0.8856746 0.8986971 0.9787287 1.0247544 1.0660732 1.1051388 1.1205853 1.1507066 1.1905111 1.2251177 1.3533387 1.3995814 1.4494336 1.4862540 1.5442249 1.5511453 1.6087360 1.6586430 1.7146989 1.7277719 1.7640917 1.8118456 1.8305184 1.8572649 1.9102381 1.9269040 1.9435132 1.9857513 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.35556 2156 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5141942 -6.5141735 -6.5141727 -6.5119816 -6.5119784 -6.5116606 -6.5116585 -6.5045593 -6.5045393 -6.5045207 -6.5044956 -5.7618717 -5.7618713 -3.3046874 -3.3046864 -3.2771497 -3.2771495 -3.2564400 -3.2564392 -1.5117005 -1.5114870 -1.5108885 -1.5106852 -1.5074204 -1.5072954 -1.5044561 -1.5043336 -1.5040291 -1.5039105 -1.5027708 -1.5027525 -1.5021136 -1.5019093 -1.5001606 -1.5000600 -1.4986505 -1.4985033 -1.4969287 -1.4967594 -0.1343004 -0.1040239 -0.0097109 0.0071792 0.2621561 0.2843177 0.3351219 0.3492748 0.4075914 0.4395879 0.4520346 0.4536667 0.4795464 0.4841246 0.4894850 0.4994781 0.5502022 0.5629375 0.6552077 0.6606578 0.6804879 0.7044831 0.7485028 0.8034567 0.8777614 0.8867637 0.9710275 1.0197967 1.0455621 1.0944808 1.1134090 1.1421690 1.1744272 1.2242344 1.3348319 1.3811608 1.4289247 1.4895828 1.5265227 1.5606350 1.6160894 1.6692554 1.7150772 1.7254609 1.7654168 1.8237678 1.8434567 1.8889307 1.9250593 1.9319859 1.9616918 1.9911264 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) : 0.0 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.37778 2157 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142039 -6.5142011 -6.5141799 -6.5141783 -6.5119839 -6.5119779 -6.5116602 -6.5116573 -6.5045586 -6.5045389 -6.5045198 -6.5044937 -5.7618681 -5.7618677 -3.3047504 -3.3047493 -3.2771439 -3.2771436 -3.2564346 -3.2564340 -1.5116463 -1.5114170 -1.5108957 -1.5106714 -1.5075415 -1.5074499 -1.5045731 -1.5044468 -1.5041676 -1.5040243 -1.5023917 -1.5023525 -1.5019973 -1.5018264 -1.4999277 -1.4997981 -1.4986161 -1.4984976 -1.4969231 -1.4967840 -0.1203544 -0.0921160 0.0021459 0.0164416 0.2453505 0.2668033 0.3244360 0.3395504 0.4068429 0.4368917 0.4510857 0.4528459 0.4797958 0.4834486 0.4889369 0.4990703 0.5521886 0.5648464 0.6555297 0.6603105 0.6841730 0.7122693 0.7518747 0.8097524 0.8678528 0.8757031 0.9633580 1.0145264 1.0288250 1.0799932 1.1063155 1.1432525 1.1621037 1.2246572 1.3169449 1.3624089 1.4092960 1.4901385 1.5130796 1.5742547 1.6249506 1.6774256 1.7077992 1.7290131 1.7632206 1.8207074 1.8572357 1.8919430 1.9488453 1.9536239 1.9845554 1.9866290 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)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.40000 2158 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142107 -6.5141876 -6.5141849 -6.5119846 -6.5119792 -6.5116614 -6.5116582 -6.5045604 -6.5045395 -6.5045188 -6.5044924 -5.7618651 -5.7618646 -3.3048056 -3.3048041 -3.2771393 -3.2771384 -3.2564304 -3.2564295 -1.5116677 -1.5114940 -1.5108104 -1.5106014 -1.5076711 -1.5076110 -1.5047187 -1.5046051 -1.5043013 -1.5041810 -1.5022403 -1.5021107 -1.5017856 -1.5016966 -1.4997016 -1.4996000 -1.4985886 -1.4984978 -1.4969126 -1.4967915 -0.1064762 -0.0809189 0.0133406 0.0244683 0.2299679 0.2501449 0.3121800 0.3272767 0.4090008 0.4340391 0.4508942 0.4538556 0.4779931 0.4837981 0.4902307 0.4998853 0.5539605 0.5659887 0.6562338 0.6604525 0.6890183 0.7200814 0.7559983 0.8115019 0.8595947 0.8668726 0.9552007 1.0050010 1.0186197 1.0631330 1.1050355 1.1423242 1.1601570 1.2227691 1.3012454 1.3455222 1.3922689 1.4739411 1.5191310 1.5893185 1.6333052 1.6775364 1.7056829 1.7305555 1.7591792 1.8159683 1.8676651 1.8855332 1.9515621 1.9686016 1.9886182 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.42222 2159 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142202 -6.5141946 -6.5141917 -6.5119839 -6.5119781 -6.5116617 -6.5116590 -6.5045616 -6.5045389 -6.5045187 -6.5044911 -5.7618626 -5.7618622 -3.3048512 -3.3048499 -3.2771354 -3.2771339 -3.2564266 -3.2564260 -1.5117267 -1.5115875 -1.5107195 -1.5105322 -1.5077858 -1.5077227 -1.5048131 -1.5047502 -1.5044053 -1.5043233 -1.5021892 -1.5019907 -1.5015204 -1.5014703 -1.4995589 -1.4994287 -1.4985835 -1.4984875 -1.4968454 -1.4967848 -0.0930870 -0.0710977 0.0232510 0.0308472 0.2171388 0.2355600 0.2999958 0.3140134 0.4123423 0.4312008 0.4514422 0.4563566 0.4760304 0.4831043 0.4931089 0.5009301 0.5554849 0.5664261 0.6570805 0.6608512 0.6946681 0.7269015 0.7612328 0.8063301 0.8538595 0.8629990 0.9471699 0.9941050 1.0113995 1.0468417 1.1086033 1.1396200 1.1662770 1.2165694 1.2882835 1.3319303 1.3797553 1.4533166 1.5321633 1.6050989 1.6373553 1.6725890 1.7094526 1.7264011 1.7571236 1.8114976 1.8765054 1.8799417 1.9446009 1.9706247 1.9844499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.44444 2160 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142195 -6.5141959 -6.5141926 -6.5119826 -6.5119775 -6.5116595 -6.5116579 -6.5045609 -6.5045383 -6.5045152 -6.5044895 -5.7618604 -5.7618603 -3.3048848 -3.3048842 -3.2771320 -3.2771306 -3.2564234 -3.2564224 -1.5117391 -1.5116045 -1.5106278 -1.5104438 -1.5078079 -1.5077715 -1.5048506 -1.5048037 -1.5044352 -1.5043868 -1.5021562 -1.5019159 -1.5012944 -1.5012519 -1.4994066 -1.4992896 -1.4985611 -1.4984337 -1.4968272 -1.4967737 -0.0807777 -0.0635132 0.0309287 0.0356227 0.2074886 0.2240727 0.2895701 0.3013758 0.4157350 0.4285628 0.4526635 0.4593174 0.4742690 0.4823190 0.4959830 0.5017234 0.5567318 0.5663280 0.6578814 0.6613148 0.7006412 0.7319704 0.7675800 0.7969278 0.8468973 0.8657677 0.9404541 0.9857857 1.0038059 1.0328235 1.1152598 1.1397432 1.1737455 1.2064951 1.2775165 1.3218234 1.3739146 1.4331279 1.5472520 1.6186665 1.6340271 1.6742944 1.7091388 1.7183730 1.7597790 1.8074696 1.8735457 1.8865021 1.9411148 1.9587338 1.9947482 1.9995378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.46667 2161 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142282 -6.5142006 -6.5141955 -6.5119844 -6.5119783 -6.5116617 -6.5116606 -6.5045628 -6.5045415 -6.5045164 -6.5044901 -5.7618591 -5.7618591 -3.3049087 -3.3049082 -3.2771300 -3.2771296 -3.2564219 -3.2564210 -1.5117842 -1.5116766 -1.5106055 -1.5104020 -1.5079034 -1.5078447 -1.5049304 -1.5049012 -1.5045098 -1.5044516 -1.5021785 -1.5019492 -1.5011412 -1.5011014 -1.4993135 -1.4992620 -1.4985573 -1.4984500 -1.4968342 -1.4967851 -0.0703491 -0.0591330 0.0351082 0.0395978 0.2011597 0.2163784 0.2824176 0.2908907 0.4187105 0.4261427 0.4540615 0.4619557 0.4727759 0.4817466 0.4982615 0.5020579 0.5576450 0.5659630 0.6584846 0.6616897 0.7060498 0.7351199 0.7739866 0.7877586 0.8403682 0.8699339 0.9360203 0.9808423 0.9966240 1.0222981 1.1229208 1.1420817 1.1800990 1.1952581 1.2690204 1.3145380 1.3757426 1.4144437 1.5634327 1.6127202 1.6432488 1.6803679 1.6991697 1.7128400 1.7658345 1.8030709 1.8700066 1.8930866 1.9420534 1.9498800 1.9837149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.48889 2162 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142332 -6.5142299 -6.5142038 -6.5141991 -6.5119838 -6.5119788 -6.5116614 -6.5116608 -6.5045634 -6.5045418 -6.5045150 -6.5044898 -5.7618585 -5.7618584 -3.3049210 -3.3049207 -3.2771288 -3.2771285 -3.2564208 -3.2564200 -1.5118355 -1.5117103 -1.5105810 -1.5103918 -1.5079323 -1.5078775 -1.5049612 -1.5049488 -1.5045480 -1.5045093 -1.5021732 -1.5019296 -1.5010351 -1.5010186 -1.4992665 -1.4992316 -1.4985544 -1.4984257 -1.4968350 -1.4967989 -0.0628155 -0.0586936 0.0364928 0.0421520 0.1980402 0.2126300 0.2794285 0.2842685 0.4211822 0.4239414 0.4549894 0.4636026 0.4717953 0.4814614 0.4996587 0.5020050 0.5581470 0.5656568 0.6588085 0.6618992 0.7094621 0.7366076 0.7782328 0.7821782 0.8361964 0.8725411 0.9340245 0.9788697 0.9920012 1.0165335 1.1284053 1.1446046 1.1837950 1.1870968 1.2641420 1.3104264 1.3839155 1.3983002 1.5802279 1.5970774 1.6597539 1.6756087 1.6970344 1.7062727 1.7715179 1.7991515 1.8683096 1.8965493 1.9428475 1.9484063 1.9736772 1.9981372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4743.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1271.127 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.00000 2163 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140893 -6.5140644 -6.5140620 -6.5120013 -6.5119987 -6.5116773 -6.5116735 -6.5045788 -6.5045742 -6.5045325 -6.5045205 -5.7619273 -5.7619269 -3.3037071 -3.3037051 -3.2772443 -3.2772437 -3.2565232 -3.2565218 -1.5162249 -1.5161593 -1.5103190 -1.5102747 -1.5085748 -1.5084444 -1.5053705 -1.5052368 -1.5034930 -1.5033256 -1.5028091 -1.5026401 -1.5016569 -1.5016068 -1.5014909 -1.5014382 -1.4990635 -1.4989824 -1.4971198 -1.4969186 -0.2492403 -0.2299394 -0.1188561 -0.1050169 0.2669031 0.2842325 0.3934467 0.4105863 0.4384104 0.4493971 0.4936997 0.4951777 0.5131400 0.5150330 0.5228293 0.5253806 0.5463910 0.5497274 0.7035310 0.7090360 0.8505650 0.8548123 0.8732711 0.8751466 0.9850331 0.9959673 1.0219993 1.0550846 1.1590901 1.1666173 1.2900126 1.3050208 1.3683262 1.3952066 1.4699965 1.4759762 1.4815147 1.4938081 1.5463186 1.5703308 1.5952138 1.6116816 1.6280648 1.6412286 1.6530472 1.6925132 1.6989558 1.7101056 1.7326247 1.7424631 1.7812346 1.8050121 1.9405688 1.9487193 1.9589361 1.9747309 1.9990744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2951.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1264.114 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.02222 2164 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140918 -6.5140643 -6.5140589 -6.5120001 -6.5119973 -6.5116739 -6.5116715 -6.5045776 -6.5045718 -6.5045308 -6.5045203 -5.7619270 -5.7619266 -3.3037124 -3.3037115 -3.2772438 -3.2772428 -3.2565221 -3.2565215 -1.5161442 -1.5161017 -1.5102533 -1.5102041 -1.5085707 -1.5084371 -1.5053758 -1.5052422 -1.5034615 -1.5033019 -1.5027812 -1.5026065 -1.5016679 -1.5016329 -1.5015117 -1.5014607 -1.4990534 -1.4989735 -1.4970982 -1.4969070 -0.2487307 -0.2294385 -0.1183695 -0.1045412 0.2673243 0.2846389 0.3937832 0.4108461 0.4380464 0.4488147 0.4942202 0.4957243 0.5124264 0.5142264 0.5234736 0.5259554 0.5463884 0.5496637 0.7036420 0.7092076 0.8430099 0.8564313 0.8663810 0.8774758 0.9779363 0.9892241 1.0231322 1.0560934 1.1665326 1.1743370 1.2930681 1.3077401 1.3701314 1.3966819 1.4606301 1.4677047 1.4773771 1.4923757 1.5481454 1.5679346 1.5865798 1.6185666 1.6206063 1.6452665 1.6583565 1.6909392 1.6955761 1.7224380 1.7364915 1.7413718 1.7885252 1.8163628 1.9268065 1.9459741 1.9465530 1.9796549 1.9983531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.04444 2165 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140924 -6.5140625 -6.5140586 -6.5119985 -6.5119970 -6.5116739 -6.5116707 -6.5045757 -6.5045705 -6.5045320 -6.5045189 -5.7619259 -5.7619256 -3.3037297 -3.3037285 -3.2772421 -3.2772410 -3.2565203 -3.2565197 -1.5160267 -1.5159579 -1.5101289 -1.5100567 -1.5085935 -1.5084649 -1.5053790 -1.5052687 -1.5034134 -1.5032534 -1.5027684 -1.5025650 -1.5016937 -1.5016628 -1.5015495 -1.5014948 -1.4990316 -1.4989653 -1.4970857 -1.4968976 -0.2472023 -0.2279372 -0.1169106 -0.1031154 0.2685833 0.2858509 0.3947717 0.4115998 0.4370079 0.4471610 0.4957357 0.4972927 0.5106069 0.5123272 0.5248964 0.5272620 0.5463679 0.5494472 0.7039617 0.7097133 0.8268728 0.8474664 0.8610728 0.8790296 0.9595891 0.9714953 1.0255800 1.0586084 1.1865325 1.1948877 1.2999909 1.3127436 1.3763376 1.4017774 1.4396668 1.4472009 1.4725549 1.4865571 1.5377410 1.5532205 1.5810699 1.6043645 1.6359280 1.6529218 1.6700701 1.6894417 1.6965687 1.7375373 1.7413119 1.7536664 1.8076602 1.8418993 1.9050960 1.9249229 1.9366152 1.9730705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.06667 2166 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140983 -6.5140951 -6.5140641 -6.5140627 -6.5119977 -6.5119918 -6.5116712 -6.5116693 -6.5045714 -6.5045694 -6.5045289 -6.5045185 -5.7619244 -5.7619238 -3.3037586 -3.3037568 -3.2772386 -3.2772378 -3.2565177 -3.2565170 -1.5158681 -1.5158144 -1.5098535 -1.5098461 -1.5086172 -1.5085380 -1.5053937 -1.5053441 -1.5033541 -1.5032054 -1.5027069 -1.5025376 -1.5017683 -1.5016999 -1.5015931 -1.5015231 -1.4989961 -1.4989369 -1.4970384 -1.4968938 -0.2446581 -0.2254384 -0.1144833 -0.1007433 0.2706619 0.2878498 0.3963491 0.4127690 0.4354411 0.4446560 0.4980974 0.4996346 0.5082145 0.5099549 0.5264366 0.5286219 0.5462937 0.5490109 0.7044587 0.7105148 0.8050879 0.8258409 0.8617822 0.8801193 0.9350068 0.9472739 1.0283728 1.0617487 1.2144730 1.2231861 1.3048061 1.3125816 1.3880027 1.4095608 1.4168221 1.4320979 1.4630528 1.4759460 1.5167622 1.5354427 1.5692066 1.5889883 1.6589561 1.6594293 1.6815076 1.6936629 1.7044597 1.7400640 1.7556596 1.7753362 1.8339131 1.8627035 1.8943340 1.9062864 1.9291477 1.9571776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.08889 2167 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140950 -6.5140700 -6.5140644 -6.5119942 -6.5119878 -6.5116701 -6.5116689 -6.5045686 -6.5045659 -6.5045282 -6.5045169 -5.7619220 -5.7619215 -3.3037979 -3.3037957 -3.2772346 -3.2772338 -3.2565142 -3.2565129 -1.5156524 -1.5155656 -1.5095680 -1.5095524 -1.5086870 -1.5085821 -1.5054591 -1.5054170 -1.5032869 -1.5031362 -1.5026635 -1.5025059 -1.5018358 -1.5017882 -1.5016244 -1.5015500 -1.4989708 -1.4989140 -1.4969932 -1.4968544 -0.2411026 -0.2219475 -0.1110937 -0.0974324 0.2735306 0.2906013 0.3983726 0.4142080 0.4335424 0.4416148 0.5010570 0.5021542 0.5058854 0.5074374 0.5276625 0.5294199 0.5461468 0.5482546 0.7050774 0.7115575 0.7803058 0.8004035 0.8620351 0.8795649 0.9089770 0.9207808 1.0311795 1.0649565 1.2446792 1.2538183 1.2996845 1.3060388 1.3937972 1.3994401 1.4158079 1.4325460 1.4521682 1.4640415 1.4966344 1.5224960 1.5520428 1.5788318 1.6625104 1.6732788 1.6851498 1.7068769 1.7195173 1.7428081 1.7699708 1.7943762 1.8512194 1.8616662 1.8944244 1.9206996 1.9327371 1.9448720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.11111 2168 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5141044 -6.5140777 -6.5140713 -6.5119916 -6.5119864 -6.5116702 -6.5116636 -6.5045640 -6.5045630 -6.5045282 -6.5045160 -5.7619192 -5.7619187 -3.3038472 -3.3038462 -3.2772292 -3.2772290 -3.2565094 -3.2565090 -1.5153827 -1.5152820 -1.5092242 -1.5092090 -1.5088296 -1.5087050 -1.5055569 -1.5054928 -1.5032057 -1.5030477 -1.5026153 -1.5024544 -1.5019416 -1.5019056 -1.5017520 -1.5016514 -1.4989282 -1.4988787 -1.4969889 -1.4968038 -0.2365424 -0.2174725 -0.1067515 -0.0931945 0.2771389 0.2940540 0.4005343 0.4157064 0.4314194 0.4385551 0.5012005 0.5036673 0.5056792 0.5070573 0.5281450 0.5290358 0.5458948 0.5471043 0.7057036 0.7126829 0.7549698 0.7740651 0.8567646 0.8698712 0.8898441 0.9002725 1.0338954 1.0679843 1.2588077 1.2728658 1.2955777 1.3051963 1.3772472 1.3993505 1.4175826 1.4185187 1.4490874 1.4662207 1.4924317 1.5172713 1.5400565 1.5741990 1.6641980 1.6738110 1.6834408 1.7160686 1.7303560 1.7487664 1.7846207 1.8077355 1.8411662 1.8682302 1.9098202 1.9358323 1.9542733 1.9611724 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.13333 2169 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5141093 -6.5140840 -6.5140813 -6.5119876 -6.5119855 -6.5116706 -6.5116637 -6.5045643 -6.5045603 -6.5045269 -6.5045159 -5.7619158 -5.7619154 -3.3039059 -3.3039047 -3.2772237 -3.2772230 -3.2565046 -3.2565042 -1.5150776 -1.5149592 -1.5089829 -1.5088473 -1.5087760 -1.5087589 -1.5056929 -1.5056001 -1.5031330 -1.5030204 -1.5025727 -1.5024378 -1.5020863 -1.5019770 -1.5018096 -1.5017684 -1.4989284 -1.4988529 -1.4969568 -1.4967691 -0.2309872 -0.2120246 -0.1014692 -0.0880444 0.2814190 0.2981300 0.4021776 0.4171375 0.4286958 0.4365914 0.4981023 0.5012389 0.5091841 0.5101454 0.5266539 0.5274960 0.5453580 0.5457851 0.7060413 0.7132381 0.7314776 0.7490519 0.8361831 0.8482759 0.8821725 0.8967278 1.0364312 1.0706459 1.2404340 1.2578756 1.3076510 1.3272273 1.3567565 1.3907884 1.4028207 1.4221591 1.4399391 1.4650509 1.5129144 1.5292631 1.5428971 1.5733433 1.6599092 1.6671943 1.6805977 1.7177919 1.7316209 1.7486328 1.7929921 1.8101138 1.8513190 1.8726079 1.9410026 1.9550551 1.9792790 1.9959666 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.15556 2170 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141187 -6.5140919 -6.5140911 -6.5119885 -6.5119874 -6.5116712 -6.5116637 -6.5045641 -6.5045594 -6.5045284 -6.5045175 -5.7619120 -5.7619117 -3.3039725 -3.3039721 -3.2772176 -3.2772168 -3.2564996 -3.2564992 -1.5146956 -1.5146119 -1.5091792 -1.5090589 -1.5083248 -1.5082882 -1.5058447 -1.5057452 -1.5031014 -1.5030503 -1.5025154 -1.5024628 -1.5021928 -1.5021196 -1.5019098 -1.5018560 -1.4989101 -1.4988375 -1.4969779 -1.4967797 -0.2244494 -0.2056185 -0.0952658 -0.0820035 0.2862661 0.3027195 0.4021949 0.4185319 0.4250811 0.4368204 0.4943892 0.4980922 0.5128687 0.5132211 0.5224200 0.5247874 0.5438836 0.5450150 0.7050497 0.7064481 0.7174420 0.7282640 0.8097678 0.8219459 0.8830146 0.8989515 1.0385766 1.0726313 1.2143634 1.2327959 1.3044902 1.3327647 1.3420701 1.3633213 1.4057433 1.4352861 1.4462886 1.4590649 1.5275115 1.5559380 1.5689281 1.5745480 1.6472090 1.6528160 1.6838242 1.7197697 1.7264986 1.7412579 1.7834258 1.8049045 1.8750760 1.9055427 1.9662354 1.9873074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.17778 2171 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141284 -6.5141273 -6.5141020 -6.5141004 -6.5119884 -6.5119864 -6.5116704 -6.5116637 -6.5045624 -6.5045574 -6.5045286 -6.5045160 -5.7619079 -5.7619076 -3.3040459 -3.3040458 -3.2772108 -3.2772101 -3.2564937 -3.2564924 -1.5143202 -1.5142143 -1.5093791 -1.5092697 -1.5077978 -1.5077800 -1.5059895 -1.5058867 -1.5031408 -1.5030491 -1.5025401 -1.5025191 -1.5022398 -1.5022205 -1.5019099 -1.5018435 -1.4988790 -1.4987964 -1.4969746 -1.4967907 -0.2169458 -0.1982737 -0.0881648 -0.0750991 0.2915275 0.3076571 0.3997366 0.4167966 0.4243372 0.4389366 0.4900461 0.4943903 0.5107291 0.5168217 0.5188647 0.5212070 0.5422938 0.5439733 0.6907003 0.6984869 0.7124209 0.7193493 0.7849037 0.7967183 0.8863727 0.9024770 1.0398987 1.0733549 1.1881472 1.2068304 1.2842048 1.3092984 1.3245519 1.3465705 1.4050625 1.4399237 1.4750003 1.4790889 1.5341658 1.5748335 1.5874234 1.6004853 1.6329148 1.6386235 1.6909416 1.7124062 1.7262552 1.7355473 1.7735143 1.7934004 1.9139084 1.9452025 1.9823906 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 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)) : 0.170 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= 0.29167 0.45455 0.20000 2172 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141361 -6.5141109 -6.5141102 -6.5119903 -6.5119866 -6.5116688 -6.5116634 -6.5045623 -6.5045566 -6.5045301 -6.5045167 -5.7619035 -5.7619032 -3.3041250 -3.3041247 -3.2772037 -3.2772029 -3.2564879 -3.2564865 -1.5139233 -1.5138408 -1.5096001 -1.5094819 -1.5072747 -1.5072473 -1.5060982 -1.5060023 -1.5032380 -1.5031205 -1.5026795 -1.5025997 -1.5023777 -1.5022210 -1.5018313 -1.5017620 -1.4988441 -1.4987684 -1.4969836 -1.4968119 -0.2084985 -0.1900169 -0.0801979 -0.0673696 0.2969625 0.3126890 0.3948424 0.4103527 0.4280135 0.4421631 0.4845822 0.4891757 0.5026482 0.5118526 0.5194570 0.5230978 0.5407903 0.5425883 0.6782587 0.6869196 0.7084025 0.7163317 0.7646516 0.7760121 0.8905371 0.9063850 1.0396266 1.0717932 1.1642853 1.1830675 1.2567564 1.2849872 1.2943975 1.3273573 1.4060203 1.4401213 1.5108635 1.5142312 1.5412579 1.5725811 1.5972727 1.6051668 1.6396366 1.6464978 1.6919508 1.7089975 1.7321217 1.7370193 1.7621762 1.7925457 1.9545149 1.9824915 1.9925902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.22222 2173 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141476 -6.5141289 -6.5141236 -6.5119908 -6.5119872 -6.5116691 -6.5116640 -6.5045615 -6.5045555 -6.5045304 -6.5045159 -5.7618989 -5.7618986 -3.3042081 -3.3042077 -3.2771962 -3.2771954 -3.2564812 -3.2564799 -1.5135606 -1.5134734 -1.5098453 -1.5097294 -1.5068288 -1.5068112 -1.5062078 -1.5061120 -1.5033996 -1.5032622 -1.5028777 -1.5027619 -1.5023863 -1.5021985 -1.5017144 -1.5016155 -1.4988197 -1.4987430 -1.4969887 -1.4968207 -0.1991362 -0.1808823 -0.0714067 -0.0588649 0.3021735 0.3174018 0.3878325 0.4018047 0.4328108 0.4459019 0.4769547 0.4807231 0.4957639 0.5037622 0.5199713 0.5244311 0.5397707 0.5417973 0.6698776 0.6776809 0.7028910 0.7101121 0.7513530 0.7632058 0.8948123 0.9101245 1.0366130 1.0666097 1.1447773 1.1636014 1.2279333 1.2599421 1.2637161 1.3028813 1.4080929 1.4404202 1.5352791 1.5410029 1.5546745 1.5709222 1.5819027 1.6078180 1.6497625 1.6657850 1.6910892 1.7159985 1.7394464 1.7509717 1.7669539 1.7984742 1.9777119 1.9877132 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.24444 2174 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141576 -6.5141542 -6.5141396 -6.5141373 -6.5119898 -6.5119877 -6.5116670 -6.5116622 -6.5045618 -6.5045506 -6.5045272 -6.5045152 -5.7618942 -5.7618939 -3.3042927 -3.3042921 -3.2771880 -3.2771873 -3.2564737 -3.2564727 -1.5131450 -1.5130607 -1.5100578 -1.5099657 -1.5067135 -1.5066115 -1.5059063 -1.5058816 -1.5035627 -1.5034105 -1.5030290 -1.5029281 -1.5023242 -1.5021693 -1.5015018 -1.5013964 -1.4987786 -1.4986772 -1.4969605 -1.4968658 -0.1888963 -0.1709149 -0.0618475 -0.0496522 0.3064598 0.3210707 0.3790290 0.3914564 0.4376989 0.4496495 0.4663023 0.4705825 0.4915186 0.4966325 0.5171622 0.5224707 0.5401212 0.5430851 0.6647877 0.6717715 0.6947980 0.7009937 0.7451024 0.7592076 0.8985727 0.9130716 1.0298306 1.0571037 1.1312399 1.1490824 1.2000390 1.2337330 1.2358369 1.2767092 1.4093130 1.4388341 1.5292575 1.5458411 1.5597604 1.5706405 1.5909345 1.6196716 1.6643059 1.6745654 1.6964332 1.7229221 1.7539208 1.7637969 1.8008310 1.8126383 1.9661708 1.9792264 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.26667 2175 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141667 -6.5141638 -6.5141464 -6.5141450 -6.5119891 -6.5119864 -6.5116649 -6.5116619 -6.5045609 -6.5045486 -6.5045246 -6.5045126 -5.7618894 -5.7618891 -3.3043774 -3.3043768 -3.2771798 -3.2771792 -3.2564666 -3.2564655 -1.5127540 -1.5126870 -1.5102536 -1.5101596 -1.5068000 -1.5067344 -1.5053480 -1.5053182 -1.5037256 -1.5035804 -1.5032102 -1.5031061 -1.5022796 -1.5021265 -1.5012493 -1.5011388 -1.4987470 -1.4986586 -1.4969519 -1.4968668 -0.1778297 -0.1601764 -0.0515947 -0.0398220 0.3085225 0.3223464 0.3692441 0.3799315 0.4410863 0.4526170 0.4558508 0.4606928 0.4886075 0.4911236 0.5111615 0.5173497 0.5419719 0.5462144 0.6618182 0.6680262 0.6870802 0.6926847 0.7438545 0.7608749 0.9010149 0.9143432 1.0195980 1.0445592 1.1236985 1.1370368 1.1748599 1.2058935 1.2138586 1.2508726 1.4070539 1.4334853 1.5140638 1.5427083 1.5493262 1.5656148 1.6011387 1.6303207 1.6897245 1.6972666 1.7076717 1.7313289 1.7598723 1.7839299 1.8376607 1.8478336 1.9483898 1.9663549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.28889 2176 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141748 -6.5141693 -6.5141547 -6.5141513 -6.5119849 -6.5119828 -6.5116614 -6.5116587 -6.5045571 -6.5045444 -6.5045218 -6.5045090 -5.7618846 -5.7618843 -3.3044604 -3.3044602 -3.2771712 -3.2771709 -3.2564592 -3.2564586 -1.5123670 -1.5123240 -1.5104163 -1.5103199 -1.5069616 -1.5068724 -1.5048068 -1.5047246 -1.5038376 -1.5037294 -1.5033456 -1.5032371 -1.5022194 -1.5020536 -1.5009618 -1.5008717 -1.4986952 -1.4985860 -1.4969129 -1.4968233 -0.1660025 -0.1487476 -0.0407506 -0.0294979 0.3062021 0.3190410 0.3602861 0.3689531 0.4375305 0.4489942 0.4536058 0.4560845 0.4865432 0.4871539 0.5036407 0.5106957 0.5446136 0.5500477 0.6598005 0.6649345 0.6822397 0.6884645 0.7454806 0.7654946 0.9011202 0.9128161 1.0079994 1.0317981 1.1170173 1.1254723 1.1536419 1.1815574 1.1963536 1.2270499 1.3987598 1.4234312 1.5013808 1.5263112 1.5451530 1.5630308 1.5969576 1.6414167 1.7039079 1.7229333 1.7353580 1.7503813 1.7725508 1.7958117 1.8779055 1.8941222 1.9328787 1.9520458 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)) : 0.080 4324.355 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 = 0.3 K= 0.29167 0.45455 0.31111 2177 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141784 -6.5141608 -6.5141590 -6.5119843 -6.5119826 -6.5116615 -6.5116588 -6.5045571 -6.5045438 -6.5045193 -6.5045064 -5.7618800 -5.7618798 -3.3045408 -3.3045403 -3.2771637 -3.2771634 -3.2564524 -3.2564519 -1.5120446 -1.5119750 -1.5106144 -1.5105329 -1.5071325 -1.5070630 -1.5043513 -1.5042547 -1.5038974 -1.5038253 -1.5034256 -1.5033477 -1.5021740 -1.5020116 -1.5006900 -1.5005951 -1.4986712 -1.4985681 -1.4969090 -1.4968265 -0.1535037 -0.1367398 -0.0294512 -0.0188469 0.2975172 0.3095080 0.3534050 0.3604320 0.4290096 0.4423276 0.4545647 0.4565752 0.4842180 0.4859851 0.4964455 0.5041036 0.5475031 0.5539199 0.6580902 0.6621523 0.6806744 0.6890149 0.7487750 0.7718008 0.8978945 0.9074578 0.9974806 1.0212979 1.0986343 1.1216140 1.1342514 1.1635852 1.1834358 1.2083524 1.3843352 1.4085733 1.4886677 1.5126135 1.5387548 1.5591251 1.5984898 1.6530591 1.7105103 1.7311329 1.7557903 1.7842796 1.8046968 1.8066179 1.9099548 1.9294902 1.9368109 1.9454900 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.33333 2178 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141879 -6.5141869 -6.5141682 -6.5141674 -6.5119830 -6.5119815 -6.5116608 -6.5116580 -6.5045569 -6.5045438 -6.5045172 -6.5045045 -5.7618756 -5.7618755 -3.3046170 -3.3046166 -3.2771564 -3.2771563 -3.2564462 -3.2564454 -1.5117921 -1.5117232 -1.5107543 -1.5106704 -1.5072747 -1.5071827 -1.5043361 -1.5042362 -1.5039073 -1.5038771 -1.5031854 -1.5031622 -1.5021248 -1.5019930 -1.5004096 -1.5003302 -1.4986445 -1.4985480 -1.4969019 -1.4968231 -0.1404570 -0.1243063 -0.0178870 -0.0080990 0.2832851 0.2948725 0.3469194 0.3536687 0.4217189 0.4370169 0.4549287 0.4559138 0.4836498 0.4859570 0.4908035 0.4989354 0.5503648 0.5575074 0.6568255 0.6601621 0.6818971 0.6927719 0.7531730 0.7791205 0.8910235 0.8981701 0.9891738 1.0138945 1.0766142 1.1082245 1.1228689 1.1546101 1.1699313 1.1999176 1.3661652 1.3901156 1.4694956 1.5075423 1.5253883 1.5632410 1.6064049 1.6650328 1.7157945 1.7315852 1.7643634 1.8067141 1.8263100 1.8476885 1.9144362 1.9256004 1.9624574 1.9867501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.35556 2179 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141958 -6.5141753 -6.5141747 -6.5119817 -6.5119801 -6.5116596 -6.5116583 -6.5045571 -6.5045433 -6.5045145 -6.5045006 -5.7618716 -5.7618714 -3.3046875 -3.3046871 -3.2771497 -3.2771496 -3.2564402 -3.2564394 -1.5116552 -1.5115360 -1.5108416 -1.5107458 -1.5073988 -1.5073331 -1.5044541 -1.5043820 -1.5040326 -1.5039615 -1.5027845 -1.5027719 -1.5020663 -1.5019418 -1.5001539 -1.5000785 -1.4986090 -1.4985301 -1.4968621 -1.4968198 -0.1270306 -0.1116595 -0.0063153 0.0024375 0.2663540 0.2776812 0.3385064 0.3458198 0.4175208 0.4336990 0.4538974 0.4545786 0.4842739 0.4860652 0.4874085 0.4963267 0.5530563 0.5606262 0.6563000 0.6591478 0.6850541 0.6983045 0.7583522 0.7868541 0.8812216 0.8863438 0.9823395 1.0086173 1.0550253 1.0866935 1.1168967 1.1525331 1.1577228 1.1998264 1.3466812 1.3701050 1.4477138 1.4932002 1.5244356 1.5725770 1.6170198 1.6767871 1.7187793 1.7288942 1.7701261 1.8117896 1.8499128 1.8751640 1.9310715 1.9333487 1.9712340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.37778 2180 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142072 -6.5142031 -6.5141800 -6.5141776 -6.5119809 -6.5119793 -6.5116601 -6.5116583 -6.5045567 -6.5045434 -6.5045124 -6.5044985 -5.7618680 -5.7618679 -3.3047502 -3.3047498 -3.2771438 -3.2771437 -3.2564350 -3.2564341 -1.5115931 -1.5114690 -1.5108276 -1.5107109 -1.5075316 -1.5074810 -1.5045999 -1.5045123 -1.5041629 -1.5041035 -1.5023748 -1.5023545 -1.5019517 -1.5018582 -1.4999041 -1.4998189 -1.4985842 -1.4985129 -1.4968527 -1.4968165 -0.1134591 -0.0990998 0.0049122 0.0123585 0.2491312 0.2600455 0.3275800 0.3353368 0.4165618 0.4318689 0.4530442 0.4533560 0.4821410 0.4853812 0.4889219 0.4964892 0.5554929 0.5631639 0.6564712 0.6589590 0.6894911 0.7047346 0.7640297 0.7940825 0.8699344 0.8743320 0.9753731 1.0034772 1.0353319 1.0656383 1.1128147 1.1429335 1.1610757 1.2025491 1.3276971 1.3503401 1.4263639 1.4717597 1.5335575 1.5843232 1.6289704 1.6868525 1.7168383 1.7263055 1.7747821 1.8131977 1.8596972 1.8794737 1.9538291 1.9622433 1.9841736 1.9976452 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)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.45455 0.40000 2181 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142136 -6.5142119 -6.5141874 -6.5141854 -6.5119846 -6.5119796 -6.5116607 -6.5116582 -6.5045547 -6.5045442 -6.5045125 -6.5044978 -5.7618651 -5.7618648 -3.3048055 -3.3048045 -3.2771392 -3.2771382 -3.2564305 -3.2564298 -1.5116172 -1.5115457 -1.5107442 -1.5106354 -1.5076946 -1.5076486 -1.5046913 -1.5046275 -1.5043024 -1.5042114 -1.5021849 -1.5020925 -1.5017726 -1.5017508 -1.4996954 -1.4996136 -1.4985681 -1.4985083 -1.4968427 -1.4968064 -0.1000789 -0.0870553 0.0153276 0.0211725 0.2332427 0.2434798 0.3150470 0.3227776 0.4177098 0.4306331 0.4527180 0.4536142 0.4798862 0.4836588 0.4923066 0.4980164 0.5576186 0.5650622 0.6570887 0.6592955 0.6947955 0.7114253 0.7698377 0.7991468 0.8596284 0.8640508 0.9672556 0.9965390 1.0186860 1.0463591 1.1126373 1.1364095 1.1680868 1.2048272 1.3106242 1.3323933 1.4067355 1.4499012 1.5458208 1.5973135 1.6417184 1.6904175 1.7139547 1.7238954 1.7785613 1.8114713 1.8657902 1.8780308 1.9575367 1.9696105 1.9965304 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= 0.29167 0.45455 0.42222 2182 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142182 -6.5141934 -6.5141911 -6.5119856 -6.5119812 -6.5116605 -6.5116574 -6.5045557 -6.5045444 -6.5045120 -6.5044963 -5.7618625 -5.7618623 -3.3048505 -3.3048500 -3.2771351 -3.2771339 -3.2564265 -3.2564262 -1.5116928 -1.5116251 -1.5106664 -1.5105402 -1.5077804 -1.5077429 -1.5047967 -1.5047445 -1.5043963 -1.5043250 -1.5021309 -1.5020447 -1.5015202 -1.5015133 -1.4995040 -1.4994411 -1.4985538 -1.4984984 -1.4968421 -1.4967889 -0.0873623 -0.0761258 0.0243373 0.0283906 0.2198309 0.2291722 0.3024188 0.3095972 0.4196275 0.4294222 0.4531594 0.4553101 0.4780864 0.4822476 0.4954981 0.4997402 0.5593977 0.5663230 0.6579002 0.6599031 0.7006171 0.7178225 0.7752594 0.7997576 0.8524758 0.8575795 0.9581645 0.9870845 1.0059403 1.0295221 1.1164687 1.1347864 1.1753878 1.2043897 1.2964573 1.3179725 1.3899733 1.4290341 1.5597570 1.6105349 1.6548223 1.6831787 1.7165229 1.7192031 1.7816597 1.8082309 1.8726483 1.8779456 1.9535305 1.9637075 1.9795696 1.9969492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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= 0.29167 0.45455 0.44444 2183 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142221 -6.5141960 -6.5141940 -6.5119840 -6.5119793 -6.5116593 -6.5116568 -6.5045564 -6.5045435 -6.5045105 -6.5044948 -5.7618605 -5.7618603 -3.3048849 -3.3048848 -3.2771317 -3.2771307 -3.2564235 -3.2564234 -1.5116947 -1.5116553 -1.5105827 -1.5104615 -1.5078072 -1.5077832 -1.5048653 -1.5048223 -1.5044717 -1.5044168 -1.5021044 -1.5019936 -1.5012899 -1.5012841 -1.4993586 -1.4992965 -1.4985320 -1.4984735 -1.4968238 -1.4967870 -0.0759712 -0.0671191 0.0312125 0.0337832 0.2096421 0.2180720 0.2912893 0.2973476 0.4214998 0.4281415 0.4542904 0.4575584 0.4767372 0.4812471 0.4981487 0.5011536 0.5608031 0.5670225 0.6586891 0.6605511 0.7064876 0.7233619 0.7796782 0.7955574 0.8473524 0.8575119 0.9492232 0.9767174 0.9967803 1.0157828 1.1232699 1.1368962 1.1816455 1.2001005 1.2855008 1.3085813 1.3774855 1.4099272 1.5747413 1.6221397 1.6667832 1.6734868 1.7104580 1.7196743 1.7842647 1.8059218 1.8779423 1.8815590 1.9436566 1.9632964 1.9693875 1.9833403 1.9997451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.45455 0.46667 2184 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142288 -6.5142278 -6.5142007 -6.5141965 -6.5119842 -6.5119819 -6.5116588 -6.5116555 -6.5045554 -6.5045451 -6.5045090 -6.5044944 -5.7618591 -5.7618591 -3.3049090 -3.3049083 -3.2771290 -3.2771286 -3.2564218 -3.2564211 -1.5117730 -1.5117093 -1.5104964 -1.5104078 -1.5078976 -1.5078475 -1.5049272 -1.5049121 -1.5045157 -1.5044799 -1.5021172 -1.5019828 -1.5011412 -1.5011295 -1.4992596 -1.4992096 -1.4985238 -1.4984550 -1.4968220 -1.4968055 -0.0667787 -0.0610053 0.0352180 0.0376345 0.2029649 0.2107504 0.2831666 0.2875397 0.4230635 0.4268670 0.4555524 0.4595590 0.4758312 0.4806263 0.5000902 0.5020534 0.5617994 0.5673075 0.6593008 0.6610707 0.7115966 0.7274687 0.7825961 0.7896669 0.8442616 0.8609159 0.9419763 0.9679444 0.9906394 1.0058976 1.1311100 1.1407201 1.1857795 1.1931408 1.2779167 1.3039083 1.3709804 1.3934106 1.5902761 1.6268500 1.6658603 1.6800547 1.7013796 1.7173496 1.7869122 1.8053101 1.8781187 1.8897701 1.9394965 1.9492729 1.9699597 1.9781343 1.9907304 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.45455 0.48889 2185 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142317 -6.5142294 -6.5142019 -6.5141993 -6.5119828 -6.5119821 -6.5116565 -6.5116554 -6.5045554 -6.5045445 -6.5045046 -6.5044943 -5.7618584 -5.7618584 -3.3049213 -3.3049202 -3.2771279 -3.2771272 -3.2564207 -3.2564201 -1.5118074 -1.5117252 -1.5104547 -1.5103494 -1.5079194 -1.5078608 -1.5049590 -1.5049368 -1.5045427 -1.5045290 -1.5021058 -1.5019937 -1.5010593 -1.5010380 -1.4991643 -1.4991525 -1.4985135 -1.4984640 -1.4968072 -1.4967916 -0.0608103 -0.0586721 0.0367778 0.0397627 0.1997146 0.2072262 0.2791726 0.2817217 0.4243651 0.4256582 0.4563613 0.4607131 0.4753753 0.4803368 0.5011788 0.5024141 0.5623276 0.5673733 0.6596331 0.6613535 0.7147339 0.7296566 0.7838929 0.7857124 0.8430439 0.8637418 0.9379143 0.9628338 0.9875412 1.0006603 1.1368017 1.1439113 1.1864364 1.1883825 1.2741285 1.3020820 1.3713025 1.3810112 1.6056944 1.6194982 1.6712162 1.6809188 1.7002160 1.7108724 1.7890169 1.8054199 1.8772110 1.8961873 1.9395088 1.9416324 1.9600174 1.9855666 1.9864221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.6 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.3 + K-POINTS = 0.5) Maximum WALL clock time: 63.0425999164581 Maximum CPU time: 60.9300000000000