FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251550E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.48889 2507 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142332 -6.5142332 -6.5142015 -6.5142012 -6.5119743 -6.5119741 -6.5116678 -6.5116677 -6.5045793 -6.5045790 -6.5044779 -6.5044771 -5.7618475 -5.7618475 -3.3049114 -3.3049113 -3.2771187 -3.2771187 -3.2564091 -3.2564090 -1.5116368 -1.5116190 -1.5105783 -1.5105732 -1.5078337 -1.5078184 -1.5046625 -1.5046381 -1.5043839 -1.5043617 -1.5021605 -1.5021544 -1.5011214 -1.5011166 -1.4991792 -1.4991725 -1.4986327 -1.4986167 -1.4968111 -1.4967958 -0.0736494 -0.0663866 0.0448545 0.0460689 0.2642119 0.2644318 0.2753386 0.2812320 0.3902341 0.3972106 0.4145240 0.4163538 0.4636477 0.4677929 0.4958419 0.4967002 0.5424056 0.5452146 0.6605862 0.6610395 0.6909235 0.6936625 0.7774769 0.7900285 0.8986090 0.9013972 1.0189092 1.0324704 1.0651713 1.0721702 1.1991211 1.2148775 1.2440784 1.2472620 1.2915943 1.3024565 1.3257021 1.3276652 1.3774304 1.3888321 1.4352419 1.4462001 1.7096213 1.7205503 1.7456491 1.7589441 1.9306558 1.9449166 1.9935534 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.00000 2508 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140857 -6.5140712 -6.5140627 -6.5119950 -6.5119905 -6.5116810 -6.5116769 -6.5045897 -6.5045819 -6.5045379 -6.5044918 -5.7619172 -5.7619149 -3.3036991 -3.3036955 -3.2772340 -3.2772314 -3.2565118 -3.2565109 -1.5163305 -1.5160660 -1.5102787 -1.5101258 -1.5086545 -1.5081165 -1.5055930 -1.5051792 -1.5037627 -1.5035799 -1.5024684 -1.5020644 -1.5020612 -1.5019937 -1.5012521 -1.5010754 -1.4994255 -1.4991677 -1.4967768 -1.4965955 -0.2794265 -0.2073514 -0.0930654 -0.0803277 0.1830463 0.2060204 0.3460563 0.4602467 0.4838294 0.4979955 0.5022122 0.5047561 0.5049324 0.5106024 0.5273665 0.5312615 0.5556908 0.5681939 0.7557675 0.7785358 0.8191799 0.8522358 0.9023091 0.9185773 0.9811570 1.0022507 1.0088904 1.0708546 1.0842932 1.1485537 1.1622648 1.1976785 1.3081136 1.3699174 1.3985197 1.4265439 1.4305692 1.4715279 1.5011750 1.5675922 1.5715412 1.6018142 1.6959435 1.7191428 1.7407667 1.7491105 1.7924442 1.7975309 1.8261484 1.8748768 1.8921840 1.9140787 1.9624361 1.9685622 1.9803133 1.9898489 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 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= 0.37500 0.04545 0.02222 2509 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140857 -6.5140743 -6.5140636 -6.5119954 -6.5119915 -6.5116798 -6.5116774 -6.5045887 -6.5045821 -6.5045391 -6.5044925 -5.7619169 -5.7619146 -3.3037051 -3.3037013 -3.2772334 -3.2772311 -3.2565113 -3.2565105 -1.5163046 -1.5160391 -1.5102486 -1.5101263 -1.5086954 -1.5081393 -1.5055737 -1.5052017 -1.5037522 -1.5035815 -1.5024623 -1.5020865 -1.5020797 -1.5020053 -1.5012775 -1.5011149 -1.4994097 -1.4991670 -1.4968102 -1.4965887 -0.2789087 -0.2068684 -0.0925957 -0.0798631 0.1835696 0.2065130 0.3462973 0.4601380 0.4833646 0.4977059 0.5020007 0.5043790 0.5054193 0.5101530 0.5275244 0.5315381 0.5555553 0.5689482 0.7555543 0.7785374 0.8146546 0.8523200 0.9017316 0.9117770 0.9763400 1.0024724 1.0040772 1.0716403 1.0850523 1.1529579 1.1651885 1.2045768 1.3103158 1.3530968 1.4020747 1.4117513 1.4457839 1.4906977 1.5008266 1.5464547 1.5787752 1.6199199 1.6964678 1.7074387 1.7349431 1.7503620 1.7791015 1.7927746 1.8464858 1.8688315 1.8992681 1.9137468 1.9452704 1.9622663 1.9753474 1.9967473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.04444 2510 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140854 -6.5140727 -6.5140647 -6.5119940 -6.5119848 -6.5116779 -6.5116753 -6.5045849 -6.5045810 -6.5045357 -6.5044911 -5.7619159 -5.7619135 -3.3037221 -3.3037182 -3.2772317 -3.2772285 -3.2565095 -3.2565086 -1.5161500 -1.5159201 -1.5101192 -1.5099456 -1.5087065 -1.5081669 -1.5055781 -1.5051932 -1.5037065 -1.5035118 -1.5024438 -1.5020582 -1.5020460 -1.5019788 -1.5012836 -1.5011593 -1.4993806 -1.4991423 -1.4967736 -1.4965804 -0.2773556 -0.2054206 -0.0911879 -0.0784703 0.1851381 0.2079874 0.3470151 0.4597721 0.4821191 0.4965495 0.5020001 0.5035161 0.5061362 0.5090585 0.5279434 0.5322506 0.5551258 0.5710996 0.7544996 0.7783100 0.8030507 0.8524301 0.8915102 0.9026008 0.9631610 0.9852095 1.0079625 1.0737372 1.0870415 1.1587560 1.1797629 1.2237530 1.3104948 1.3223357 1.3959733 1.4134613 1.4632415 1.4981824 1.5212101 1.5380188 1.5821983 1.6474624 1.6808983 1.7004813 1.7172455 1.7495587 1.7570191 1.7933334 1.8502761 1.8810803 1.8973608 1.9107189 1.9325445 1.9436847 1.9769328 1.9983045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.06667 2511 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140878 -6.5140763 -6.5140692 -6.5119937 -6.5119877 -6.5116776 -6.5116751 -6.5045846 -6.5045818 -6.5045341 -6.5044912 -5.7619142 -5.7619119 -3.3037507 -3.3037479 -3.2772291 -3.2772258 -3.2565071 -3.2565062 -1.5159773 -1.5157427 -1.5099246 -1.5097403 -1.5088130 -1.5082648 -1.5056408 -1.5052531 -1.5036528 -1.5034620 -1.5024287 -1.5020972 -1.5020652 -1.5019741 -1.5013716 -1.5012360 -1.4993687 -1.4991299 -1.4967983 -1.4965874 -0.2747699 -0.2030120 -0.0888463 -0.0761557 0.1877465 0.2104332 0.3481788 0.4590240 0.4803977 0.4946307 0.5020064 0.5023185 0.5063277 0.5080458 0.5285004 0.5331299 0.5542809 0.5743038 0.7506134 0.7765910 0.7904513 0.8522357 0.8673607 0.8996096 0.9448798 0.9606540 1.0121967 1.0767275 1.0898264 1.1622313 1.2061815 1.2508074 1.2886433 1.2996313 1.4009358 1.4173786 1.4647812 1.5011277 1.5415733 1.5656826 1.5887234 1.6504703 1.6620429 1.6949376 1.7119147 1.7312418 1.7545993 1.7933441 1.8304693 1.8718481 1.8951536 1.9061923 1.9218735 1.9540514 1.9729128 1.9850280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.08889 2512 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141058 -6.5140944 -6.5140800 -6.5140768 -6.5119923 -6.5119867 -6.5116779 -6.5116733 -6.5045828 -6.5045810 -6.5045335 -6.5044908 -5.7619120 -5.7619097 -3.3037904 -3.3037876 -3.2772248 -3.2772222 -3.2565037 -3.2565029 -1.5157512 -1.5154858 -1.5096630 -1.5095042 -1.5089015 -1.5083713 -1.5056765 -1.5053433 -1.5035784 -1.5033788 -1.5024070 -1.5021746 -1.5021540 -1.5019471 -1.5014477 -1.5013564 -1.4993497 -1.4990992 -1.4968144 -1.4965594 -0.2711552 -0.1996495 -0.0855783 -0.0729267 0.1913867 0.2138339 0.3497433 0.4577057 0.4785091 0.4924986 0.4999927 0.5020236 0.5051922 0.5080476 0.5290885 0.5339237 0.5529397 0.5780334 0.7394827 0.7724840 0.7849143 0.8394491 0.8527485 0.8922588 0.9269587 0.9321006 1.0162916 1.0803762 1.0932489 1.1655655 1.2358475 1.2526205 1.2761943 1.2921627 1.3950920 1.4221348 1.4807909 1.5060795 1.5586941 1.5969038 1.6028550 1.6237573 1.6494387 1.6880901 1.7089582 1.7261353 1.7626507 1.7917434 1.8065579 1.8440039 1.8741587 1.8969607 1.9267153 1.9492092 1.9754419 1.9929314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3624.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.11111 2513 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5141039 -6.5140894 -6.5140874 -6.5119953 -6.5119885 -6.5116777 -6.5116734 -6.5045828 -6.5045825 -6.5045324 -6.5044916 -5.7619092 -5.7619070 -3.3038408 -3.3038377 -3.2772202 -3.2772178 -3.2564996 -3.2564989 -1.5154846 -1.5152352 -1.5093315 -1.5093136 -1.5089513 -1.5085694 -1.5057824 -1.5054547 -1.5035096 -1.5033025 -1.5024098 -1.5022927 -1.5022426 -1.5019230 -1.5015745 -1.5015040 -1.4993361 -1.4990766 -1.4968438 -1.4965873 -0.2665175 -0.1953434 -0.0813960 -0.0687967 0.1960462 0.2181624 0.3516434 0.4556159 0.4767052 0.4905148 0.4971465 0.5007263 0.5033432 0.5081973 0.5295532 0.5344487 0.5511684 0.5816022 0.7216909 0.7704663 0.7828643 0.8133970 0.8516825 0.8755693 0.9010556 0.9169897 1.0203432 1.0845404 1.0973047 1.1690138 1.2211658 1.2386281 1.2888518 1.3251564 1.3642535 1.4447456 1.5004855 1.5152625 1.5649015 1.5891324 1.6128084 1.6352388 1.6419686 1.6829443 1.6969909 1.7332872 1.7709558 1.7831239 1.7948536 1.8167423 1.8562008 1.8753311 1.9178289 1.9383536 1.9899265 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)) : 0.100 3609.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.13333 2514 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141102 -6.5140961 -6.5140896 -6.5119962 -6.5119889 -6.5116760 -6.5116732 -6.5045824 -6.5045817 -6.5045312 -6.5044927 -5.7619059 -5.7619037 -3.3038997 -3.3038959 -3.2772148 -3.2772124 -3.2564947 -3.2564940 -1.5151061 -1.5148906 -1.5093372 -1.5090247 -1.5086490 -1.5086240 -1.5059021 -1.5055159 -1.5034195 -1.5031993 -1.5024556 -1.5024292 -1.5022106 -1.5018800 -1.5017102 -1.5016430 -1.4993143 -1.4990430 -1.4968537 -1.4966502 -0.2608645 -0.1901077 -0.0763139 -0.0637848 0.2017097 0.2233835 0.3537918 0.4526407 0.4751386 0.4887688 0.4928774 0.4985237 0.5003783 0.5080896 0.5296802 0.5345421 0.5493732 0.5841986 0.7030026 0.7690760 0.7772091 0.7937577 0.8486352 0.8544189 0.8705491 0.9123838 1.0245230 1.0889890 1.1020308 1.1716669 1.1931812 1.2156051 1.3256651 1.3290257 1.3655034 1.4588388 1.5064631 1.5266243 1.5621628 1.5828187 1.6045726 1.6409851 1.6621310 1.6757481 1.7031201 1.7377141 1.7528996 1.7882964 1.7914596 1.7983446 1.8474705 1.8527195 1.8932797 1.9436587 1.9984994 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) : 0.1 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.15556 2515 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141142 -6.5141041 -6.5140963 -6.5119943 -6.5119873 -6.5116742 -6.5116717 -6.5045808 -6.5045800 -6.5045269 -6.5044907 -5.7619020 -5.7619000 -3.3039660 -3.3039621 -3.2772080 -3.2772066 -3.2564889 -3.2564879 -1.5147255 -1.5145463 -1.5094660 -1.5090346 -1.5082861 -1.5081818 -1.5060193 -1.5056428 -1.5033207 -1.5031401 -1.5025604 -1.5025212 -1.5021136 -1.5018785 -1.5017592 -1.5017449 -1.4992667 -1.4990133 -1.4968378 -1.4966426 -0.2542068 -0.1839617 -0.0703538 -0.0579163 0.2083546 0.2294464 0.3560770 0.4488022 0.4737603 0.4851184 0.4873235 0.4953978 0.4967259 0.5076126 0.5292867 0.5340058 0.5482555 0.5849314 0.6868514 0.7574741 0.7703884 0.7862175 0.8310165 0.8384372 0.8516699 0.9092975 1.0289403 1.0931574 1.1074364 1.1660811 1.1721699 1.1969395 1.2934636 1.3726650 1.3945879 1.4600136 1.4901436 1.5319656 1.5616067 1.5916697 1.6090005 1.6362320 1.6624717 1.6758220 1.7197007 1.7320385 1.7428390 1.7811358 1.7860709 1.8101982 1.8330170 1.8494476 1.8691198 1.9535533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.17778 2516 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141279 -6.5141194 -6.5141135 -6.5141049 -6.5119934 -6.5119881 -6.5116729 -6.5116713 -6.5045799 -6.5045785 -6.5045241 -6.5044913 -5.7618977 -5.7618959 -3.3040383 -3.3040354 -3.2772007 -3.2771998 -3.2564826 -3.2564816 -1.5143206 -1.5141839 -1.5096620 -1.5092005 -1.5077735 -1.5077140 -1.5061675 -1.5057758 -1.5032447 -1.5031003 -1.5027009 -1.5026154 -1.5020541 -1.5020009 -1.5018937 -1.5016831 -1.4992295 -1.4989690 -1.4968422 -1.4966886 -0.2465585 -0.1769309 -0.0635448 -0.0512274 0.2159544 0.2362804 0.3583608 0.4441842 0.4706356 0.4742105 0.4850556 0.4913680 0.4935562 0.5067149 0.5283836 0.5326052 0.5482585 0.5830606 0.6746387 0.7421387 0.7596362 0.7842776 0.8060142 0.8241099 0.8473959 0.9059400 1.0336370 1.0955777 1.1134702 1.1477990 1.1579044 1.1911174 1.2623042 1.4075238 1.4171461 1.4493133 1.4678052 1.5381501 1.5614320 1.5971425 1.6163562 1.6345856 1.6527383 1.6830871 1.7133572 1.7258703 1.7437875 1.7749001 1.7896142 1.8243992 1.8353493 1.8516344 1.8578043 1.9648236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.20000 2517 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141255 -6.5141189 -6.5141142 -6.5119908 -6.5119882 -6.5116706 -6.5116688 -6.5045772 -6.5045755 -6.5045202 -6.5044917 -5.7618930 -5.7618915 -3.3041157 -3.3041138 -3.2771927 -3.2771925 -3.2564754 -3.2564743 -1.5139407 -1.5138084 -1.5098459 -1.5093634 -1.5072192 -1.5071536 -1.5063212 -1.5058454 -1.5032024 -1.5031321 -1.5028092 -1.5026064 -1.5021878 -1.5020158 -1.5018322 -1.5015831 -1.4991772 -1.4988939 -1.4968434 -1.4967198 -0.2379378 -0.1690489 -0.0559243 -0.0437669 0.2244749 0.2437873 0.3604755 0.4388114 0.4537654 0.4716802 0.4813545 0.4871776 0.4904108 0.5055780 0.5270261 0.5301532 0.5492486 0.5784835 0.6665036 0.7313725 0.7410802 0.7763275 0.7888460 0.8206331 0.8429006 0.9015709 1.0385997 1.0934502 1.1198814 1.1358857 1.1425815 1.1873177 1.2378389 1.4012345 1.4189127 1.4469303 1.4681660 1.5493009 1.5669406 1.5870720 1.6097787 1.6330211 1.6507394 1.6903613 1.7046099 1.7168387 1.7487775 1.7737350 1.7991516 1.8126350 1.8461298 1.8686530 1.8863513 1.9757013 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) : 0.1 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)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.22222 2518 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141321 -6.5141257 -6.5141242 -6.5119889 -6.5119867 -6.5116699 -6.5116667 -6.5045766 -6.5045726 -6.5045159 -6.5044902 -5.7618883 -5.7618870 -3.3041974 -3.3041965 -3.2771851 -3.2771848 -3.2564683 -3.2564674 -1.5135354 -1.5134039 -1.5100383 -1.5095755 -1.5066945 -1.5065749 -1.5063816 -1.5059870 -1.5032983 -1.5031777 -1.5029176 -1.5025296 -1.5023363 -1.5021386 -1.5016607 -1.5014180 -1.4991352 -1.4988477 -1.4968526 -1.4967176 -0.2283684 -0.1603604 -0.0475435 -0.0356015 0.2338692 0.2518239 0.3622051 0.4305008 0.4343019 0.4693894 0.4748390 0.4830253 0.4872183 0.5046938 0.5251201 0.5266493 0.5508416 0.5719727 0.6618648 0.7196140 0.7267361 0.7522724 0.7914834 0.8216252 0.8372509 0.8958994 1.0437436 1.0863540 1.1222419 1.1280307 1.1395969 1.1721839 1.2284064 1.3820756 1.3907997 1.4269783 1.5023576 1.5530435 1.5593937 1.5877802 1.6071573 1.6296862 1.6398268 1.6895565 1.6927041 1.7150455 1.7570834 1.7943033 1.8007709 1.8100113 1.8513343 1.9048561 1.9290616 1.9866682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.24444 2519 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141564 -6.5141404 -6.5141331 -6.5141316 -6.5119881 -6.5119864 -6.5116704 -6.5116679 -6.5045786 -6.5045741 -6.5045123 -6.5044886 -5.7618835 -5.7618823 -3.3042814 -3.3042807 -3.2771776 -3.2771772 -3.2564613 -3.2564608 -1.5131083 -1.5130423 -1.5102374 -1.5098129 -1.5067363 -1.5062485 -1.5058526 -1.5058148 -1.5034333 -1.5033077 -1.5030208 -1.5026260 -1.5024592 -1.5022454 -1.5014544 -1.5012593 -1.4990891 -1.4988230 -1.4968641 -1.4967356 -0.2178808 -0.1509240 -0.0384702 -0.0268228 0.2440736 0.2601751 0.3632527 0.4077305 0.4261705 0.4649303 0.4654896 0.4784351 0.4847543 0.5044478 0.5219252 0.5228097 0.5526965 0.5647107 0.6599187 0.7010797 0.7237436 0.7315917 0.7952221 0.8244908 0.8309077 0.8890520 1.0488894 1.0785687 1.1116186 1.1331744 1.1431761 1.1506900 1.2310623 1.3544928 1.3662414 1.4036908 1.5028315 1.5507226 1.5592470 1.5732060 1.6205660 1.6266074 1.6373093 1.6692307 1.6941002 1.7148481 1.7633394 1.8077897 1.8168207 1.8306679 1.8617130 1.9487540 1.9739359 1.9989085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.26667 2520 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141508 -6.5141443 -6.5141386 -6.5119864 -6.5119854 -6.5116704 -6.5116666 -6.5045791 -6.5045735 -6.5045075 -6.5044868 -5.7618786 -5.7618775 -3.3043658 -3.3043652 -3.2771697 -3.2771694 -3.2564538 -3.2564536 -1.5127493 -1.5126637 -1.5104332 -1.5100646 -1.5069104 -1.5063749 -1.5052832 -1.5051865 -1.5035615 -1.5034774 -1.5031196 -1.5028607 -1.5024033 -1.5022572 -1.5012397 -1.5010607 -1.4990369 -1.4987586 -1.4968621 -1.4967525 -0.2065151 -0.1408203 -0.0287956 -0.0175558 0.2549846 0.2685066 0.3629836 0.3834919 0.4176934 0.4525159 0.4595630 0.4724499 0.4838537 0.5047713 0.5166560 0.5194976 0.5544585 0.5577388 0.6598878 0.6856922 0.7106863 0.7270973 0.7973896 0.8247174 0.8291997 0.8816132 1.0536815 1.0731464 1.1025596 1.1197799 1.1421877 1.1554335 1.2380880 1.3245332 1.3443704 1.3797356 1.4788944 1.5268523 1.5547481 1.5726164 1.6131603 1.6256214 1.6416713 1.6630599 1.6977581 1.7292843 1.7686092 1.8137524 1.8411554 1.8536432 1.8920190 1.9933161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.28889 2521 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141797 -6.5141622 -6.5141517 -6.5141507 -6.5119881 -6.5119845 -6.5116701 -6.5116676 -6.5045814 -6.5045739 -6.5045045 -6.5044861 -5.7618740 -5.7618729 -3.3044504 -3.3044487 -3.2771619 -3.2771619 -3.2564477 -3.2564467 -1.5124018 -1.5123096 -1.5106447 -1.5103002 -1.5070601 -1.5065632 -1.5046694 -1.5046419 -1.5037190 -1.5036416 -1.5032858 -1.5030885 -1.5023665 -1.5022675 -1.5009872 -1.5008407 -1.4990117 -1.4987287 -1.4968886 -1.4967685 -0.1943240 -0.1301567 -0.0186436 -0.0079718 0.2663843 0.2762951 0.3551494 0.3657947 0.4076543 0.4389490 0.4520648 0.4649320 0.4841544 0.5052581 0.5107149 0.5156625 0.5510167 0.5565517 0.6610651 0.6743386 0.6965939 0.7281691 0.7945860 0.8239348 0.8337560 0.8744738 1.0573157 1.0709638 1.0883307 1.1047303 1.1483597 1.1658494 1.2464408 1.2955125 1.3247281 1.3565161 1.4507738 1.4996522 1.5336271 1.5744105 1.5940932 1.6033929 1.6538560 1.6634877 1.7093588 1.7712580 1.7747175 1.8189188 1.8451011 1.8968697 1.9271190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.31111 2522 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141779 -6.5141602 -6.5141580 -6.5119865 -6.5119812 -6.5116697 -6.5116674 -6.5045822 -6.5045728 -6.5045002 -6.5044830 -5.7618693 -5.7618684 -3.3045310 -3.3045300 -3.2771543 -3.2771542 -3.2564407 -3.2564403 -1.5120959 -1.5119808 -1.5108448 -1.5105114 -1.5072238 -1.5068147 -1.5042564 -1.5041136 -1.5039017 -1.5036577 -1.5033785 -1.5032246 -1.5023299 -1.5022222 -1.5007375 -1.5005783 -1.4989502 -1.4986966 -1.4969061 -1.4967459 -0.1813770 -0.1190816 -0.0081805 0.0016954 0.2774263 0.2830068 0.3339603 0.3612538 0.3967684 0.4248101 0.4437422 0.4564651 0.4850667 0.5034979 0.5066606 0.5114712 0.5457607 0.5579166 0.6624365 0.6671573 0.6864224 0.7285653 0.7866342 0.8280627 0.8393024 0.8684771 1.0562360 1.0689898 1.0728529 1.1020830 1.1536035 1.1774075 1.2537040 1.2694996 1.3086599 1.3352476 1.4220856 1.4724090 1.5088962 1.5611159 1.5747297 1.5911457 1.6412889 1.6658423 1.7478177 1.7836820 1.8122881 1.8224886 1.8547718 1.9408901 1.9540183 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.971 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.33333 2523 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142014 -6.5141967 -6.5141727 -6.5141649 -6.5119851 -6.5119808 -6.5116713 -6.5116691 -6.5045834 -6.5045746 -6.5044960 -6.5044819 -5.7618651 -5.7618642 -3.3046086 -3.3046064 -3.2771475 -3.2771473 -3.2564344 -3.2564340 -1.5118347 -1.5117085 -1.5110124 -1.5107232 -1.5073942 -1.5070928 -1.5042511 -1.5040662 -1.5038695 -1.5034946 -1.5032937 -1.5032090 -1.5022821 -1.5021780 -1.5005011 -1.5003379 -1.4988848 -1.4987024 -1.4969391 -1.4967644 -0.1677660 -0.1078024 0.0023637 0.0111347 0.2829822 0.2903532 0.3155319 0.3559790 0.3872221 0.4094267 0.4354875 0.4482044 0.4861340 0.4975942 0.5064911 0.5071575 0.5416511 0.5588241 0.6609793 0.6654696 0.6805981 0.7272096 0.7767701 0.8343964 0.8459902 0.8640217 1.0407455 1.0658060 1.0749731 1.1036453 1.1561604 1.1896323 1.2423451 1.2635015 1.2980754 1.3175246 1.3938285 1.4458711 1.4840798 1.5375615 1.5483188 1.5920599 1.6235634 1.6748706 1.7699378 1.8117044 1.8213187 1.8376616 1.8863259 1.9652260 1.9847473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 548.104 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.35556 2524 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5142046 -6.5141768 -6.5141649 -6.5119817 -6.5119763 -6.5116698 -6.5116658 -6.5045826 -6.5045728 -6.5044909 -6.5044766 -5.7618611 -5.7618600 -3.3046784 -3.3046758 -3.2771404 -3.2771400 -3.2564280 -3.2564274 -1.5115824 -1.5114719 -1.5110596 -1.5108212 -1.5074336 -1.5072421 -1.5043022 -1.5041851 -1.5039301 -1.5035786 -1.5028361 -1.5027299 -1.5022182 -1.5021254 -1.5002308 -1.5000662 -1.4988105 -1.4986617 -1.4969309 -1.4967034 -0.1536154 -0.0966116 0.0126788 0.0199538 0.2787735 0.2907712 0.3122807 0.3482931 0.3816278 0.3922173 0.4282660 0.4411694 0.4867734 0.4918215 0.5029690 0.5060248 0.5387694 0.5590475 0.6589175 0.6650668 0.6794045 0.7239182 0.7672719 0.8405817 0.8537602 0.8616192 1.0238080 1.0655726 1.0782830 1.1075944 1.1538761 1.2020244 1.2246370 1.2652737 1.2932291 1.3068921 1.3665999 1.4204876 1.4604050 1.5130050 1.5222376 1.5804478 1.6205304 1.6848190 1.7728600 1.8164465 1.8503394 1.8590844 1.9321394 1.9686109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3762.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1881.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.37778 2525 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142108 -6.5141825 -6.5141768 -6.5119818 -6.5119739 -6.5116707 -6.5116659 -6.5045836 -6.5045740 -6.5044868 -6.5044776 -5.7618574 -5.7618565 -3.3047419 -3.3047393 -3.2771345 -3.2771339 -3.2564235 -3.2564220 -1.5114917 -1.5113547 -1.5110298 -1.5108938 -1.5075574 -1.5074026 -1.5044185 -1.5043283 -1.5040053 -1.5037991 -1.5024378 -1.5023445 -1.5021693 -1.5020438 -1.4999853 -1.4998249 -1.4987896 -1.4986361 -1.4969359 -1.4967211 -0.1390971 -0.0859298 0.0223451 0.0277126 0.2674931 0.2839602 0.3212976 0.3393915 0.3726725 0.3820031 0.4227210 0.4355726 0.4841144 0.4886771 0.4991514 0.5048702 0.5371235 0.5584251 0.6580770 0.6638728 0.6812498 0.7191628 0.7596395 0.8428458 0.8597673 0.8659485 1.0109133 1.0639461 1.0811054 1.1123827 1.1461041 1.2105809 1.2174546 1.2646443 1.2891441 1.3073990 1.3412616 1.3967049 1.4386402 1.4886668 1.4974295 1.5594895 1.6283875 1.6953723 1.7694032 1.8110982 1.8625898 1.9061804 1.9659682 1.9830585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3746.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1954.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.40000 2526 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142171 -6.5141892 -6.5141875 -6.5119777 -6.5119757 -6.5116706 -6.5116661 -6.5045829 -6.5045754 -6.5044870 -6.5044769 -5.7618543 -5.7618535 -3.3047968 -3.3047944 -3.2771295 -3.2771289 -3.2564191 -3.2564180 -1.5114990 -1.5113356 -1.5109453 -1.5108150 -1.5076457 -1.5075300 -1.5045297 -1.5044292 -1.5041562 -1.5039881 -1.5022629 -1.5021819 -1.5019423 -1.5018366 -1.4997262 -1.4996094 -1.4987409 -1.4986370 -1.4969271 -1.4967489 -0.1244473 -0.0763495 0.0307791 0.0340771 0.2568973 0.2763271 0.3197878 0.3412246 0.3530031 0.3858789 0.4189475 0.4311379 0.4780627 0.4872649 0.4963484 0.5031804 0.5366317 0.5569040 0.6580899 0.6628672 0.6839043 0.7136736 0.7551875 0.8380381 0.8664550 0.8757478 1.0031279 1.0607340 1.0815192 1.1132799 1.1395147 1.2077345 1.2274326 1.2646683 1.2868603 1.3099689 1.3219575 1.3752248 1.4198635 1.4649477 1.4747144 1.5371048 1.6393467 1.7064280 1.7618064 1.8047752 1.8753773 1.9509458 1.9672471 1.9993813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3697.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1848.959 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.42222 2527 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142226 -6.5141943 -6.5141918 -6.5119766 -6.5119748 -6.5116683 -6.5116661 -6.5045813 -6.5045762 -6.5044834 -6.5044754 -5.7618517 -5.7618510 -3.3048419 -3.3048394 -3.2771251 -3.2771248 -3.2564151 -3.2564141 -1.5115512 -1.5114247 -1.5108257 -1.5107017 -1.5077256 -1.5076182 -1.5045863 -1.5044883 -1.5042450 -1.5041192 -1.5022407 -1.5021394 -1.5016266 -1.5015626 -1.4995143 -1.4994355 -1.4987056 -1.4985963 -1.4968764 -1.4967348 -0.1099961 -0.0686785 0.0370490 0.0392465 0.2503323 0.2695000 0.3072671 0.3332008 0.3534644 0.3920117 0.4166340 0.4274825 0.4716461 0.4839911 0.4951703 0.5012789 0.5371031 0.5545850 0.6585730 0.6622930 0.6862263 0.7080874 0.7548709 0.8286096 0.8749938 0.8857313 1.0005408 1.0566663 1.0769988 1.1049748 1.1442015 1.2078180 1.2372128 1.2670480 1.2798935 1.3055165 1.3196350 1.3572811 1.4054618 1.4421215 1.4554534 1.5151922 1.6516797 1.7178031 1.7512425 1.7973887 1.8888982 1.9683150 1.9812206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.44444 2528 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142281 -6.5141984 -6.5141972 -6.5119762 -6.5119746 -6.5116689 -6.5116672 -6.5045815 -6.5045771 -6.5044821 -6.5044763 -5.7618497 -5.7618493 -3.3048763 -3.3048758 -3.2771220 -3.2771218 -3.2564121 -3.2564118 -1.5116136 -1.5115024 -1.5107363 -1.5106213 -1.5078181 -1.5077148 -1.5046428 -1.5045628 -1.5043388 -1.5042345 -1.5022224 -1.5021231 -1.5013805 -1.5013510 -1.4993574 -1.4993133 -1.4986860 -1.4985971 -1.4968648 -1.4967593 -0.0962091 -0.0638947 0.0406601 0.0434769 0.2485455 0.2653944 0.2937420 0.3142507 0.3665723 0.3981318 0.4153816 0.4241254 0.4660564 0.4790962 0.4950508 0.4994747 0.5383140 0.5517155 0.6592191 0.6620253 0.6880083 0.7028532 0.7588863 0.8166329 0.8837086 0.8941780 1.0026981 1.0525073 1.0664658 1.0955795 1.1557705 1.2102696 1.2435322 1.2635164 1.2734191 1.3089937 1.3186161 1.3450240 1.3959085 1.4207060 1.4421444 1.4943855 1.6647960 1.7284179 1.7396252 1.7888809 1.9029336 1.9679489 1.9794654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3697.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1929.348 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.46667 2529 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142317 -6.5142313 -6.5142005 -6.5141999 -6.5119759 -6.5119747 -6.5116676 -6.5116675 -6.5045812 -6.5045768 -6.5044809 -6.5044761 -5.7618483 -5.7618481 -3.3048996 -3.3048994 -3.2771199 -3.2771197 -3.2564101 -3.2564100 -1.5116522 -1.5115696 -1.5106604 -1.5105612 -1.5078297 -1.5077769 -1.5046627 -1.5045927 -1.5043848 -1.5043134 -1.5022082 -1.5021148 -1.5012113 -1.5011928 -1.4992440 -1.4992177 -1.4986554 -1.4985987 -1.4968544 -1.4967773 -0.0837274 -0.0629129 0.0428926 0.0458619 0.2509624 0.2655347 0.2813925 0.2970282 0.3786848 0.4023567 0.4149066 0.4204924 0.4630090 0.4734193 0.4953615 0.4979618 0.5400788 0.5486626 0.6598102 0.6619113 0.6896397 0.6983102 0.7666223 0.8034825 0.8914152 0.8996935 1.0089859 1.0461546 1.0556601 1.0888229 1.1702077 1.2106322 1.2427992 1.2547845 1.2794422 1.3075469 1.3199061 1.3413956 1.3890066 1.4018160 1.4382741 1.4753052 1.6783351 1.7237582 1.7421746 1.7795642 1.9172909 1.9584928 1.9836337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1904.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.04545 0.48889 2530 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142323 -6.5142011 -6.5142003 -6.5119738 -6.5119735 -6.5116675 -6.5116664 -6.5045792 -6.5045759 -6.5044792 -6.5044746 -5.7618475 -5.7618474 -3.3049112 -3.3049111 -3.2771187 -3.2771183 -3.2564089 -3.2564084 -1.5116589 -1.5115871 -1.5106085 -1.5105226 -1.5078327 -1.5078157 -1.5046366 -1.5046120 -1.5043788 -1.5043562 -1.5021857 -1.5021045 -1.5011164 -1.5011044 -1.4991809 -1.4991652 -1.4986139 -1.4985963 -1.4968057 -1.4967902 -0.0733970 -0.0661716 0.0443610 0.0464633 0.2553193 0.2706148 0.2722981 0.2828262 0.3874496 0.4035545 0.4151002 0.4170565 0.4637935 0.4678793 0.4959421 0.4967941 0.5420963 0.5459387 0.6601702 0.6618578 0.6915776 0.6947214 0.7768344 0.7905596 0.8966590 0.9016474 1.0183471 1.0339419 1.0525978 1.0850193 1.1856891 1.2020163 1.2431390 1.2502317 1.2872433 1.2992270 1.3227145 1.3450524 1.3841530 1.3885559 1.4438016 1.4592345 1.6909344 1.7115132 1.7514129 1.7709886 1.9316683 1.9455940 1.9914280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4095.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1890.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.00000 2531 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140865 -6.5140718 -6.5140629 -6.5119965 -6.5119891 -6.5116831 -6.5116779 -6.5045917 -6.5045831 -6.5045395 -6.5044946 -5.7619172 -5.7619149 -3.3036994 -3.3036950 -3.2772342 -3.2772313 -3.2565120 -3.2565110 -1.5163303 -1.5160665 -1.5102775 -1.5101306 -1.5086493 -1.5081276 -1.5056009 -1.5051968 -1.5037856 -1.5035636 -1.5025221 -1.5020662 -1.5020489 -1.5020076 -1.5012621 -1.5011383 -1.4994084 -1.4991989 -1.4968088 -1.4966289 -0.2779825 -0.2064630 -0.1014331 -0.0788547 0.1854702 0.2149485 0.3469948 0.4576930 0.4846023 0.4968810 0.5027306 0.5045095 0.5052635 0.5116386 0.5252368 0.5315011 0.5542891 0.5647285 0.7534611 0.7811716 0.8208403 0.8356209 0.9048950 0.9197622 0.9760407 0.9928257 1.0084774 1.0750521 1.0982808 1.1486413 1.1807008 1.1993684 1.3077754 1.3648087 1.4024798 1.4314058 1.4364368 1.4706688 1.4801727 1.5730536 1.5853667 1.6133113 1.6667969 1.7128720 1.7329470 1.7545933 1.7998891 1.8186967 1.8314209 1.8761715 1.8814165 1.9066311 1.9413446 1.9593680 1.9595568 1.9782478 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.02222 2532 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140867 -6.5140729 -6.5140618 -6.5119963 -6.5119861 -6.5116813 -6.5116761 -6.5045891 -6.5045814 -6.5045372 -6.5044940 -5.7619169 -5.7619146 -3.3037052 -3.3037006 -3.2772335 -3.2772305 -3.2565113 -3.2565102 -1.5162637 -1.5160493 -1.5102611 -1.5100795 -1.5086586 -1.5081244 -1.5055764 -1.5051818 -1.5037676 -1.5035359 -1.5025048 -1.5020685 -1.5020403 -1.5019557 -1.5012563 -1.5011286 -1.4993877 -1.4991769 -1.4967904 -1.4966089 -0.2774650 -0.2059810 -0.1009526 -0.0783941 0.1859923 0.2154308 0.3472347 0.4576508 0.4838005 0.4972056 0.5018127 0.5042130 0.5060520 0.5111261 0.5255397 0.5317477 0.5542339 0.5653898 0.7534115 0.7809022 0.8164771 0.8356684 0.9045193 0.9127697 0.9709131 0.9946369 1.0021809 1.0757193 1.0992611 1.1549335 1.1824254 1.2056563 1.3106172 1.3521984 1.4018515 1.4167988 1.4516847 1.4707956 1.4974331 1.5513144 1.6022313 1.6219120 1.6679128 1.7032643 1.7241045 1.7541386 1.7919178 1.8188393 1.8408156 1.8651762 1.8902700 1.9072403 1.9332481 1.9508862 1.9623838 1.9892035 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.04444 2533 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5140868 -6.5140749 -6.5140647 -6.5119960 -6.5119897 -6.5116802 -6.5116755 -6.5045883 -6.5045818 -6.5045363 -6.5044935 -5.7619158 -5.7619136 -3.3037223 -3.3037187 -3.2772314 -3.2772293 -3.2565097 -3.2565090 -1.5161525 -1.5159227 -1.5101294 -1.5099742 -1.5087361 -1.5081942 -1.5056092 -1.5051999 -1.5037281 -1.5035008 -1.5024747 -1.5020953 -1.5020510 -1.5020018 -1.5013128 -1.5011851 -1.4993792 -1.4991656 -1.4968312 -1.4965829 -0.2759134 -0.2045367 -0.0995125 -0.0770157 0.1875560 0.2168734 0.3479415 0.4574830 0.4817660 0.4972356 0.5007632 0.5033625 0.5072558 0.5098104 0.5262868 0.5323790 0.5539560 0.5673257 0.7530030 0.7793947 0.8056008 0.8357458 0.8933872 0.9045232 0.9572279 0.9850987 0.9984306 1.0774896 1.1016220 1.1700768 1.1884910 1.2240791 1.3129201 1.3250647 1.3971106 1.4124592 1.4677891 1.4704603 1.5222431 1.5463812 1.6059521 1.6436424 1.6717680 1.6823770 1.7047066 1.7531941 1.7749350 1.8155835 1.8373714 1.8765643 1.8799831 1.9070352 1.9271096 1.9467925 1.9666280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.06667 2534 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140923 -6.5140786 -6.5140720 -6.5119947 -6.5119894 -6.5116782 -6.5116744 -6.5045864 -6.5045811 -6.5045344 -6.5044920 -5.7619142 -5.7619120 -3.3037515 -3.3037479 -3.2772287 -3.2772258 -3.2565071 -3.2565065 -1.5159848 -1.5157731 -1.5099409 -1.5097804 -1.5088272 -1.5083068 -1.5056306 -1.5052688 -1.5036726 -1.5034424 -1.5024550 -1.5021266 -1.5020553 -1.5020059 -1.5013872 -1.5012573 -1.4993466 -1.4991466 -1.4968166 -1.4965868 -0.2733299 -0.2021341 -0.0971170 -0.0747233 0.1901566 0.2192659 0.3490898 0.4570659 0.4791189 0.4956501 0.5006006 0.5023237 0.5081423 0.5082811 0.5272226 0.5331560 0.5532733 0.5703078 0.7507289 0.7738388 0.7952653 0.8357204 0.8688821 0.9014637 0.9389740 0.9608741 1.0023853 1.0800234 1.1045220 1.1802639 1.2084990 1.2510759 1.2906099 1.3077577 1.3977214 1.4176318 1.4623697 1.4774845 1.5470224 1.5718503 1.6055279 1.6454783 1.6585601 1.6754716 1.7016082 1.7492013 1.7563236 1.8081506 1.8230447 1.8503441 1.8965692 1.9069882 1.9190602 1.9553627 1.9796271 1.9982591 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.08889 2535 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140938 -6.5140810 -6.5140791 -6.5119957 -6.5119892 -6.5116776 -6.5116743 -6.5045855 -6.5045810 -6.5045330 -6.5044922 -5.7619119 -5.7619098 -3.3037904 -3.3037881 -3.2772249 -3.2772223 -3.2565037 -3.2565032 -1.5157591 -1.5154868 -1.5096713 -1.5095054 -1.5089183 -1.5084299 -1.5056791 -1.5053467 -1.5036071 -1.5033545 -1.5024425 -1.5021624 -1.5021318 -1.5019733 -1.5014812 -1.5013619 -1.4993339 -1.4991247 -1.4968221 -1.4966062 -0.2697184 -0.1987800 -0.0937728 -0.0715260 0.1937843 0.2225891 0.3506306 0.4561780 0.4763478 0.4933984 0.4990280 0.5020839 0.5064536 0.5089148 0.5281787 0.5338378 0.5520384 0.5738609 0.7413490 0.7664608 0.7910666 0.8347109 0.8428864 0.8917893 0.9233615 0.9325890 1.0061700 1.0831487 1.1075223 1.1842606 1.2372179 1.2596537 1.2772769 1.2973579 1.3955467 1.4168033 1.4732959 1.4882876 1.5722720 1.5920396 1.6048836 1.6301974 1.6436866 1.6735532 1.7151257 1.7283177 1.7604327 1.7955687 1.8076071 1.8235596 1.8825180 1.9131978 1.9222211 1.9633121 1.9736087 1.9999286 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.11111 2536 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5141037 -6.5140897 -6.5140831 -6.5119942 -6.5119885 -6.5116779 -6.5116740 -6.5045840 -6.5045807 -6.5045340 -6.5044935 -5.7619092 -5.7619070 -3.3038405 -3.3038373 -3.2772202 -3.2772177 -3.2564996 -3.2564991 -1.5154833 -1.5152159 -1.5093308 -1.5092920 -1.5089295 -1.5085703 -1.5057764 -1.5054503 -1.5035279 -1.5032695 -1.5024382 -1.5022868 -1.5022081 -1.5019400 -1.5016013 -1.5014928 -1.4993118 -1.4990939 -1.4968480 -1.4966260 -0.2650848 -0.1944848 -0.0894900 -0.0674371 0.1984261 0.2268141 0.3524955 0.4545207 0.4738628 0.4910995 0.4961647 0.5013544 0.5047655 0.5090484 0.5289999 0.5342467 0.5503084 0.5773262 0.7236653 0.7640674 0.7881063 0.8161212 0.8358608 0.8717648 0.9019621 0.9167633 1.0099132 1.0868004 1.1102692 1.1860240 1.2269428 1.2495695 1.2896028 1.3251585 1.3660985 1.4349206 1.4876952 1.5097246 1.5664765 1.5907184 1.6069113 1.6363239 1.6402534 1.6816905 1.7000273 1.7291627 1.7706509 1.7826816 1.7899350 1.8023915 1.8740494 1.9000922 1.9241572 1.9455793 1.9849985 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.13333 2537 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5141101 -6.5140950 -6.5140911 -6.5119948 -6.5119898 -6.5116768 -6.5116731 -6.5045847 -6.5045795 -6.5045323 -6.5044933 -5.7619058 -5.7619037 -3.3038997 -3.3038958 -3.2772148 -3.2772126 -3.2564947 -3.2564938 -1.5151073 -1.5149128 -1.5093179 -1.5090158 -1.5086570 -1.5086178 -1.5059023 -1.5055280 -1.5034381 -1.5032115 -1.5024701 -1.5024091 -1.5022003 -1.5019050 -1.5017307 -1.5016233 -1.4992715 -1.4990851 -1.4968734 -1.4966351 -0.2594370 -0.1892627 -0.0842840 -0.0624752 0.2040635 0.2319000 0.3545942 0.4518492 0.4719644 0.4887208 0.4921094 0.4994924 0.5023496 0.5087119 0.5294580 0.5342508 0.5484879 0.5799224 0.7046983 0.7633009 0.7775116 0.8009181 0.8338828 0.8489092 0.8715307 0.9139186 1.0137758 1.0909113 1.1119846 1.1830709 1.2035248 1.2307420 1.3255614 1.3298146 1.3661127 1.4459954 1.4994005 1.5278645 1.5468811 1.5852738 1.6041344 1.6373823 1.6566163 1.6800230 1.6979086 1.7327194 1.7657704 1.7729639 1.7791445 1.8009624 1.8722956 1.8788778 1.9146951 1.9379060 1.9951308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.15556 2538 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141151 -6.5141043 -6.5140965 -6.5119953 -6.5119895 -6.5116755 -6.5116728 -6.5045832 -6.5045799 -6.5045298 -6.5044932 -5.7619020 -5.7619000 -3.3039660 -3.3039625 -3.2772085 -3.2772066 -3.2564890 -3.2564884 -1.5147344 -1.5145516 -1.5094586 -1.5090431 -1.5083010 -1.5081897 -1.5060219 -1.5056580 -1.5033535 -1.5031279 -1.5025758 -1.5025166 -1.5021293 -1.5019169 -1.5017881 -1.5017717 -1.4992452 -1.4990473 -1.4968827 -1.4966671 -0.2527857 -0.1831330 -0.0781737 -0.0566666 0.2106719 0.2377903 0.3568102 0.4481228 0.4706680 0.4840531 0.4875218 0.4962270 0.4991885 0.5080113 0.5293311 0.5337038 0.5472966 0.5808041 0.6882648 0.7565082 0.7637175 0.7940734 0.8248365 0.8342402 0.8448878 0.9117534 1.0178555 1.0952824 1.1109418 1.1718587 1.1851247 1.2195118 1.2952282 1.3722672 1.3918079 1.4508012 1.4889534 1.5310263 1.5427888 1.5889922 1.6054053 1.6355659 1.6634008 1.6685414 1.7088613 1.7319297 1.7456502 1.7713650 1.7868472 1.8185334 1.8560549 1.8744271 1.8933338 1.9463232 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.985 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.17778 2539 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141286 -6.5141171 -6.5141127 -6.5141049 -6.5119933 -6.5119880 -6.5116727 -6.5116681 -6.5045788 -6.5045742 -6.5045258 -6.5044922 -5.7618976 -5.7618959 -3.3040378 -3.3040358 -3.2772009 -3.2771997 -3.2564820 -3.2564815 -1.5143195 -1.5141702 -1.5096460 -1.5091993 -1.5077786 -1.5077164 -1.5061556 -1.5057698 -1.5032502 -1.5030661 -1.5026974 -1.5025779 -1.5020181 -1.5020134 -1.5019034 -1.5016889 -1.4992068 -1.4989396 -1.4968679 -1.4966552 -0.2451450 -0.1761214 -0.0711859 -0.0500467 0.2182198 0.2444044 0.3589999 0.4434604 0.4692133 0.4731681 0.4842253 0.4917264 0.4964440 0.5068684 0.5286090 0.5323468 0.5472273 0.5792863 0.6757766 0.7408438 0.7545746 0.7860543 0.8071963 0.8233712 0.8358400 0.9089916 1.0221834 1.0986888 1.1056364 1.1593748 1.1699887 1.2149308 1.2666857 1.3977267 1.4166382 1.4466975 1.4735442 1.5277150 1.5441878 1.5835218 1.6160133 1.6331392 1.6614141 1.6750527 1.7057328 1.7231319 1.7379362 1.7859799 1.7879857 1.8437004 1.8510997 1.8699363 1.8784433 1.9571446 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.20000 2540 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141363 -6.5141261 -6.5141199 -6.5141151 -6.5119905 -6.5119858 -6.5116712 -6.5116672 -6.5045775 -6.5045722 -6.5045203 -6.5044899 -5.7618931 -5.7618916 -3.3041161 -3.3041143 -3.2771931 -3.2771922 -3.2564753 -3.2564745 -1.5139313 -1.5137875 -1.5098254 -1.5093765 -1.5072172 -1.5071593 -1.5063114 -1.5059049 -1.5032228 -1.5030980 -1.5028166 -1.5025815 -1.5021799 -1.5020478 -1.5018189 -1.5015668 -1.4991685 -1.4988794 -1.4968511 -1.4966527 -0.2365334 -0.1682619 -0.0633563 -0.0426644 0.2266641 0.2516263 0.3609845 0.4378382 0.4551325 0.4695062 0.4798687 0.4871991 0.4935295 0.5053938 0.5273262 0.5299414 0.5481637 0.5752636 0.6673800 0.7291164 0.7379872 0.7726322 0.7929217 0.8222650 0.8322720 0.9050028 1.0267271 1.0915841 1.1054547 1.1456926 1.1654456 1.2033536 1.2503829 1.3877247 1.4170394 1.4571072 1.4694353 1.5296946 1.5416112 1.5807112 1.6062851 1.6359334 1.6590455 1.6892703 1.6987362 1.7267738 1.7345358 1.7822390 1.8022470 1.8372358 1.8661168 1.8768515 1.8974017 1.9676233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.22222 2541 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141468 -6.5141357 -6.5141288 -6.5141241 -6.5119889 -6.5119864 -6.5116701 -6.5116660 -6.5045752 -6.5045726 -6.5045168 -6.5044896 -5.7618883 -5.7618870 -3.3041973 -3.3041968 -3.2771852 -3.2771845 -3.2564681 -3.2564673 -1.5135511 -1.5134080 -1.5100320 -1.5095992 -1.5067397 -1.5065783 -1.5063917 -1.5059962 -1.5033259 -1.5031538 -1.5029001 -1.5025736 -1.5024311 -1.5021227 -1.5016523 -1.5014247 -1.4991119 -1.4988254 -1.4968579 -1.4967033 -0.2269748 -0.1595994 -0.0547323 -0.0345857 0.2359449 0.2592875 0.3625423 0.4291681 0.4366433 0.4680275 0.4733717 0.4828266 0.4897525 0.5041940 0.5252486 0.5266062 0.5497064 0.5694729 0.6625036 0.7169289 0.7240883 0.7508825 0.7919851 0.8248916 0.8285005 0.8994666 1.0313775 1.0796321 1.1067999 1.1351740 1.1683659 1.1794923 1.2496897 1.3681118 1.3890843 1.4439614 1.4891411 1.5281589 1.5399005 1.5791763 1.6098451 1.6270003 1.6501460 1.6938602 1.7086855 1.7244783 1.7391310 1.7978300 1.8127744 1.8199035 1.8703469 1.9065373 1.9404822 1.9785287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.24444 2542 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141572 -6.5141410 -6.5141332 -6.5141321 -6.5119878 -6.5119852 -6.5116695 -6.5116668 -6.5045770 -6.5045715 -6.5045138 -6.5044881 -5.7618835 -5.7618823 -3.3042815 -3.3042806 -3.2771773 -3.2771767 -3.2564615 -3.2564604 -1.5130939 -1.5130321 -1.5102220 -1.5098139 -1.5067409 -1.5062652 -1.5058528 -1.5058030 -1.5034613 -1.5033234 -1.5029893 -1.5026350 -1.5025089 -1.5022055 -1.5014354 -1.5012533 -1.4990835 -1.4987877 -1.4968666 -1.4967166 -0.2165002 -0.1501929 -0.0453772 -0.0259006 0.2459703 0.2671297 0.3633650 0.4088478 0.4267294 0.4630344 0.4658866 0.4784008 0.4856481 0.5037729 0.5214350 0.5232784 0.5514768 0.5630963 0.6603421 0.6995321 0.7191129 0.7321627 0.7938817 0.8244204 0.8289811 0.8924640 1.0359302 1.0696109 1.1035288 1.1324753 1.1515481 1.1749873 1.2555394 1.3437277 1.3620679 1.4220295 1.4769286 1.5218750 1.5501045 1.5691940 1.6073457 1.6381395 1.6490780 1.6896013 1.7063836 1.7257353 1.7502407 1.8137128 1.8184908 1.8407242 1.8678213 1.9492634 1.9839602 1.9923285 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)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.26667 2543 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141686 -6.5141531 -6.5141431 -6.5141385 -6.5119884 -6.5119860 -6.5116705 -6.5116667 -6.5045779 -6.5045724 -6.5045101 -6.5044896 -5.7618787 -5.7618776 -3.3043668 -3.3043651 -3.2771697 -3.2771692 -3.2564551 -3.2564539 -1.5127343 -1.5126599 -1.5104411 -1.5100813 -1.5069243 -1.5063968 -1.5052804 -1.5051783 -1.5036259 -1.5035130 -1.5030935 -1.5028484 -1.5024823 -1.5022156 -1.5012306 -1.5010683 -1.4990462 -1.4987515 -1.4968846 -1.4967580 -0.2051498 -0.1401234 -0.0353767 -0.0167327 0.2565732 0.2747488 0.3628653 0.3853866 0.4184338 0.4508850 0.4603748 0.4728026 0.4832268 0.5039962 0.5161870 0.5197767 0.5529706 0.5573035 0.6600626 0.6850761 0.7078113 0.7261147 0.7945702 0.8220048 0.8332789 0.8846234 1.0400160 1.0632500 1.0968456 1.1251111 1.1356657 1.1829861 1.2633509 1.3167063 1.3386944 1.3985579 1.4509733 1.5072281 1.5462182 1.5565415 1.5995099 1.6495956 1.6621433 1.6795799 1.7138386 1.7383790 1.7478097 1.8214315 1.8493261 1.8559342 1.8864597 1.9904295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.28889 2544 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141798 -6.5141646 -6.5141525 -6.5141506 -6.5119880 -6.5119849 -6.5116715 -6.5116670 -6.5045814 -6.5045719 -6.5045064 -6.5044873 -5.7618739 -5.7618729 -3.3044500 -3.3044493 -3.2771621 -3.2771619 -3.2564476 -3.2564471 -1.5124065 -1.5123134 -1.5106392 -1.5102991 -1.5070705 -1.5065990 -1.5046934 -1.5046422 -1.5037691 -1.5036567 -1.5032668 -1.5030437 -1.5024419 -1.5022097 -1.5009979 -1.5008544 -1.4990013 -1.4987212 -1.4968888 -1.4967723 -0.1929768 -0.1294987 -0.0248469 -0.0072503 0.2673550 0.2815469 0.3567703 0.3664935 0.4092021 0.4366603 0.4533318 0.4654182 0.4829039 0.5043747 0.5104494 0.5157159 0.5507902 0.5557977 0.6608009 0.6746420 0.6949582 0.7265671 0.7914930 0.8232259 0.8374671 0.8771437 1.0432948 1.0608476 1.0852016 1.1068966 1.1400401 1.1920139 1.2696573 1.2910487 1.3195163 1.3755141 1.4227838 1.4836066 1.5319286 1.5504113 1.5784912 1.6354255 1.6803514 1.6906313 1.7115372 1.7501914 1.7755224 1.8286690 1.8510226 1.8920157 1.9231953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.31111 2545 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141790 -6.5141648 -6.5141590 -6.5119871 -6.5119813 -6.5116711 -6.5116667 -6.5045823 -6.5045707 -6.5045021 -6.5044845 -5.7618694 -5.7618684 -3.3045315 -3.3045297 -3.2771542 -3.2771542 -3.2564406 -3.2564402 -1.5121013 -1.5120030 -1.5108354 -1.5105059 -1.5072278 -1.5068369 -1.5043054 -1.5041297 -1.5039135 -1.5036648 -1.5034014 -1.5032227 -1.5023780 -1.5021788 -1.5007382 -1.5006077 -1.4989347 -1.4986812 -1.4969154 -1.4967620 -0.1800519 -0.1184674 -0.0139444 0.0023173 0.2768333 0.2870906 0.3380592 0.3606109 0.3995374 0.4215186 0.4454203 0.4570207 0.4836147 0.5028644 0.5064771 0.5113037 0.5465200 0.5569857 0.6612300 0.6685690 0.6857236 0.7271614 0.7849617 0.8276196 0.8414040 0.8714562 1.0460748 1.0589682 1.0683520 1.1007772 1.1442032 1.2015213 1.2563964 1.2848862 1.3053095 1.3544034 1.3946262 1.4582814 1.5065241 1.5525591 1.5583080 1.6090286 1.6727104 1.6948463 1.7355009 1.7688109 1.8164193 1.8288316 1.8556059 1.9363330 1.9543327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.33333 2546 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5141952 -6.5141727 -6.5141627 -6.5119836 -6.5119777 -6.5116699 -6.5116682 -6.5045830 -6.5045710 -6.5044967 -6.5044792 -5.7618650 -5.7618641 -3.3046082 -3.3046061 -3.2771470 -3.2771465 -3.2564341 -3.2564335 -1.5118419 -1.5116875 -1.5109701 -1.5106627 -1.5073815 -1.5070780 -1.5042458 -1.5040736 -1.5038394 -1.5035265 -1.5032829 -1.5031675 -1.5023170 -1.5021330 -1.5004828 -1.5003272 -1.4988789 -1.4986875 -1.4969079 -1.4967069 -0.1664678 -0.1072369 -0.0028863 0.0116630 0.2795914 0.2927142 0.3225295 0.3548155 0.3913815 0.4054275 0.4375348 0.4487935 0.4845588 0.4977643 0.5060963 0.5068492 0.5429623 0.5579121 0.6599110 0.6665053 0.6810455 0.7263413 0.7768654 0.8325143 0.8461438 0.8683805 1.0425313 1.0496290 1.0664615 1.0998926 1.1468573 1.2106996 1.2327665 1.2866051 1.2988022 1.3373059 1.3675600 1.4337088 1.4815614 1.5284727 1.5636012 1.5840668 1.6495412 1.7045757 1.7465063 1.8103668 1.8193469 1.8423518 1.8863728 1.9705393 1.9834625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.35556 2547 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142060 -6.5142056 -6.5141728 -6.5141717 -6.5119813 -6.5119761 -6.5116696 -6.5116652 -6.5045814 -6.5045704 -6.5044921 -6.5044780 -5.7618610 -5.7618600 -3.3046784 -3.3046762 -3.2771405 -3.2771397 -3.2564283 -3.2564273 -1.5116178 -1.5114451 -1.5110636 -1.5107900 -1.5074379 -1.5072597 -1.5043213 -1.5041857 -1.5038928 -1.5036930 -1.5028033 -1.5027576 -1.5022388 -1.5020786 -1.5002204 -1.5000605 -1.4987936 -1.4986449 -1.4969255 -1.4967208 -0.1523509 -0.0960987 0.0080349 0.0203955 0.2727123 0.2935492 0.3196079 0.3464268 0.3863548 0.3889827 0.4305206 0.4417462 0.4849606 0.4927387 0.5026068 0.5057375 0.5402847 0.5582558 0.6584628 0.6652583 0.6808424 0.7237432 0.7686348 0.8355640 0.8533882 0.8675440 1.0258647 1.0523265 1.0688943 1.1010965 1.1467585 1.2082820 1.2232620 1.2833939 1.2970497 1.3267967 1.3437502 1.4112255 1.4580674 1.5036115 1.5525419 1.5770938 1.6267517 1.7141234 1.7505090 1.8074526 1.8559208 1.8589513 1.9319608 1.9815029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1954.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.09091 0.37778 2548 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142143 -6.5142098 -6.5141829 -6.5141771 -6.5119793 -6.5119752 -6.5116689 -6.5116648 -6.5045796 -6.5045706 -6.5044896 -6.5044762 -5.7618574 -5.7618565 -3.3047414 -3.3047395 -3.2771345 -3.2771339 -3.2564227 -3.2564220 -1.5115306 -1.5112758 -1.5111028 -1.5108436 -1.5075471 -1.5074133 -1.5044246 -1.5042993 -1.5040613 -1.5038042 -1.5024452 -1.5023590 -1.5021354 -1.5020099 -1.4999675 -1.4998080 -1.4987450 -1.4986093 -1.4968972 -1.4967431 -0.1378747 -0.0854695 0.0184263 0.0280628 0.2613401 0.2868154 0.3264629 0.3369348 0.3692702 0.3885248 0.4250420 0.4361279 0.4831542 0.4891619 0.4989524 0.5047639 0.5385775 0.5578458 0.6578988 0.6639944 0.6831539 0.7198144 0.7614521 0.8360902 0.8626252 0.8685663 1.0132505 1.0527910 1.0728379 1.1025782 1.1426702 1.1942761 1.2310061 1.2793720 1.2927582 1.3139810 1.3335450 1.3925495 1.4371792 1.4795392 1.5286423 1.5788398 1.6103804 1.7237356 1.7495305 1.7975289 1.8686400 1.9062244 1.9755858 1.9871819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.40000 2549 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142172 -6.5142157 -6.5141872 -6.5141825 -6.5119768 -6.5119738 -6.5116694 -6.5116652 -6.5045809 -6.5045715 -6.5044861 -6.5044769 -5.7618543 -5.7618535 -3.3047967 -3.3047938 -3.2771294 -3.2771288 -3.2564190 -3.2564175 -1.5115229 -1.5112812 -1.5109849 -1.5107402 -1.5076480 -1.5075245 -1.5045131 -1.5044342 -1.5041310 -1.5039536 -1.5022876 -1.5021272 -1.5019010 -1.5018040 -1.4997110 -1.4996025 -1.4987317 -1.4985926 -1.4968912 -1.4967414 -0.1232789 -0.0759340 0.0277782 0.0342531 0.2508203 0.2784223 0.3185571 0.3431820 0.3502837 0.3932582 0.4212777 0.4317144 0.4784015 0.4867910 0.4964590 0.5032360 0.5378768 0.5566187 0.6580447 0.6632009 0.6860088 0.7152397 0.7566998 0.8330911 0.8701959 0.8742225 1.0057532 1.0496825 1.0783464 1.1010929 1.1366400 1.1875494 1.2380739 1.2709601 1.2895247 1.3007374 1.3322641 1.3796709 1.4206742 1.4571919 1.5051716 1.5658346 1.6113330 1.7331287 1.7425479 1.7915676 1.8811260 1.9510271 1.9780384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3730.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1865.013 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.42222 2550 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142251 -6.5142229 -6.5141947 -6.5141931 -6.5119773 -6.5119747 -6.5116689 -6.5116665 -6.5045813 -6.5045736 -6.5044877 -6.5044770 -5.7618517 -5.7618511 -3.3048418 -3.3048404 -3.2771254 -3.2771250 -3.2564152 -3.2564146 -1.5115844 -1.5114009 -1.5108650 -1.5106572 -1.5077561 -1.5076306 -1.5046155 -1.5045109 -1.5042690 -1.5041397 -1.5022736 -1.5020952 -1.5016175 -1.5015539 -1.4995110 -1.4994410 -1.4987064 -1.4985798 -1.4968822 -1.4967769 -0.1088978 -0.0682857 0.0354337 0.0388425 0.2437383 0.2712456 0.3039672 0.3313185 0.3559422 0.3997648 0.4189849 0.4282148 0.4725743 0.4833277 0.4954592 0.5014392 0.5380817 0.5546516 0.6585672 0.6628818 0.6884095 0.7104503 0.7557186 0.8258844 0.8757584 0.8838842 1.0032905 1.0444327 1.0805183 1.0960191 1.1351089 1.1866069 1.2430602 1.2558339 1.2869322 1.2980230 1.3296288 1.3720009 1.4100558 1.4387257 1.4835869 1.5453009 1.6217032 1.7298267 1.7428782 1.7887609 1.8939696 1.9732679 1.9849778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3697.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2218.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.09091 0.44444 2551 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142271 -6.5141981 -6.5141966 -6.5119764 -6.5119742 -6.5116681 -6.5116664 -6.5045810 -6.5045732 -6.5044837 -6.5044757 -5.7618497 -5.7618492 -3.3048763 -3.3048752 -3.2771218 -3.2771217 -3.2564118 -3.2564116 -1.5116377 -1.5114882 -1.5107575 -1.5105655 -1.5078138 -1.5077189 -1.5046338 -1.5045882 -1.5043307 -1.5042444 -1.5022439 -1.5020720 -1.5013718 -1.5013246 -1.4993560 -1.4993074 -1.4986672 -1.4985646 -1.4968689 -1.4967554 -0.0952005 -0.0634807 0.0403478 0.0425412 0.2409227 0.2671589 0.2893772 0.3133978 0.3686036 0.4060433 0.4178446 0.4253189 0.4671290 0.4786287 0.4953589 0.4996923 0.5390229 0.5521715 0.6591965 0.6628670 0.6902017 0.7057141 0.7590930 0.8154123 0.8822550 0.8923989 1.0051730 1.0389243 1.0701881 1.0968954 1.1395611 1.1876522 1.2384943 1.2485657 1.2797454 1.3046967 1.3261042 1.3672762 1.4012402 1.4287214 1.4663582 1.5241430 1.6347073 1.7150638 1.7515140 1.7868850 1.9072223 1.9667090 1.9910793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4160.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1848.959 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.46667 2552 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142306 -6.5142005 -6.5141995 -6.5119758 -6.5119742 -6.5116685 -6.5116668 -6.5045809 -6.5045735 -6.5044831 -6.5044754 -5.7618483 -5.7618481 -3.3048996 -3.3048994 -3.2771198 -3.2771196 -3.2564100 -3.2564097 -1.5116781 -1.5115444 -1.5106915 -1.5105077 -1.5078652 -1.5077861 -1.5046630 -1.5046429 -1.5043817 -1.5043236 -1.5022306 -1.5020631 -1.5012047 -1.5011725 -1.4992504 -1.4992201 -1.4986416 -1.4985695 -1.4968528 -1.4967779 -0.0828347 -0.0624192 0.0425129 0.0455990 0.2420057 0.2671767 0.2766958 0.2972619 0.3797964 0.4103826 0.4175990 0.4225641 0.4638350 0.4732704 0.4956557 0.4982001 0.5404574 0.5495531 0.6597215 0.6629661 0.6918158 0.7013622 0.7662116 0.8033196 0.8884368 0.8982691 1.0104947 1.0343573 1.0556403 1.0990012 1.1485866 1.1851739 1.2305169 1.2485317 1.2726264 1.3125403 1.3243755 1.3627223 1.3944067 1.4222310 1.4602613 1.5039535 1.6486923 1.6994945 1.7590202 1.7846479 1.9206875 1.9579034 1.9900767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.09091 0.48889 2553 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142330 -6.5142025 -6.5142012 -6.5119773 -6.5119752 -6.5116675 -6.5116674 -6.5045815 -6.5045740 -6.5044833 -6.5044759 -5.7618475 -5.7618475 -3.3049117 -3.3049114 -3.2771187 -3.2771187 -3.2564091 -3.2564090 -1.5117054 -1.5116054 -1.5106581 -1.5104818 -1.5078481 -1.5078333 -1.5046786 -1.5046568 -1.5044118 -1.5043790 -1.5022285 -1.5020647 -1.5011273 -1.5010958 -1.4991978 -1.4991693 -1.4986289 -1.4985823 -1.4968541 -1.4968145 -0.0726511 -0.0655408 0.0434747 0.0470361 0.2450425 0.2660448 0.2737861 0.2840388 0.3871718 0.4121983 0.4180657 0.4198555 0.4642151 0.4680839 0.4962080 0.4970417 0.5418930 0.5474653 0.6600140 0.6630500 0.6935628 0.6979853 0.7751710 0.7918468 0.8924823 0.9009282 1.0174712 1.0305594 1.0447983 1.0996902 1.1603422 1.1758188 1.2331863 1.2417838 1.2714246 1.3107341 1.3344347 1.3523507 1.3987719 1.4104807 1.4677072 1.4862367 1.6619093 1.6853744 1.7640214 1.7824562 1.9340529 1.9467820 1.9900963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.00000 2554 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140805 -6.5140696 -6.5140612 -6.5119978 -6.5119849 -6.5116849 -6.5116765 -6.5045903 -6.5045823 -6.5045386 -6.5044950 -5.7619172 -5.7619149 -3.3036991 -3.3036938 -3.2772333 -3.2772319 -3.2565121 -3.2565109 -1.5163388 -1.5160890 -1.5102727 -1.5101461 -1.5085870 -1.5080833 -1.5054811 -1.5051917 -1.5038040 -1.5035421 -1.5025746 -1.5021490 -1.5019825 -1.5019438 -1.5012319 -1.5011458 -1.4993799 -1.4991541 -1.4968418 -1.4965984 -0.2755851 -0.2050901 -0.1111401 -0.0799502 0.1910060 0.2276042 0.3484806 0.4540411 0.4851737 0.4957308 0.5016852 0.5056064 0.5059342 0.5127949 0.5217530 0.5316583 0.5514919 0.5604687 0.7491100 0.7822808 0.8194843 0.8236039 0.9022453 0.9217173 0.9685306 0.9863360 1.0071146 1.0732649 1.1272009 1.1491565 1.1935375 1.2104974 1.3083216 1.3578712 1.4090327 1.4371576 1.4390635 1.4516614 1.4928379 1.5755993 1.5911607 1.6145257 1.6540844 1.7059772 1.7231168 1.7643720 1.7993769 1.8283615 1.8408828 1.8735364 1.8765243 1.8979521 1.9126888 1.9452863 1.9501360 1.9696036 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3686.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1890.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.02222 2555 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5140838 -6.5140749 -6.5140618 -6.5119991 -6.5119906 -6.5116845 -6.5116792 -6.5045914 -6.5045861 -6.5045394 -6.5044959 -5.7619168 -5.7619147 -3.3037047 -3.3037008 -3.2772331 -3.2772316 -3.2565118 -3.2565107 -1.5162889 -1.5160516 -1.5102602 -1.5101058 -1.5086728 -1.5081594 -1.5055646 -1.5051887 -1.5037903 -1.5035405 -1.5025895 -1.5021521 -1.5019888 -1.5019563 -1.5012895 -1.5011866 -1.4993899 -1.4991615 -1.4968920 -1.4966296 -0.2750684 -0.2046103 -0.1106496 -0.0794912 0.1915222 0.2280722 0.3487150 0.4540591 0.4839318 0.4966181 0.5006289 0.5050039 0.5069356 0.5121131 0.5223196 0.5319075 0.5516320 0.5608959 0.7491872 0.7818939 0.8181249 0.8206445 0.9020943 0.9145780 0.9630076 0.9881927 1.0008465 1.0738603 1.1287665 1.1559001 1.1980842 1.2131628 1.3119101 1.3501561 1.4038356 1.4233561 1.4422465 1.4636247 1.5068720 1.5557338 1.6126033 1.6166219 1.6550460 1.6978546 1.7146056 1.7614784 1.8017401 1.8273398 1.8382753 1.8624476 1.8788744 1.8984836 1.9260634 1.9300630 1.9576544 1.9765648 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)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1805.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.04444 2556 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140860 -6.5140747 -6.5140624 -6.5119979 -6.5119903 -6.5116840 -6.5116786 -6.5045910 -6.5045856 -6.5045373 -6.5044954 -5.7619158 -5.7619137 -3.3037222 -3.3037182 -3.2772315 -3.2772299 -3.2565103 -3.2565090 -1.5161773 -1.5159543 -1.5101304 -1.5099582 -1.5086855 -1.5081967 -1.5055978 -1.5052067 -1.5037520 -1.5035024 -1.5025767 -1.5021408 -1.5020212 -1.5019820 -1.5013236 -1.5011995 -1.4993803 -1.4991455 -1.4968771 -1.4966284 -0.2735190 -0.2031722 -0.1091787 -0.0781138 0.1930705 0.2294729 0.3494077 0.4540824 0.4810407 0.4978105 0.4990292 0.5039658 0.5082693 0.5106054 0.5236092 0.5325232 0.5518183 0.5622822 0.7493146 0.7797833 0.8080038 0.8200937 0.8954991 0.9020557 0.9485849 0.9839212 0.9918756 1.0754221 1.1320288 1.1740429 1.2059164 1.2262306 1.3174547 1.3285884 1.3995020 1.4112235 1.4443689 1.4759174 1.5254504 1.5557717 1.6131294 1.6332004 1.6621944 1.6818573 1.6963354 1.7573018 1.7954668 1.8070703 1.8432887 1.8544974 1.8757180 1.9024348 1.9238467 1.9457432 1.9533725 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.06667 2557 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140925 -6.5140790 -6.5140733 -6.5119994 -6.5119933 -6.5116837 -6.5116788 -6.5045908 -6.5045856 -6.5045374 -6.5044970 -5.7619142 -5.7619121 -3.3037517 -3.3037475 -3.2772289 -3.2772275 -3.2565080 -3.2565067 -1.5160379 -1.5158096 -1.5099282 -1.5098440 -1.5088176 -1.5083367 -1.5056535 -1.5052840 -1.5037109 -1.5034650 -1.5025641 -1.5021430 -1.5021017 -1.5020446 -1.5014158 -1.5012872 -1.4993641 -1.4991317 -1.4968929 -1.4966746 -0.2709394 -0.2007798 -0.1067314 -0.0758236 0.1956439 0.2317936 0.3505281 0.4540037 0.4774873 0.4955361 0.5000640 0.5027626 0.5082937 0.5099540 0.5251131 0.5332198 0.5515809 0.5647020 0.7488036 0.7720896 0.7980951 0.8201249 0.8711171 0.8989409 0.9300097 0.9598879 0.9956080 1.0775710 1.1351643 1.1955673 1.2158008 1.2515566 1.2966563 1.3183278 1.3940263 1.4159251 1.4474738 1.4710976 1.5513339 1.5777901 1.6099428 1.6269365 1.6585720 1.6742519 1.6970423 1.7523190 1.7719255 1.7970364 1.8195761 1.8457373 1.8948699 1.9040888 1.9150908 1.9582308 1.9745043 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4607.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2136.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.08889 2558 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140932 -6.5140811 -6.5140808 -6.5119981 -6.5119923 -6.5116825 -6.5116782 -6.5045897 -6.5045850 -6.5045353 -6.5044961 -5.7619119 -5.7619099 -3.3037906 -3.3037879 -3.2772250 -3.2772238 -3.2565045 -3.2565035 -1.5157997 -1.5155272 -1.5096734 -1.5095360 -1.5089174 -1.5084513 -1.5056780 -1.5053657 -1.5036316 -1.5033910 -1.5025532 -1.5021615 -1.5021142 -1.5020373 -1.5015186 -1.5013853 -1.4993335 -1.4991243 -1.4968818 -1.4966851 -0.2673332 -0.1974400 -0.1033134 -0.0726292 0.1992319 0.2350126 0.3520283 0.4536163 0.4738200 0.4928577 0.4988929 0.5028580 0.5067014 0.5106089 0.5266305 0.5337455 0.5506596 0.5678541 0.7433702 0.7605197 0.7939513 0.8200143 0.8446006 0.8873106 0.9165223 0.9317336 0.9990971 1.0800819 1.1374213 1.2039326 1.2403282 1.2701653 1.2782709 1.3072063 1.3962576 1.4074081 1.4590466 1.4814703 1.5730850 1.5877714 1.6079667 1.6186711 1.6399843 1.6768084 1.7132732 1.7383456 1.7612135 1.7855233 1.7969730 1.8297931 1.8960741 1.9062020 1.9290044 1.9681608 1.9824629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.13636 0.11111 2559 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140983 -6.5140852 -6.5140825 -6.5119959 -6.5119902 -6.5116801 -6.5116739 -6.5045842 -6.5045819 -6.5045328 -6.5044950 -5.7619090 -5.7619071 -3.3038398 -3.3038371 -3.2772200 -3.2772192 -3.2564999 -3.2564984 -1.5155093 -1.5152242 -1.5093000 -1.5092442 -1.5089458 -1.5085235 -1.5057581 -1.5054327 -1.5035282 -1.5032881 -1.5024898 -1.5022339 -1.5021664 -1.5019931 -1.5015988 -1.5014490 -1.4992905 -1.4990943 -1.4968811 -1.4966465 -0.2627065 -0.1931633 -0.0989342 -0.0685436 0.2038193 0.2390966 0.3538341 0.4525593 0.4705156 0.4901807 0.4959826 0.5024963 0.5056389 0.5106526 0.5280231 0.5339272 0.5490857 0.5710965 0.7266287 0.7569680 0.7900011 0.8192843 0.8210243 0.8651539 0.9015359 0.9124586 1.0024725 1.0828200 1.1379947 1.2034692 1.2387818 1.2644338 1.2912130 1.3255326 1.3691934 1.4203289 1.4767048 1.5046588 1.5545808 1.5891122 1.6088852 1.6200011 1.6374913 1.6850658 1.7121504 1.7274542 1.7656001 1.7680899 1.7916909 1.8115148 1.8959628 1.9075924 1.9335699 1.9627830 1.9793475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.13333 2560 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141086 -6.5140947 -6.5140891 -6.5119944 -6.5119884 -6.5116768 -6.5116733 -6.5045814 -6.5045802 -6.5045322 -6.5044943 -5.7619057 -5.7619038 -3.3038992 -3.3038958 -3.2772146 -3.2772128 -3.2564947 -3.2564935 -1.5151168 -1.5149256 -1.5092693 -1.5089950 -1.5086756 -1.5086140 -1.5058934 -1.5055191 -1.5034234 -1.5032150 -1.5025083 -1.5023606 -1.5022054 -1.5019216 -1.5017271 -1.5015900 -1.4992642 -1.4990493 -1.4968583 -1.4966272 -0.2570676 -0.1879640 -0.0936068 -0.0635858 0.2093836 0.2439971 0.3558475 0.4503865 0.4680553 0.4872749 0.4921168 0.5005032 0.5046276 0.5098644 0.5290471 0.5337027 0.5472754 0.5736456 0.7073200 0.7563661 0.7770462 0.8083695 0.8167399 0.8424835 0.8711171 0.9113019 1.0058690 1.0856207 1.1350587 1.1956743 1.2213951 1.2509185 1.3254001 1.3303561 1.3682897 1.4298873 1.4946360 1.5207745 1.5329310 1.5822808 1.6035004 1.6177181 1.6456425 1.6917667 1.7027723 1.7199441 1.7619252 1.7771126 1.7848791 1.8094875 1.8952598 1.9046043 1.9298116 1.9426757 1.9894634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.15556 2561 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141122 -6.5141024 -6.5140957 -6.5119952 -6.5119888 -6.5116743 -6.5116728 -6.5045810 -6.5045782 -6.5045311 -6.5044944 -5.7619018 -5.7619000 -3.3039648 -3.3039622 -3.2772078 -3.2772066 -3.2564884 -3.2564879 -1.5147471 -1.5145571 -1.5094157 -1.5090100 -1.5082995 -1.5082115 -1.5060025 -1.5056262 -1.5033398 -1.5031397 -1.5025780 -1.5024890 -1.5021635 -1.5018921 -1.5017886 -1.5017801 -1.4992357 -1.4990005 -1.4968917 -1.4966411 -0.2504271 -0.1818620 -0.0873498 -0.0577815 0.2158951 0.2496469 0.3579439 0.4468795 0.4666295 0.4826658 0.4876942 0.4971373 0.5022595 0.5087144 0.5293994 0.5330814 0.5459555 0.5747059 0.6904656 0.7533783 0.7588211 0.7982914 0.8133029 0.8284214 0.8429680 0.9104748 1.0093292 1.0882011 1.1261905 1.1836062 1.2069695 1.2433717 1.2978893 1.3713422 1.3891108 1.4393854 1.4887682 1.5133445 1.5350083 1.5868567 1.5985800 1.6126969 1.6526643 1.6793703 1.6999945 1.7181357 1.7643431 1.7728420 1.7959462 1.8305224 1.8791562 1.9028230 1.9199633 1.9386770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.17778 2562 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141286 -6.5141171 -6.5141124 -6.5141048 -6.5119955 -6.5119894 -6.5116740 -6.5116725 -6.5045807 -6.5045773 -6.5045283 -6.5044944 -5.7618976 -5.7618960 -3.3040377 -3.3040358 -3.2772010 -3.2771999 -3.2564823 -3.2564818 -1.5143415 -1.5141973 -1.5096251 -1.5091986 -1.5077947 -1.5077394 -1.5061477 -1.5057854 -1.5032778 -1.5030979 -1.5026996 -1.5025898 -1.5020715 -1.5020351 -1.5019261 -1.5017255 -1.4992032 -1.4989607 -1.4969011 -1.4966764 -0.2427995 -0.1748832 -0.0801861 -0.0511661 0.2233130 0.2559484 0.3599686 0.4421678 0.4658770 0.4730377 0.4837067 0.4922997 0.4995345 0.5072222 0.5289775 0.5318263 0.5456984 0.5736438 0.6775582 0.7390911 0.7486102 0.7824071 0.8117430 0.8145041 0.8297625 0.9090393 1.0127990 1.0900238 1.1119033 1.1698629 1.1993995 1.2348065 1.2755571 1.3884452 1.4148958 1.4407625 1.4792525 1.5086862 1.5291900 1.5769731 1.6066682 1.6166318 1.6577210 1.6773633 1.6930111 1.7176439 1.7522682 1.7924669 1.8050201 1.8608691 1.8686225 1.8967143 1.9017758 1.9487972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.20000 2563 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141375 -6.5141306 -6.5141202 -6.5141154 -6.5119935 -6.5119886 -6.5116746 -6.5116715 -6.5045798 -6.5045771 -6.5045248 -6.5044933 -5.7618931 -5.7618916 -3.3041161 -3.3041149 -3.2771936 -3.2771925 -3.2564757 -3.2564752 -1.5139786 -1.5138177 -1.5098143 -1.5093899 -1.5072613 -1.5071886 -1.5063132 -1.5059285 -1.5032794 -1.5031024 -1.5028193 -1.5026363 -1.5022819 -1.5020829 -1.5018994 -1.5016100 -1.4991656 -1.4989149 -1.4969079 -1.4966854 -0.2342035 -0.1670619 -0.0721476 -0.0437874 0.2315813 0.2627600 0.3617306 0.4362664 0.4572627 0.4659275 0.4791561 0.4872373 0.4967706 0.5051798 0.5277618 0.5296061 0.5464911 0.5703708 0.6687673 0.7262168 0.7336713 0.7667263 0.7958350 0.8161431 0.8286825 0.9063948 1.0161141 1.0893554 1.0970646 1.1560191 1.1996218 1.2129557 1.2701734 1.3768896 1.4132699 1.4521760 1.4797962 1.5103589 1.5165405 1.5736570 1.5980462 1.6198888 1.6699075 1.6796145 1.6946984 1.7320752 1.7411226 1.7997579 1.8110859 1.8647395 1.8796476 1.8953310 1.9120914 1.9585447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.22222 2564 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141508 -6.5141362 -6.5141289 -6.5141263 -6.5119921 -6.5119879 -6.5116737 -6.5116707 -6.5045804 -6.5045764 -6.5045207 -6.5044912 -5.7618883 -5.7618871 -3.3041979 -3.3041971 -3.2771853 -3.2771847 -3.2564690 -3.2564683 -1.5135736 -1.5134489 -1.5100174 -1.5096104 -1.5067663 -1.5066048 -1.5063660 -1.5060233 -1.5033729 -1.5032096 -1.5029162 -1.5026618 -1.5024511 -1.5021714 -1.5017254 -1.5014694 -1.4991307 -1.4988630 -1.4968970 -1.4966906 -0.2246635 -0.1584430 -0.0632767 -0.0357099 0.2406149 0.2698700 0.3629921 0.4275799 0.4398251 0.4648545 0.4729958 0.4825706 0.4927255 0.5033713 0.5251289 0.5268617 0.5479245 0.5656029 0.6635354 0.7133545 0.7204141 0.7476676 0.7908584 0.8167913 0.8308039 0.9020964 1.0189716 1.0794568 1.0912224 1.1456480 1.1841717 1.2041341 1.2742018 1.3578112 1.3861414 1.4526222 1.4767481 1.4966773 1.5289627 1.5685927 1.5989456 1.6214260 1.6616772 1.6924078 1.7112527 1.7391217 1.7466622 1.8034355 1.8177154 1.8461377 1.8871001 1.9120606 1.9548472 1.9694781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.24444 2565 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141592 -6.5141439 -6.5141366 -6.5141348 -6.5119922 -6.5119894 -6.5116733 -6.5116691 -6.5045785 -6.5045761 -6.5045186 -6.5044926 -5.7618835 -5.7618824 -3.3042821 -3.3042815 -3.2771776 -3.2771771 -3.2564623 -3.2564613 -1.5131453 -1.5130648 -1.5102392 -1.5098494 -1.5067610 -1.5063307 -1.5058917 -1.5058152 -1.5035303 -1.5033434 -1.5029812 -1.5027074 -1.5026147 -1.5022266 -1.5015102 -1.5012938 -1.4990838 -1.4988381 -1.4969166 -1.4967418 -0.2142106 -0.1490866 -0.0536308 -0.0270227 0.2502744 0.2769486 0.3634447 0.4102294 0.4279951 0.4601425 0.4665385 0.4782239 0.4871456 0.5026414 0.5207633 0.5238999 0.5495773 0.5605213 0.6610253 0.6972722 0.7140000 0.7308961 0.7903993 0.8166615 0.8347484 0.8960100 1.0209640 1.0691467 1.0878127 1.1395531 1.1552604 1.2106267 1.2806359 1.3357383 1.3592323 1.4343564 1.4559874 1.4890937 1.5294618 1.5680071 1.5959547 1.6487646 1.6558081 1.6959161 1.7176499 1.7403916 1.7600255 1.8209183 1.8281609 1.8415365 1.8761956 1.9527308 1.9806427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.26667 2566 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141654 -6.5141524 -6.5141416 -6.5141359 -6.5119892 -6.5119855 -6.5116721 -6.5116671 -6.5045768 -6.5045712 -6.5045125 -6.5044894 -5.7618787 -5.7618776 -3.3043661 -3.3043647 -3.2771697 -3.2771690 -3.2564545 -3.2564535 -1.5127529 -1.5126562 -1.5104033 -1.5100613 -1.5068958 -1.5064118 -1.5052798 -1.5051806 -1.5036454 -1.5034803 -1.5030344 -1.5028023 -1.5025450 -1.5021930 -1.5012622 -1.5010533 -1.4990331 -1.4987706 -1.4968909 -1.4967443 -0.2028861 -0.1390736 -0.0432855 -0.0178446 0.2602911 0.2834848 0.3625862 0.3882405 0.4196738 0.4486471 0.4614164 0.4733692 0.4825041 0.5027184 0.5154436 0.5202054 0.5509493 0.5562501 0.6603416 0.6840825 0.7039966 0.7241189 0.7896352 0.8177012 0.8391267 0.8885917 1.0218875 1.0633496 1.0838394 1.1258087 1.1389985 1.2182240 1.2847101 1.3147115 1.3358274 1.4114554 1.4297696 1.4766883 1.5226747 1.5460422 1.6057279 1.6568505 1.6872719 1.6998973 1.7022107 1.7499096 1.7657257 1.8297545 1.8445356 1.8631745 1.8792513 1.9848741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.28889 2567 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141757 -6.5141678 -6.5141526 -6.5141460 -6.5119887 -6.5119825 -6.5116698 -6.5116646 -6.5045797 -6.5045692 -6.5045068 -6.5044849 -5.7618739 -5.7618728 -3.3044500 -3.3044486 -3.2771619 -3.2771607 -3.2564475 -3.2564465 -1.5123917 -1.5122759 -1.5106300 -1.5102510 -1.5070684 -1.5066423 -1.5046833 -1.5046411 -1.5037880 -1.5036423 -1.5032031 -1.5030447 -1.5024862 -1.5021945 -1.5009785 -1.5008293 -1.4989803 -1.4987352 -1.4969015 -1.4966909 -0.1907441 -0.1285127 -0.0323459 -0.0083422 0.2699932 0.2887536 0.3583732 0.3684106 0.4115158 0.4337832 0.4549444 0.4663272 0.4810991 0.5029199 0.5099270 0.5158287 0.5502264 0.5547099 0.6604608 0.6748506 0.6928391 0.7239605 0.7866557 0.8213024 0.8426379 0.8811796 1.0222387 1.0619691 1.0781640 1.1032566 1.1375011 1.2262864 1.2729631 1.3077167 1.3175589 1.3879746 1.4033827 1.4567264 1.5196864 1.5241516 1.5882800 1.6720000 1.6907854 1.7078377 1.7118579 1.7510949 1.7831577 1.8348317 1.8510844 1.8854882 1.9184027 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.31111 2568 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141783 -6.5141648 -6.5141564 -6.5119864 -6.5119781 -6.5116683 -6.5116639 -6.5045805 -6.5045658 -6.5045029 -6.5044816 -5.7618693 -5.7618683 -3.3045312 -3.3045294 -3.2771537 -3.2771528 -3.2564402 -3.2564393 -1.5120908 -1.5119694 -1.5107687 -1.5104613 -1.5072201 -1.5068348 -1.5043023 -1.5041338 -1.5039036 -1.5036408 -1.5033974 -1.5031898 -1.5024032 -1.5021551 -1.5007138 -1.5005716 -1.4989126 -1.4986776 -1.4968911 -1.4966903 -0.1778568 -0.1175532 -0.0209542 0.0012611 0.2772158 0.2924135 0.3442904 0.3595447 0.4036969 0.4173836 0.4475367 0.4579894 0.4815889 0.5015343 0.5061542 0.5111180 0.5475235 0.5555999 0.6601169 0.6696176 0.6852046 0.7248426 0.7817718 0.8270509 0.8440772 0.8759062 1.0230356 1.0621199 1.0662710 1.0917825 1.1364927 1.2342905 1.2487481 1.3037812 1.3113251 1.3662593 1.3789860 1.4348201 1.4942217 1.5293731 1.5647029 1.6456546 1.6997323 1.7167640 1.7215391 1.7660190 1.8180076 1.8298707 1.8573889 1.9301323 1.9526922 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) : 0.1 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 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.33333 2569 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141900 -6.5141743 -6.5141655 -6.5119837 -6.5119768 -6.5116680 -6.5116648 -6.5045793 -6.5045658 -6.5044986 -6.5044811 -5.7618650 -5.7618640 -3.3046082 -3.3046059 -3.2771468 -3.2771459 -3.2564336 -3.2564332 -1.5118348 -1.5116857 -1.5109202 -1.5106583 -1.5073208 -1.5070671 -1.5042537 -1.5040622 -1.5038297 -1.5035642 -1.5032974 -1.5031724 -1.5023231 -1.5020993 -1.5004442 -1.5003287 -1.4988320 -1.4986985 -1.4968705 -1.4967211 -0.1643189 -0.1064010 -0.0093046 0.0106636 0.2767373 0.2955094 0.3321922 0.3528313 0.3977399 0.4002039 0.4401344 0.4497821 0.4825609 0.4972743 0.5054159 0.5065390 0.5449071 0.5565700 0.6588986 0.6670425 0.6822944 0.7247864 0.7759752 0.8325368 0.8446657 0.8740259 1.0248572 1.0456406 1.0674657 1.0895337 1.1350036 1.2230356 1.2421697 1.2947657 1.3094665 1.3483492 1.3602519 1.4150653 1.4694150 1.5371489 1.5401224 1.6189429 1.6830759 1.7192705 1.7314524 1.8019768 1.8151379 1.8522694 1.8863754 1.9707266 1.9822162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2078.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 551.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.35556 2570 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142060 -6.5142053 -6.5141751 -6.5141738 -6.5119818 -6.5119766 -6.5116684 -6.5116652 -6.5045788 -6.5045681 -6.5044947 -6.5044795 -5.7618610 -5.7618601 -3.3046786 -3.3046766 -3.2771405 -3.2771394 -3.2564280 -3.2564273 -1.5116549 -1.5114538 -1.5110504 -1.5107733 -1.5074722 -1.5072811 -1.5043471 -1.5041963 -1.5038991 -1.5037452 -1.5028022 -1.5027898 -1.5022482 -1.5020521 -1.5002006 -1.5000845 -1.4987769 -1.4986565 -1.4968898 -1.4967430 -0.1502595 -0.0953461 0.0023359 0.0194769 0.2678167 0.2944416 0.3305508 0.3433912 0.3824289 0.3956792 0.4335107 0.4426940 0.4831276 0.4927782 0.5021807 0.5052738 0.5427166 0.5571050 0.6579147 0.6652646 0.6833338 0.7231882 0.7698822 0.8331830 0.8502233 0.8741845 1.0260918 1.0306934 1.0701376 1.0906289 1.1329415 1.1993431 1.2491182 1.2852715 1.3001526 1.3318715 1.3525476 1.4012880 1.4465883 1.5156359 1.5462330 1.5929969 1.6597892 1.7228025 1.7402293 1.7897800 1.8596915 1.8660193 1.9311695 1.9932313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.37778 2571 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142138 -6.5142102 -6.5141799 -6.5141789 -6.5119808 -6.5119747 -6.5116687 -6.5116652 -6.5045794 -6.5045684 -6.5044926 -6.5044785 -5.7618574 -5.7618566 -3.3047412 -3.3047400 -3.2771346 -3.2771340 -3.2564231 -3.2564224 -1.5115807 -1.5112053 -1.5111636 -1.5107701 -1.5075607 -1.5074317 -1.5044478 -1.5043503 -1.5040292 -1.5038898 -1.5024404 -1.5023649 -1.5021391 -1.5019652 -1.4999695 -1.4998076 -1.4987358 -1.4986315 -1.4968949 -1.4967551 -0.1358553 -0.0847982 0.0136077 0.0272390 0.2557725 0.2873309 0.3297210 0.3389575 0.3643069 0.3979537 0.4282903 0.4370233 0.4821869 0.4889441 0.4987938 0.5045345 0.5410993 0.5570188 0.6576621 0.6640946 0.6862778 0.7204026 0.7639772 0.8310264 0.8596965 0.8746580 1.0163043 1.0306343 1.0717124 1.0935880 1.1298877 1.1799109 1.2544240 1.2688064 1.2933278 1.3165320 1.3494637 1.3961048 1.4276192 1.4925191 1.5534376 1.5704523 1.6360424 1.7228282 1.7481761 1.7778919 1.8777624 1.9071049 1.9758034 1.9979733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 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 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.40000 2572 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142151 -6.5141867 -6.5141831 -6.5119779 -6.5119744 -6.5116677 -6.5116646 -6.5045776 -6.5045679 -6.5044901 -6.5044764 -5.7618542 -5.7618535 -3.3047957 -3.3047944 -3.2771293 -3.2771288 -3.2564182 -3.2564173 -1.5115361 -1.5112818 -1.5110126 -1.5106993 -1.5076427 -1.5075395 -1.5045078 -1.5044368 -1.5041765 -1.5039779 -1.5023110 -1.5021298 -1.5018856 -1.5017535 -1.4997012 -1.4996013 -1.4986883 -1.4985860 -1.4968874 -1.4967597 -0.1213511 -0.0753283 0.0240388 0.0334939 0.2447401 0.2784430 0.3147107 0.3457675 0.3502574 0.4032926 0.4247108 0.4326426 0.4788350 0.4857893 0.4966990 0.5032728 0.5402022 0.5562358 0.6579919 0.6635882 0.6895082 0.7171686 0.7592747 0.8277299 0.8700852 0.8753761 1.0093349 1.0303912 1.0744190 1.0947819 1.1259182 1.1676847 1.2481921 1.2569887 1.2886674 1.3051788 1.3466457 1.3948593 1.4165996 1.4723063 1.5397089 1.5694819 1.6141139 1.7160472 1.7549707 1.7730135 1.8895377 1.9514832 1.9856007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4124.242 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1832.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.42222 2573 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142210 -6.5141920 -6.5141879 -6.5119756 -6.5119735 -6.5116667 -6.5116649 -6.5045775 -6.5045668 -6.5044870 -6.5044748 -5.7618516 -5.7618511 -3.3048410 -3.3048397 -3.2771250 -3.2771247 -3.2564139 -3.2564136 -1.5115957 -1.5113616 -1.5108750 -1.5105963 -1.5077638 -1.5076269 -1.5045642 -1.5045105 -1.5042280 -1.5040955 -1.5022623 -1.5020367 -1.5015748 -1.5015176 -1.4995018 -1.4994286 -1.4986453 -1.4985137 -1.4968758 -1.4967605 -0.1070892 -0.0677057 0.0330539 0.0379728 0.2368501 0.2708101 0.2986893 0.3279635 0.3623629 0.4096816 0.4226934 0.4294766 0.4739086 0.4822248 0.4958831 0.5016685 0.5400735 0.5547959 0.6586249 0.6635580 0.6921036 0.7138342 0.7574075 0.8220450 0.8767574 0.8806952 1.0070731 1.0269744 1.0806677 1.0878775 1.1254639 1.1625061 1.2291691 1.2554776 1.2766143 1.3071083 1.3415051 1.3939922 1.4123885 1.4593951 1.5178140 1.5711768 1.6008629 1.7030900 1.7603810 1.7745576 1.9013298 1.9763444 1.9891803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.44444 2574 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142273 -6.5141982 -6.5141961 -6.5119767 -6.5119743 -6.5116676 -6.5116662 -6.5045793 -6.5045686 -6.5044878 -6.5044768 -5.7618497 -5.7618493 -3.3048765 -3.3048750 -3.2771221 -3.2771216 -3.2564120 -3.2564112 -1.5116638 -1.5114767 -1.5107712 -1.5105204 -1.5078285 -1.5077336 -1.5046535 -1.5046112 -1.5043380 -1.5042763 -1.5022617 -1.5020193 -1.5013613 -1.5012999 -1.4993562 -1.4993069 -1.4986528 -1.4985186 -1.4968753 -1.4967970 -0.0935465 -0.0628542 0.0397528 0.0410896 0.2329357 0.2661678 0.2835473 0.3109245 0.3743642 0.4145743 0.4221072 0.4280468 0.4687548 0.4778576 0.4958071 0.5000149 0.5406237 0.5528773 0.6593125 0.6637666 0.6939327 0.7102355 0.7596333 0.8134053 0.8802985 0.8893531 1.0085527 1.0220550 1.0742763 1.0901075 1.1288250 1.1601396 1.2141036 1.2511967 1.2634405 1.3176488 1.3322565 1.3967289 1.4050034 1.4582484 1.4984542 1.5567485 1.6061029 1.6872764 1.7646105 1.7784233 1.9130976 1.9676265 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3762.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1881.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.46667 2575 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142319 -6.5142017 -6.5142008 -6.5119785 -6.5119752 -6.5116693 -6.5116670 -6.5045807 -6.5045703 -6.5044897 -6.5044766 -5.7618483 -5.7618481 -3.3049004 -3.3048995 -3.2771201 -3.2771197 -3.2564105 -3.2564100 -1.5117116 -1.5115716 -1.5107134 -1.5104653 -1.5079053 -1.5078116 -1.5047178 -1.5046816 -1.5044208 -1.5043597 -1.5022508 -1.5020219 -1.5012052 -1.5011520 -1.4992606 -1.4992279 -1.4986314 -1.4985494 -1.4968713 -1.4968490 -0.0813784 -0.0616500 0.0418641 0.0451558 0.2327688 0.2640185 0.2724661 0.2956169 0.3847846 0.4160377 0.4219219 0.4291757 0.4651163 0.4729793 0.4960892 0.4985664 0.5416277 0.5508362 0.6598666 0.6640135 0.6954916 0.7065163 0.7656374 0.8029149 0.8843462 0.8955989 1.0123619 1.0179471 1.0601364 1.1007845 1.1321275 1.1558856 1.2074714 1.2386702 1.2605662 1.3212424 1.3325776 1.3840663 1.4128836 1.4573513 1.4901038 1.5370816 1.6184319 1.6709703 1.7676270 1.7820325 1.9247296 1.9577865 1.9998167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4196.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1865.013 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.13636 0.48889 2576 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142360 -6.5142330 -6.5142025 -6.5142011 -6.5119772 -6.5119752 -6.5116679 -6.5116672 -6.5045808 -6.5045701 -6.5044869 -6.5044763 -5.7618476 -5.7618475 -3.3049118 -3.3049114 -3.2771187 -3.2771186 -3.2564091 -3.2564090 -1.5117296 -1.5115914 -1.5106762 -1.5104321 -1.5078897 -1.5078441 -1.5047212 -1.5047076 -1.5044262 -1.5043891 -1.5022434 -1.5020158 -1.5011165 -1.5010715 -1.4991996 -1.4991756 -1.4986157 -1.4985503 -1.4968589 -1.4968117 -0.0714442 -0.0645357 0.0424950 0.0474498 0.2346195 0.2588704 0.2734438 0.2831685 0.3914634 0.4156766 0.4216397 0.4304556 0.4648655 0.4682971 0.4966261 0.4974368 0.5425907 0.5493133 0.6601728 0.6641713 0.6969623 0.7036145 0.7729476 0.7933468 0.8871624 0.8986984 1.0148056 1.0174038 1.0502462 1.1091050 1.1344388 1.1494313 1.2105656 1.2252198 1.2618235 1.3145588 1.3486215 1.3664427 1.4275364 1.4444312 1.4995058 1.5180927 1.6308928 1.6568191 1.7692525 1.7841078 1.9359201 1.9475714 1.9966960 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1957.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.00000 2577 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141002 -6.5140872 -6.5140732 -6.5140583 -6.5119996 -6.5119926 -6.5116840 -6.5116762 -6.5045898 -6.5045825 -6.5045392 -6.5044975 -5.7619171 -5.7619150 -3.3036993 -3.3036942 -3.2772334 -3.2772320 -3.2565123 -3.2565109 -1.5162867 -1.5161378 -1.5103137 -1.5101500 -1.5086396 -1.5081590 -1.5054957 -1.5052017 -1.5037783 -1.5034860 -1.5026355 -1.5022265 -1.5019725 -1.5018594 -1.5012876 -1.5012062 -1.4993402 -1.4991062 -1.4969409 -1.4966241 -0.2722487 -0.2034321 -0.1213160 -0.0835094 0.1998442 0.2427659 0.3503962 0.4497840 0.4849523 0.4946716 0.5002088 0.5059336 0.5070987 0.5138785 0.5171775 0.5317667 0.5469694 0.5570785 0.7424989 0.7744801 0.8128928 0.8274398 0.8962955 0.9243947 0.9593798 0.9819695 1.0044918 1.0784705 1.1481544 1.1553938 1.2007871 1.2291173 1.3109329 1.3504565 1.4172422 1.4180055 1.4489173 1.4624301 1.5081984 1.5791555 1.5848777 1.5944742 1.6663511 1.7014457 1.7127744 1.7785080 1.7925862 1.8176114 1.8446225 1.8701482 1.8720230 1.8873209 1.8912624 1.9395172 1.9405181 1.9612922 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.02222 2578 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140825 -6.5140747 -6.5140610 -6.5119996 -6.5119887 -6.5116837 -6.5116773 -6.5045893 -6.5045818 -6.5045387 -6.5044983 -5.7619167 -5.7619148 -3.3037045 -3.3037007 -3.2772328 -3.2772316 -3.2565116 -3.2565105 -1.5162663 -1.5160531 -1.5102581 -1.5101080 -1.5086439 -1.5081533 -1.5055317 -1.5051973 -1.5037673 -1.5034688 -1.5026356 -1.5022222 -1.5019413 -1.5019041 -1.5012893 -1.5012141 -1.4993453 -1.4990963 -1.4969027 -1.4966253 -0.2717331 -0.2029551 -0.1208152 -0.0830468 0.2003519 0.2432185 0.3506227 0.4498442 0.4833424 0.4959396 0.4990095 0.5058793 0.5076509 0.5126057 0.5184151 0.5320664 0.5473332 0.5572086 0.7426470 0.7744033 0.8117148 0.8239249 0.8962405 0.9173094 0.9535909 0.9836848 0.9982184 1.0791351 1.1542101 1.1595501 1.2051005 1.2303375 1.3151130 1.3469237 1.4082444 1.4169918 1.4381446 1.4759252 1.5182099 1.5613502 1.5855995 1.6173531 1.6632085 1.6959232 1.7070154 1.7703867 1.7981317 1.8213555 1.8367501 1.8598830 1.8673199 1.8879703 1.9078325 1.9352903 1.9473861 1.9655939 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)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 618.629 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.04444 2579 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140876 -6.5140765 -6.5140680 -6.5120008 -6.5119933 -6.5116836 -6.5116778 -6.5045894 -6.5045834 -6.5045403 -6.5044995 -5.7619158 -5.7619138 -3.3037225 -3.3037186 -3.2772312 -3.2772300 -3.2565104 -3.2565091 -1.5161756 -1.5159632 -1.5101338 -1.5100044 -1.5087079 -1.5082831 -1.5055881 -1.5052329 -1.5037386 -1.5034596 -1.5026342 -1.5022097 -1.5020014 -1.5019700 -1.5013657 -1.5012785 -1.4993470 -1.4990946 -1.4969129 -1.4966794 -0.2701870 -0.2015257 -0.1193141 -0.0816624 0.2018715 0.2445718 0.3512934 0.4499975 0.4798192 0.4964655 0.4984367 0.5048141 0.5091697 0.5105491 0.5204744 0.5327548 0.5482302 0.5577265 0.7430476 0.7737055 0.8044202 0.8188414 0.8950837 0.8997418 0.9384828 0.9812363 0.9871694 1.0807943 1.1626747 1.1761555 1.2171981 1.2356789 1.3240387 1.3323192 1.4025032 1.4074072 1.4307483 1.4844262 1.5313478 1.5656017 1.5859285 1.6313104 1.6618456 1.6888800 1.6935295 1.7586779 1.7929412 1.8133461 1.8309071 1.8494884 1.8688307 1.8920461 1.9199785 1.9386358 1.9526181 1.9877921 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1898.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.06667 2580 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140914 -6.5140784 -6.5140752 -6.5119992 -6.5119936 -6.5116826 -6.5116733 -6.5045865 -6.5045808 -6.5045390 -6.5044985 -5.7619141 -5.7619121 -3.3037517 -3.3037472 -3.2772287 -3.2772272 -3.2565076 -3.2565059 -1.5160160 -1.5158010 -1.5099610 -1.5098458 -1.5087940 -1.5083816 -1.5056250 -1.5052748 -1.5036725 -1.5033962 -1.5026247 -1.5021787 -1.5020512 -1.5019974 -1.5014248 -1.5013076 -1.4993001 -1.4990938 -1.4968997 -1.4966806 -0.2676128 -0.1991478 -0.1168151 -0.0793594 0.2043968 0.2468116 0.3523766 0.4501639 0.4756145 0.4936082 0.5005237 0.5033329 0.5082956 0.5109114 0.5226102 0.5334218 0.5490043 0.5589950 0.7434910 0.7694801 0.7915323 0.8173473 0.8740936 0.8936503 0.9193929 0.9573116 0.9906011 1.0828785 1.1670737 1.2020892 1.2282781 1.2534601 1.3064138 1.3303090 1.3907654 1.4104736 1.4361627 1.4725081 1.5563077 1.5807898 1.5870611 1.6164461 1.6581006 1.6894419 1.6961947 1.7452882 1.7809905 1.7916655 1.8141809 1.8496876 1.8855333 1.8921879 1.9195211 1.9522968 1.9728301 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) : 0.1 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 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3686.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1890.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.08889 2581 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140943 -6.5140817 -6.5140796 -6.5119984 -6.5119948 -6.5116818 -6.5116740 -6.5045862 -6.5045809 -6.5045374 -6.5044989 -5.7619118 -5.7619099 -3.3037908 -3.3037876 -3.2772249 -3.2772242 -3.2565044 -3.2565028 -1.5157835 -1.5155369 -1.5096739 -1.5095680 -1.5089040 -1.5084694 -1.5056728 -1.5053646 -1.5035918 -1.5033423 -1.5026156 -1.5021799 -1.5020826 -1.5020582 -1.5015292 -1.5013890 -1.4992786 -1.4990739 -1.4969131 -1.4966902 -0.2640144 -0.1958287 -0.1133245 -0.0761470 0.2079141 0.2499121 0.3538154 0.4501694 0.4712575 0.4907311 0.4994193 0.5038499 0.5063943 0.5120696 0.5247122 0.5337469 0.5488959 0.5612420 0.7426130 0.7563304 0.7849767 0.8161985 0.8480878 0.8803728 0.9076295 0.9292779 0.9938404 1.0849960 1.1682294 1.2202744 1.2444553 1.2780386 1.2851536 1.3209977 1.3961222 1.3974317 1.4499135 1.4770541 1.5636209 1.5864325 1.5885800 1.6086072 1.6426603 1.6943186 1.7107227 1.7348989 1.7662616 1.7718864 1.8065618 1.8362463 1.8918562 1.9044295 1.9294437 1.9653367 1.9866140 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3624.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.11111 2582 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140981 -6.5140856 -6.5140831 -6.5119965 -6.5119920 -6.5116802 -6.5116734 -6.5045843 -6.5045797 -6.5045341 -6.5044981 -5.7619090 -5.7619071 -3.3038399 -3.3038372 -3.2772200 -3.2772191 -3.2565000 -3.2564986 -1.5154984 -1.5152290 -1.5092952 -1.5092370 -1.5089411 -1.5085569 -1.5057475 -1.5054565 -1.5035040 -1.5032498 -1.5025908 -1.5022276 -1.5021170 -1.5020363 -1.5016370 -1.5014908 -1.4992449 -1.4990427 -1.4969008 -1.4966923 -0.2593979 -0.1915786 -0.1088503 -0.0720379 0.2124045 0.2538339 0.3555325 0.4496664 0.4672034 0.4879276 0.4963018 0.5033713 0.5062091 0.5123921 0.5267086 0.5335615 0.5477800 0.5640001 0.7302065 0.7487604 0.7823549 0.8107871 0.8270759 0.8571677 0.8992093 0.9055769 0.9969759 1.0868972 1.1651601 1.2201898 1.2540057 1.2795358 1.2943167 1.3275203 1.3728520 1.4078550 1.4691950 1.4982930 1.5407800 1.5818124 1.5901288 1.6036019 1.6436600 1.6962449 1.7139030 1.7231504 1.7619766 1.7678357 1.8064622 1.8217448 1.8970272 1.9097264 1.9469353 1.9690451 1.9795629 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)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.13333 2583 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141071 -6.5140944 -6.5140907 -6.5119962 -6.5119911 -6.5116776 -6.5116731 -6.5045832 -6.5045778 -6.5045319 -6.5044976 -5.7619056 -5.7619039 -3.3038985 -3.3038957 -3.2772144 -3.2772136 -3.2564942 -3.2564936 -1.5151055 -1.5149378 -1.5092600 -1.5089949 -1.5086925 -1.5086377 -1.5058609 -1.5055349 -1.5034020 -1.5031810 -1.5025582 -1.5023525 -1.5021642 -1.5019822 -1.5017449 -1.5016197 -1.4992170 -1.4989924 -1.4969022 -1.4966972 -0.2537717 -0.1864123 -0.1034042 -0.0670501 0.2178410 0.2585201 0.3574191 0.4480801 0.4640527 0.4849917 0.4923914 0.5010324 0.5067204 0.5114207 0.5283934 0.5328918 0.5461053 0.5663924 0.7106834 0.7481629 0.7738952 0.7999983 0.8147628 0.8377968 0.8689167 0.9056670 1.0000945 1.0883035 1.1556648 1.2118532 1.2439630 1.2699445 1.3242724 1.3310035 1.3736390 1.4169880 1.4898692 1.5073192 1.5229197 1.5766729 1.5864243 1.5947445 1.6451060 1.6891652 1.7022918 1.7218075 1.7629355 1.7872315 1.8040683 1.8211341 1.8989930 1.9179631 1.9451778 1.9598907 1.9804363 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.15556 2584 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5141114 -6.5141019 -6.5140937 -6.5119920 -6.5119874 -6.5116756 -6.5116726 -6.5045796 -6.5045750 -6.5045286 -6.5044962 -5.7619017 -5.7619001 -3.3039644 -3.3039619 -3.2772076 -3.2772073 -3.2564881 -3.2564876 -1.5147526 -1.5145618 -1.5093538 -1.5089852 -1.5083036 -1.5082180 -1.5059912 -1.5056378 -1.5033202 -1.5031042 -1.5025642 -1.5024484 -1.5021488 -1.5019051 -1.5018422 -1.5017317 -1.4991817 -1.4989499 -1.4968941 -1.4966465 -0.2471469 -0.1803496 -0.0970012 -0.0612089 0.2241854 0.2638891 0.3593400 0.4449013 0.4622689 0.4810166 0.4878296 0.4977972 0.5052779 0.5097152 0.5294027 0.5320170 0.5446229 0.5675767 0.6933211 0.7463554 0.7564851 0.7939115 0.7986336 0.8318603 0.8401526 0.9060783 1.0031905 1.0888040 1.1396057 1.1991373 1.2357790 1.2627793 1.2999184 1.3707551 1.3900440 1.4288234 1.4887759 1.4951446 1.5217042 1.5776678 1.5905616 1.5939808 1.6385107 1.6755810 1.6873834 1.7281987 1.7772943 1.7906412 1.8080152 1.8456428 1.8925158 1.9248929 1.9364219 1.9435438 1.9959708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.987 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.17778 2585 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141290 -6.5141194 -6.5141101 -6.5141043 -6.5119929 -6.5119884 -6.5116756 -6.5116728 -6.5045809 -6.5045738 -6.5045290 -6.5044970 -5.7618975 -5.7618960 -3.3040381 -3.3040354 -3.2772007 -3.2772005 -3.2564827 -3.2564816 -1.5143797 -1.5142044 -1.5095776 -1.5091562 -1.5078005 -1.5077450 -1.5061465 -1.5057835 -1.5032767 -1.5030743 -1.5026997 -1.5025876 -1.5021002 -1.5020524 -1.5019049 -1.5017849 -1.4991626 -1.4989206 -1.4969455 -1.4966592 -0.2395383 -0.1734168 -0.0896641 -0.0545486 0.2313839 0.2698198 0.3611213 0.4401826 0.4616112 0.4733675 0.4833387 0.4930011 0.5021581 0.5080038 0.5293810 0.5309502 0.5440059 0.5669360 0.6798898 0.7367068 0.7423060 0.7748770 0.7987088 0.8138466 0.8331184 0.9060862 1.0061152 1.0877766 1.1204488 1.1836775 1.2335990 1.2469619 1.2861672 1.3860941 1.4112855 1.4309223 1.4821721 1.4957025 1.5074601 1.5686432 1.5981400 1.6061820 1.6357334 1.6688013 1.6858130 1.7285087 1.7746129 1.8031733 1.8228008 1.8764374 1.8873147 1.9184544 1.9209726 1.9447947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1882.368 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.20000 2586 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141417 -6.5141299 -6.5141243 -6.5141177 -6.5119949 -6.5119905 -6.5116775 -6.5116731 -6.5045824 -6.5045755 -6.5045282 -6.5044981 -5.7618931 -5.7618917 -3.3041163 -3.3041155 -3.2771939 -3.2771933 -3.2564764 -3.2564762 -1.5139881 -1.5138469 -1.5098033 -1.5094307 -1.5072872 -1.5072001 -1.5063240 -1.5059567 -1.5033140 -1.5031093 -1.5028727 -1.5026857 -1.5022964 -1.5021231 -1.5019268 -1.5016863 -1.4991465 -1.4988955 -1.4969611 -1.4967121 -0.2309649 -0.1656485 -0.0814194 -0.0471152 0.2393586 0.2761383 0.3625545 0.4340530 0.4599648 0.4616227 0.4788910 0.4873482 0.4994186 0.5052839 0.5279292 0.5294386 0.5444599 0.5644089 0.6706050 0.7232408 0.7284521 0.7591380 0.7937022 0.8026349 0.8352756 0.9051566 1.0085457 1.0845499 1.1019705 1.1690062 1.2189614 1.2361149 1.2870207 1.3743959 1.4072906 1.4373270 1.4820335 1.4905208 1.5101682 1.5603194 1.5919836 1.6057002 1.6544528 1.6669245 1.7037779 1.7349776 1.7631516 1.8138365 1.8326526 1.8808819 1.9006696 1.9086892 1.9286379 1.9520307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.22222 2587 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141361 -6.5141300 -6.5141262 -6.5119928 -6.5119892 -6.5116756 -6.5116724 -6.5045806 -6.5045745 -6.5045242 -6.5044967 -5.7618883 -5.7618872 -3.3041982 -3.3041977 -3.2771862 -3.2771854 -3.2564695 -3.2564692 -1.5135685 -1.5134602 -1.5099905 -1.5096243 -1.5068068 -1.5066338 -1.5063473 -1.5060367 -1.5034226 -1.5032039 -1.5028869 -1.5027111 -1.5024775 -1.5021724 -1.5017383 -1.5015213 -1.4990968 -1.4988492 -1.4969628 -1.4967215 -0.2214512 -0.1570899 -0.0723048 -0.0389707 0.2479883 0.2825734 0.3633918 0.4255218 0.4438929 0.4606907 0.4733635 0.4822090 0.4957358 0.5023014 0.5245886 0.5275600 0.5456736 0.5607480 0.6649156 0.7096270 0.7159896 0.7427287 0.7862058 0.8044638 0.8384866 0.9027819 1.0099508 1.0787128 1.0871204 1.1573262 1.1887848 1.2410627 1.2915323 1.3569658 1.3816285 1.4350496 1.4645350 1.4883792 1.5212312 1.5608877 1.5789269 1.6233230 1.6490028 1.6926650 1.7158122 1.7504808 1.7663370 1.8144405 1.8300415 1.8734002 1.8916330 1.9230669 1.9594590 1.9736492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.24444 2588 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141615 -6.5141447 -6.5141378 -6.5141349 -6.5119922 -6.5119880 -6.5116747 -6.5116710 -6.5045788 -6.5045718 -6.5045199 -6.5044947 -5.7618835 -5.7618825 -3.3042820 -3.3042818 -3.2771783 -3.2771775 -3.2564618 -3.2564616 -1.5131818 -1.5130817 -1.5102027 -1.5098343 -1.5067930 -1.5063961 -1.5059212 -1.5058210 -1.5035375 -1.5033438 -1.5029158 -1.5027060 -1.5025938 -1.5021999 -1.5015276 -1.5013317 -1.4990490 -1.4988105 -1.4969656 -1.4967271 -0.2110301 -0.1478025 -0.0623707 -0.0302004 0.2570627 0.2887026 0.3633334 0.4110732 0.4305303 0.4566829 0.4674461 0.4778282 0.4891854 0.5010763 0.5199189 0.5246871 0.5471941 0.5571589 0.6619467 0.6946429 0.7087665 0.7280429 0.7838083 0.8073347 0.8423030 0.8985774 1.0097500 1.0714708 1.0774648 1.1468726 1.1611438 1.2470794 1.2943424 1.3392090 1.3563855 1.4154876 1.4543874 1.4707341 1.5145782 1.5506410 1.5977144 1.6456441 1.6590430 1.6866848 1.7400426 1.7642311 1.7711556 1.8256854 1.8382686 1.8552968 1.8751884 1.9557386 1.9775507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.26667 2589 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141661 -6.5141543 -6.5141400 -6.5141376 -6.5119885 -6.5119840 -6.5116709 -6.5116675 -6.5045777 -6.5045693 -6.5045124 -6.5044883 -5.7618786 -5.7618776 -3.3043661 -3.3043654 -3.2771698 -3.2771690 -3.2564544 -3.2564538 -1.5127604 -1.5126545 -1.5103732 -1.5100364 -1.5069038 -1.5064703 -1.5052726 -1.5051963 -1.5036609 -1.5034664 -1.5030091 -1.5028391 -1.5025620 -1.5021685 -1.5012840 -1.5010924 -1.4989870 -1.4987362 -1.4969276 -1.4966637 -0.1997431 -0.1378658 -0.0516842 -0.0209192 0.2661593 0.2938728 0.3620145 0.3914609 0.4215015 0.4462855 0.4625342 0.4739310 0.4821248 0.5009628 0.5144591 0.5207272 0.5485763 0.5545560 0.6607224 0.6827424 0.6998870 0.7212197 0.7823491 0.8113609 0.8461481 0.8926312 1.0079485 1.0667917 1.0712160 1.1262979 1.1470107 1.2530195 1.2886346 1.3245876 1.3380744 1.3913948 1.4414715 1.4505819 1.5053490 1.5265135 1.6212037 1.6516931 1.6836038 1.6972658 1.7342601 1.7690422 1.7895240 1.8373226 1.8467033 1.8578980 1.8739115 1.9741262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.28889 2590 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141746 -6.5141662 -6.5141548 -6.5141464 -6.5119861 -6.5119815 -6.5116688 -6.5116648 -6.5045748 -6.5045654 -6.5045103 -6.5044867 -5.7618739 -5.7618728 -3.3044505 -3.3044481 -3.2771614 -3.2771607 -3.2564475 -3.2564460 -1.5124229 -1.5122656 -1.5105857 -1.5102538 -1.5070598 -1.5066609 -1.5047323 -1.5046339 -1.5037809 -1.5036085 -1.5032256 -1.5030172 -1.5024971 -1.5021512 -1.5010044 -1.5008200 -1.4989198 -1.4986835 -1.4968814 -1.4966980 -0.1876463 -0.1273904 -0.0403374 -0.0112859 0.2742626 0.2972524 0.3588141 0.3720867 0.4139623 0.4315105 0.4566560 0.4677793 0.4789583 0.5009604 0.5090826 0.5159718 0.5490893 0.5535447 0.6601183 0.6746281 0.6907926 0.7206517 0.7800697 0.8169887 0.8488471 0.8860145 1.0055834 1.0658981 1.0669684 1.1014585 1.1400338 1.2557237 1.2733641 1.3118427 1.3295815 1.3712563 1.4207179 1.4328141 1.4996009 1.5047466 1.6078472 1.6695293 1.7060417 1.7120390 1.7267041 1.7784657 1.7931569 1.8311816 1.8557637 1.8775393 1.9124171 1.9889609 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) : 0.1 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 15 701 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)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4305.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.31111 2591 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141792 -6.5141644 -6.5141542 -6.5119850 -6.5119776 -6.5116692 -6.5116646 -6.5045764 -6.5045626 -6.5045067 -6.5044835 -5.7618693 -5.7618683 -3.3045314 -3.3045293 -3.2771536 -3.2771529 -3.2564406 -3.2564392 -1.5121375 -1.5119501 -1.5107252 -1.5104472 -1.5072252 -1.5068567 -1.5043256 -1.5041606 -1.5038647 -1.5036232 -1.5034108 -1.5031776 -1.5024081 -1.5021227 -1.5007305 -1.5005685 -1.4988693 -1.4986601 -1.4968744 -1.4967002 -0.1748135 -0.1165248 -0.0284558 -0.0015166 0.2786369 0.2986395 0.3514687 0.3584699 0.4067958 0.4154200 0.4498016 0.4594469 0.4792523 0.4995745 0.5054925 0.5109397 0.5483390 0.5541098 0.6591864 0.6698013 0.6853505 0.7218644 0.7768674 0.8242160 0.8484300 0.8810753 1.0039920 1.0612552 1.0680367 1.0820509 1.1331802 1.2405442 1.2693976 1.3010933 1.3171196 1.3625783 1.3979037 1.4178668 1.4753551 1.5074676 1.5856410 1.6754038 1.6862323 1.7345847 1.7464241 1.7711498 1.8070216 1.8352470 1.8647717 1.9219071 1.9474812 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) : 0.1 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 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 558.969 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.33333 2592 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141894 -6.5141710 -6.5141660 -6.5119845 -6.5119777 -6.5116689 -6.5116653 -6.5045772 -6.5045627 -6.5045036 -6.5044831 -5.7618649 -5.7618640 -3.3046075 -3.3046063 -3.2771464 -3.2771460 -3.2564335 -3.2564330 -1.5118767 -1.5116665 -1.5108908 -1.5106479 -1.5073310 -1.5070943 -1.5042667 -1.5041071 -1.5038316 -1.5036103 -1.5032586 -1.5031529 -1.5023349 -1.5020929 -1.5004650 -1.5003085 -1.4988230 -1.4986431 -1.4968847 -1.4967385 -0.1613424 -0.1054731 -0.0162130 0.0080986 0.2749970 0.2987003 0.3433816 0.3500107 0.3940401 0.4064042 0.4429442 0.4511769 0.4804309 0.4959151 0.5044210 0.5063345 0.5471006 0.5550963 0.6580406 0.6668632 0.6844109 0.7226965 0.7733059 0.8324038 0.8441947 0.8795032 1.0038412 1.0477695 1.0709993 1.0759333 1.1261288 1.2160290 1.2731613 1.2872072 1.3020734 1.3592259 1.3779023 1.4097340 1.4517259 1.5141964 1.5616723 1.6569868 1.6838417 1.7235917 1.7533756 1.7836490 1.8159234 1.8658532 1.8862818 1.9637114 1.9775872 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) : 0.1 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 15 700 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)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2540.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.18182 0.35556 2593 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142071 -6.5142050 -6.5141762 -6.5141728 -6.5119815 -6.5119763 -6.5116694 -6.5116651 -6.5045770 -6.5045640 -6.5044994 -6.5044812 -5.7618609 -5.7618601 -3.3046781 -3.3046769 -3.2771399 -3.2771393 -3.2564278 -3.2564271 -1.5117191 -1.5114370 -1.5109980 -1.5107463 -1.5074837 -1.5072982 -1.5043622 -1.5042493 -1.5039119 -1.5037810 -1.5028059 -1.5027839 -1.5022517 -1.5020412 -1.5002130 -1.5000686 -1.4987597 -1.4986028 -1.4968811 -1.4967568 -0.1473661 -0.0945216 -0.0038468 0.0171789 0.2643389 0.2947900 0.3393148 0.3433859 0.3764818 0.4056542 0.4368457 0.4439887 0.4813909 0.4917801 0.5016949 0.5047242 0.5458021 0.5558668 0.6573789 0.6650110 0.6866565 0.7222643 0.7697617 0.8346129 0.8449100 0.8797518 1.0049292 1.0326157 1.0702544 1.0805651 1.1199391 1.1916069 1.2658081 1.2776318 1.2918074 1.3449962 1.3703073 1.4100087 1.4317985 1.5227969 1.5378275 1.6311043 1.6857272 1.7024687 1.7587173 1.7701732 1.8613114 1.8789697 1.9291951 1.9887936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.18182 0.37778 2594 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142140 -6.5142090 -6.5141805 -6.5141775 -6.5119800 -6.5119771 -6.5116685 -6.5116643 -6.5045754 -6.5045645 -6.5044974 -6.5044786 -5.7618572 -5.7618565 -3.3047408 -3.3047398 -3.2771342 -3.2771334 -3.2564227 -3.2564215 -1.5116154 -1.5112281 -1.5111225 -1.5107308 -1.5075727 -1.5074460 -1.5044503 -1.5043506 -1.5040286 -1.5039250 -1.5024774 -1.5023761 -1.5020960 -1.5019651 -1.4999528 -1.4998056 -1.4987290 -1.4985708 -1.4968918 -1.4967554 -0.1330661 -0.0840693 0.0083129 0.0252605 0.2514283 0.2864205 0.3252141 0.3504383 0.3585918 0.4089228 0.4320647 0.4382155 0.4812866 0.4878352 0.4986839 0.5041890 0.5446323 0.5561738 0.6573986 0.6640978 0.6903778 0.7207248 0.7661439 0.8288832 0.8547402 0.8796678 1.0062302 1.0215216 1.0674776 1.0885372 1.1151176 1.1697363 1.2429094 1.2789820 1.2830992 1.3276842 1.3671183 1.4101326 1.4246925 1.5151576 1.5328184 1.6057993 1.6709459 1.6933907 1.7525950 1.7695363 1.8887155 1.9085130 1.9717337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.18182 0.40000 2595 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142152 -6.5141857 -6.5141825 -6.5119777 -6.5119772 -6.5116688 -6.5116666 -6.5045778 -6.5045648 -6.5044953 -6.5044782 -5.7618541 -5.7618535 -3.3047959 -3.3047945 -3.2771296 -3.2771286 -3.2564184 -3.2564173 -1.5116065 -1.5112864 -1.5110053 -1.5106565 -1.5076600 -1.5075854 -1.5045491 -1.5044735 -1.5041534 -1.5040745 -1.5023478 -1.5021148 -1.5018505 -1.5017632 -1.4997148 -1.4996272 -1.4986913 -1.4985686 -1.4968963 -1.4967674 -0.1186960 -0.0746688 0.0198223 0.0318577 0.2396132 0.2767593 0.3089290 0.3407905 0.3607767 0.4144165 0.4289055 0.4338714 0.4792844 0.4842131 0.4969294 0.5032313 0.5437836 0.5559126 0.6579252 0.6638943 0.6942434 0.7189194 0.7625559 0.8235048 0.8655172 0.8786819 1.0063685 1.0155257 1.0651912 1.0962763 1.1108978 1.1529543 1.2212238 1.2681781 1.2784548 1.3197140 1.3585172 1.4094924 1.4310802 1.4962602 1.5430313 1.5819575 1.6473809 1.6865953 1.7474258 1.7737614 1.8986908 1.9513691 1.9888968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.18182 0.42222 2596 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142260 -6.5142228 -6.5141946 -6.5141876 -6.5119774 -6.5119749 -6.5116677 -6.5116668 -6.5045765 -6.5045647 -6.5044931 -6.5044770 -5.7618516 -5.7618511 -3.3048413 -3.3048403 -3.2771252 -3.2771243 -3.2564146 -3.2564134 -1.5116321 -1.5114002 -1.5108749 -1.5105863 -1.5077710 -1.5076835 -1.5046411 -1.5045773 -1.5042894 -1.5041316 -1.5022917 -1.5020296 -1.5015693 -1.5015102 -1.4995324 -1.4994387 -1.4986554 -1.4985110 -1.4968972 -1.4967817 -0.1046072 -0.0670557 0.0301152 0.0366164 0.2307357 0.2683575 0.2923080 0.3233660 0.3721665 0.4194883 0.4275325 0.4316840 0.4754074 0.4806977 0.4963130 0.5018898 0.5434253 0.5550903 0.6586954 0.6641083 0.6972644 0.7174432 0.7602016 0.8178913 0.8759417 0.8777759 1.0056125 1.0125031 1.0663231 1.0929630 1.1145473 1.1425580 1.2024512 1.2540612 1.2685178 1.3234093 1.3458175 1.4172614 1.4331176 1.4866381 1.5479815 1.5651285 1.6237909 1.6743090 1.7489410 1.7768647 1.9082335 1.9771210 1.9919167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2797.520 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.18182 0.44444 2597 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142267 -6.5141972 -6.5141920 -6.5119775 -6.5119752 -6.5116668 -6.5116647 -6.5045780 -6.5045641 -6.5044907 -6.5044770 -5.7618496 -5.7618492 -3.3048762 -3.3048747 -3.2771221 -3.2771210 -3.2564114 -3.2564108 -1.5116764 -1.5114878 -1.5107686 -1.5104594 -1.5078390 -1.5077443 -1.5046730 -1.5046314 -1.5043371 -1.5042250 -1.5022724 -1.5019985 -1.5013428 -1.5012861 -1.4993514 -1.4993139 -1.4986632 -1.4985174 -1.4968772 -1.4967975 -0.0912884 -0.0621120 0.0385406 0.0395274 0.2256219 0.2624824 0.2774638 0.3068830 0.3832905 0.4207807 0.4265923 0.4346861 0.4707228 0.4768129 0.4963243 0.5004056 0.5436024 0.5538342 0.6594877 0.6644822 0.6992271 0.7158494 0.7609011 0.8107016 0.8781687 0.8849982 1.0033825 1.0121274 1.0706948 1.0819911 1.1248471 1.1346235 1.1889354 1.2374102 1.2606531 1.3239558 1.3422375 1.4225145 1.4309578 1.4905573 1.5329214 1.5696762 1.6023807 1.6592171 1.7539943 1.7781508 1.9176089 1.9698228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2497.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.18182 0.46667 2598 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142302 -6.5142005 -6.5141986 -6.5119778 -6.5119751 -6.5116671 -6.5116646 -6.5045783 -6.5045642 -6.5044911 -6.5044768 -5.7618482 -5.7618480 -3.3048998 -3.3048987 -3.2771199 -3.2771189 -3.2564096 -3.2564088 -1.5117170 -1.5115617 -1.5106995 -1.5104047 -1.5078763 -1.5078131 -1.5047074 -1.5047027 -1.5043853 -1.5043598 -1.5022619 -1.5019907 -1.5011936 -1.5011324 -1.4992492 -1.4992269 -1.4986415 -1.4985187 -1.4968711 -1.4968244 -0.0794063 -0.0606856 0.0409527 0.0445165 0.2241512 0.2572001 0.2689988 0.2921546 0.3928520 0.4195883 0.4260104 0.4399110 0.4667538 0.4725247 0.4966342 0.4990339 0.5441817 0.5524335 0.6601125 0.6648190 0.7006919 0.7136040 0.7651600 0.8020762 0.8797859 0.8916217 0.9999835 1.0144798 1.0652378 1.0850688 1.1242626 1.1346064 1.1830652 1.2207763 1.2568604 1.3144300 1.3543136 1.4063428 1.4465236 1.4952187 1.5217688 1.5680705 1.5935219 1.6439848 1.7598507 1.7775816 1.9269300 1.9590854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.18182 0.48889 2599 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142356 -6.5142321 -6.5142024 -6.5142001 -6.5119790 -6.5119754 -6.5116684 -6.5116666 -6.5045799 -6.5045667 -6.5044920 -6.5044792 -5.7618475 -5.7618475 -3.3049119 -3.3049113 -3.2771190 -3.2771183 -3.2564096 -3.2564085 -1.5117416 -1.5115965 -1.5106710 -1.5103917 -1.5078959 -1.5078528 -1.5047601 -1.5047253 -1.5044368 -1.5043895 -1.5022709 -1.5019907 -1.5011137 -1.5010620 -1.4992152 -1.4991843 -1.4986655 -1.4985456 -1.4968821 -1.4968330 -0.0698316 -0.0632272 0.0414879 0.0475879 0.2248651 0.2511073 0.2705947 0.2804693 0.3989235 0.4180863 0.4260644 0.4431388 0.4656414 0.4684014 0.4971549 0.4979419 0.5447645 0.5514006 0.6604536 0.6650074 0.7018406 0.7115973 0.7705315 0.7945806 0.8812608 0.8950432 0.9978472 1.0168650 1.0579141 1.0970117 1.1113285 1.1403934 1.1840695 1.2081447 1.2558053 1.3078667 1.3699274 1.3887726 1.4639637 1.4824628 1.5323265 1.5506025 1.6003603 1.6318982 1.7643739 1.7759292 1.9360750 1.9487704 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)) : 0.100 3686.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1820.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.00000 2600 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141000 -6.5140807 -6.5140758 -6.5140587 -6.5120011 -6.5119935 -6.5116823 -6.5116775 -6.5045883 -6.5045808 -6.5045396 -6.5045024 -5.7619170 -5.7619152 -3.3036979 -3.3036948 -3.2772335 -3.2772322 -3.2565122 -3.2565109 -1.5162705 -1.5160895 -1.5103213 -1.5102174 -1.5086524 -1.5081825 -1.5054818 -1.5052103 -1.5037432 -1.5034035 -1.5027150 -1.5023096 -1.5018481 -1.5018222 -1.5013483 -1.5012453 -1.4992863 -1.4990479 -1.4970326 -1.4966460 -0.2679958 -0.2018590 -0.1311268 -0.0890919 0.2115841 0.2595036 0.3525841 0.4453914 0.4834790 0.4937642 0.4987113 0.5018321 0.5086426 0.5142491 0.5147968 0.5318334 0.5418892 0.5547589 0.7338264 0.7584602 0.8155870 0.8323286 0.8896760 0.9276993 0.9492315 0.9800618 1.0006011 1.0886001 1.1497571 1.1688417 1.2170653 1.2439641 1.3150401 1.3437625 1.4059376 1.4290725 1.4602463 1.4782448 1.5254671 1.5517570 1.5838066 1.5966247 1.6703426 1.7023969 1.7031340 1.7784002 1.7948260 1.7980849 1.8418129 1.8516417 1.8586624 1.8784602 1.8901189 1.9185198 1.9401997 1.9537188 1.9969730 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)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4095.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1820.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.02222 2601 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140824 -6.5140749 -6.5140612 -6.5119998 -6.5119946 -6.5116825 -6.5116745 -6.5045875 -6.5045785 -6.5045408 -6.5045036 -5.7619166 -5.7619148 -3.3037044 -3.3037004 -3.2772329 -3.2772319 -3.2565118 -3.2565104 -1.5162494 -1.5160550 -1.5102564 -1.5101302 -1.5086333 -1.5081967 -1.5054908 -1.5052174 -1.5037262 -1.5034015 -1.5027107 -1.5022916 -1.5018993 -1.5018790 -1.5013395 -1.5012569 -1.4992844 -1.4990550 -1.4970258 -1.4966632 -0.2674817 -0.2013857 -0.1306162 -0.0886254 0.2120786 0.2599404 0.3528016 0.4454691 0.4817324 0.4950956 0.4967102 0.5035184 0.5082863 0.5124073 0.5166904 0.5322724 0.5422665 0.5547411 0.7339939 0.7585863 0.8139572 0.8289998 0.8896434 0.9207952 0.9432598 0.9814904 0.9943149 1.0894032 1.1570124 1.1750288 1.2185042 1.2450429 1.3195642 1.3433020 1.4040801 1.4195637 1.4493523 1.4905544 1.5305743 1.5520348 1.5691349 1.6186874 1.6622283 1.6993077 1.7023052 1.7664775 1.7946085 1.8097549 1.8301744 1.8539476 1.8591908 1.8758551 1.8944883 1.9267130 1.9424185 1.9549788 1.9953959 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1898.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.04444 2602 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5140866 -6.5140758 -6.5140684 -6.5120013 -6.5119917 -6.5116829 -6.5116742 -6.5045856 -6.5045781 -6.5045407 -6.5045047 -5.7619156 -5.7619139 -3.3037224 -3.3037186 -3.2772311 -3.2772308 -3.2565102 -3.2565088 -1.5161718 -1.5159641 -1.5101311 -1.5100435 -1.5086988 -1.5082819 -1.5055632 -1.5052525 -1.5037017 -1.5033749 -1.5027057 -1.5022803 -1.5019394 -1.5018999 -1.5013719 -1.5012860 -1.4992757 -1.4990456 -1.4969834 -1.4966833 -0.2659400 -0.1999673 -0.1290854 -0.0872265 0.2135592 0.2612452 0.3534438 0.4456874 0.4779199 0.4934455 0.4979484 0.5047980 0.5079345 0.5106047 0.5188943 0.5332082 0.5434388 0.5547110 0.7344764 0.7588478 0.8053556 0.8240459 0.8890074 0.9031446 0.9276681 0.9769561 0.9848811 1.0913515 1.1764853 1.1887869 1.2243001 1.2487205 1.3309691 1.3363544 1.3998552 1.4082854 1.4342015 1.4933570 1.5398462 1.5536028 1.5745684 1.6251255 1.6606851 1.6886531 1.7028480 1.7491603 1.7855835 1.8113348 1.8322939 1.8506188 1.8578925 1.8733880 1.9050217 1.9349798 1.9536554 1.9689027 1.9940536 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1898.186 Mflops Seclr4(Backtransform (CPU)) : 0.020 625.073 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.06667 2603 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140879 -6.5140775 -6.5140728 -6.5120008 -6.5119944 -6.5116819 -6.5116741 -6.5045855 -6.5045787 -6.5045410 -6.5045044 -5.7619140 -5.7619123 -3.3037512 -3.3037475 -3.2772284 -3.2772282 -3.2565078 -3.2565063 -1.5159973 -1.5157624 -1.5099471 -1.5098311 -1.5087552 -1.5084017 -1.5055828 -1.5053019 -1.5036434 -1.5033334 -1.5027015 -1.5022489 -1.5020027 -1.5019689 -1.5014548 -1.5013726 -1.4992568 -1.4990367 -1.4969907 -1.4966974 -0.2633730 -0.1976076 -0.1265372 -0.0849012 0.2160163 0.2634013 0.3544743 0.4459756 0.4733603 0.4903307 0.5003781 0.5038715 0.5073593 0.5106919 0.5211681 0.5339085 0.5452119 0.5548154 0.7352050 0.7585953 0.7883162 0.8221528 0.8771716 0.8880484 0.9084724 0.9531444 0.9878769 1.0936251 1.1960907 1.2060811 1.2358910 1.2585692 1.3187733 1.3416340 1.3902944 1.4057264 1.4346460 1.4762207 1.5543140 1.5606621 1.5832082 1.6074214 1.6601570 1.6924399 1.7078173 1.7342354 1.7676066 1.7972335 1.8351455 1.8463405 1.8690424 1.8743324 1.9108352 1.9489324 1.9765240 1.9845131 1.9971235 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) : 0.1 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 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.08889 2604 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140924 -6.5140788 -6.5140769 -6.5119990 -6.5119937 -6.5116808 -6.5116727 -6.5045844 -6.5045770 -6.5045381 -6.5045030 -5.7619117 -5.7619100 -3.3037905 -3.3037867 -3.2772245 -3.2772241 -3.2565042 -3.2565028 -1.5157626 -1.5155239 -1.5096223 -1.5095583 -1.5088501 -1.5084810 -1.5056365 -1.5053749 -1.5035637 -1.5032629 -1.5026760 -1.5022213 -1.5020446 -1.5019862 -1.5015484 -1.5014231 -1.4992241 -1.4990097 -1.4969733 -1.4966973 -0.2597851 -0.1943139 -0.1229766 -0.0816564 0.2194348 0.2663793 0.3558326 0.4461849 0.4685861 0.4873977 0.4996289 0.5046010 0.5055897 0.5121945 0.5234679 0.5339444 0.5466496 0.5555332 0.7359381 0.7537656 0.7719004 0.8200363 0.8522179 0.8720576 0.8990910 0.9252466 0.9908630 1.0956433 1.1970836 1.2321958 1.2479421 1.2776169 1.3034095 1.3352297 1.3904923 1.3989221 1.4475366 1.4734368 1.5498952 1.5606135 1.5849977 1.5963471 1.6514230 1.7059321 1.7112220 1.7263205 1.7555292 1.7849180 1.8277763 1.8391977 1.8729285 1.8934764 1.9215637 1.9656250 1.9857267 1.9975012 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)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.11111 2605 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140973 -6.5140852 -6.5140830 -6.5119973 -6.5119925 -6.5116778 -6.5116718 -6.5045832 -6.5045744 -6.5045349 -6.5045030 -5.7619088 -5.7619073 -3.3038392 -3.3038372 -3.2772196 -3.2772195 -3.2564992 -3.2564988 -1.5154791 -1.5152362 -1.5092780 -1.5092286 -1.5089335 -1.5085865 -1.5056984 -1.5054620 -1.5034739 -1.5031957 -1.5026509 -1.5022400 -1.5020570 -1.5020464 -1.5016380 -1.5015285 -1.4991880 -1.4989689 -1.4969634 -1.4967038 -0.2551823 -0.1900967 -0.1184109 -0.0775048 0.2237905 0.2701331 0.3574277 0.4460104 0.4640215 0.4846746 0.4965043 0.5033366 0.5068123 0.5131625 0.5256724 0.5332242 0.5466341 0.5572800 0.7331450 0.7400410 0.7667768 0.8107152 0.8323187 0.8492459 0.8945085 0.8993863 0.9937786 1.0970279 1.1893506 1.2376988 1.2631860 1.2956705 1.2985441 1.3325229 1.3747293 1.4072270 1.4643915 1.4903059 1.5281547 1.5603266 1.5753171 1.5836178 1.6513356 1.7014610 1.7135597 1.7171203 1.7729709 1.7750866 1.8272111 1.8312488 1.8774976 1.9061721 1.9425745 1.9714549 1.9820539 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 600.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.13333 2606 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5141044 -6.5140935 -6.5140886 -6.5119964 -6.5119911 -6.5116762 -6.5116740 -6.5045816 -6.5045738 -6.5045330 -6.5045028 -5.7619054 -5.7619040 -3.3038975 -3.3038958 -3.2772141 -3.2772139 -3.2564939 -3.2564938 -1.5151003 -1.5149403 -1.5091909 -1.5089685 -1.5086869 -1.5086610 -1.5058439 -1.5055323 -1.5033741 -1.5031408 -1.5026028 -1.5023243 -1.5021192 -1.5020133 -1.5017672 -1.5016512 -1.4991598 -1.4989353 -1.4969699 -1.4967213 -0.2495733 -0.1849708 -0.1128506 -0.0724637 0.2290492 0.2745949 0.3591399 0.4448582 0.4602831 0.4820215 0.4925875 0.5009556 0.5083187 0.5127175 0.5275824 0.5319471 0.5453658 0.5593116 0.7146475 0.7385185 0.7637119 0.7927614 0.8125977 0.8383194 0.8651621 0.8997205 0.9966680 1.0973999 1.1737089 1.2308252 1.2643550 1.2860522 1.3222493 1.3333170 1.3805663 1.4150666 1.4811089 1.4969919 1.5119083 1.5595078 1.5692717 1.5746839 1.6393171 1.6868731 1.6973457 1.7339694 1.7717954 1.8029119 1.8226565 1.8367130 1.8809701 1.9189082 1.9567424 1.9653433 1.9795756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.15556 2607 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141129 -6.5141038 -6.5140950 -6.5119955 -6.5119902 -6.5116755 -6.5116746 -6.5045819 -6.5045729 -6.5045321 -6.5045022 -5.7619017 -5.7619002 -3.3039649 -3.3039622 -3.2772080 -3.2772077 -3.2564890 -3.2564882 -1.5147567 -1.5145778 -1.5093530 -1.5090141 -1.5083235 -1.5082398 -1.5059795 -1.5056705 -1.5033066 -1.5030861 -1.5026320 -1.5024540 -1.5021746 -1.5019522 -1.5019024 -1.5017915 -1.4991387 -1.4989150 -1.4969786 -1.4967232 -0.2429696 -0.1789560 -0.1063096 -0.0665570 0.2351611 0.2796654 0.3608137 0.4420042 0.4580349 0.4789096 0.4879586 0.4980240 0.5077809 0.5108994 0.5288123 0.5308193 0.5437526 0.5604971 0.6967560 0.7372605 0.7529735 0.7814073 0.7895867 0.8350606 0.8392491 0.9010284 0.9994856 1.0962250 1.1530953 1.2165504 1.2645145 1.2768637 1.2994403 1.3713667 1.3971005 1.4229118 1.4791606 1.4890197 1.5027013 1.5535272 1.5825840 1.5883498 1.6188267 1.6694652 1.6829133 1.7425954 1.7890610 1.8138227 1.8230904 1.8615632 1.8824048 1.9301694 1.9506345 1.9516962 1.9920918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2013.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.17778 2608 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141295 -6.5141230 -6.5141112 -6.5141031 -6.5119908 -6.5119887 -6.5116763 -6.5116740 -6.5045799 -6.5045717 -6.5045297 -6.5045028 -5.7618974 -5.7618961 -3.3040380 -3.3040361 -3.2772011 -3.2772007 -3.2564828 -3.2564824 -1.5144028 -1.5142135 -1.5095203 -1.5091495 -1.5078284 -1.5077667 -1.5061414 -1.5058102 -1.5032680 -1.5030632 -1.5027153 -1.5025782 -1.5021557 -1.5021018 -1.5019091 -1.5018290 -1.4991151 -1.4988779 -1.4969749 -1.4967047 -0.2353862 -0.1720787 -0.0988064 -0.0598172 0.2420549 0.2852012 0.3622571 0.4373223 0.4572087 0.4735881 0.4829983 0.4937007 0.5038517 0.5094685 0.5287407 0.5303807 0.5426067 0.5601113 0.6827184 0.7314435 0.7375265 0.7654619 0.7832725 0.8108013 0.8402319 0.9021980 1.0020391 1.0927899 1.1313368 1.1991681 1.2540785 1.2673487 1.2916893 1.3938804 1.4043345 1.4220010 1.4786628 1.4814130 1.4959782 1.5505271 1.5917365 1.6020748 1.6176597 1.6514687 1.6848706 1.7430481 1.7935049 1.8219734 1.8396289 1.8755351 1.9042663 1.9291735 1.9344395 1.9447637 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) : 0.1 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 15 715 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.22727 0.20000 2609 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141292 -6.5141241 -6.5141178 -6.5119941 -6.5119896 -6.5116763 -6.5116732 -6.5045798 -6.5045699 -6.5045291 -6.5045028 -5.7618930 -5.7618918 -3.3041161 -3.3041151 -3.2771939 -3.2771933 -3.2564758 -3.2564756 -1.5139831 -1.5138572 -1.5097615 -1.5094386 -1.5073052 -1.5072068 -1.5062984 -1.5059769 -1.5033183 -1.5030342 -1.5028398 -1.5026975 -1.5022797 -1.5021080 -1.5019380 -1.5017049 -1.4990748 -1.4988367 -1.4970075 -1.4967618 -0.2268428 -0.1643736 -0.0903666 -0.0522876 0.2496248 0.2909836 0.3632414 0.4310535 0.4570120 0.4632751 0.4785657 0.4877087 0.5005097 0.5065014 0.5270535 0.5299088 0.5424581 0.5581112 0.6728555 0.7200246 0.7228049 0.7503414 0.7827212 0.7941118 0.8431629 0.9027764 1.0039220 1.0864716 1.1112772 1.1827131 1.2240537 1.2705046 1.2949850 1.3790156 1.4001813 1.4236706 1.4554307 1.4927389 1.5168840 1.5467231 1.5723453 1.6086850 1.6323582 1.6578193 1.7079919 1.7426950 1.7830640 1.8321555 1.8516652 1.8829533 1.9123242 1.9219176 1.9424949 1.9533655 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.22222 2610 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141496 -6.5141357 -6.5141281 -6.5141237 -6.5119911 -6.5119883 -6.5116730 -6.5116704 -6.5045760 -6.5045680 -6.5045230 -6.5044993 -5.7618883 -5.7618871 -3.3041980 -3.3041968 -3.2771859 -3.2771856 -3.2564687 -3.2564682 -1.5135393 -1.5134575 -1.5099552 -1.5096178 -1.5068139 -1.5066517 -1.5063009 -1.5060285 -1.5033831 -1.5031426 -1.5027897 -1.5027272 -1.5024476 -1.5021287 -1.5017303 -1.5015280 -1.4990184 -1.4988041 -1.4970100 -1.4966983 -0.2173648 -0.1558863 -0.0810227 -0.0440274 0.2576978 0.2966663 0.3635122 0.4227265 0.4488079 0.4564422 0.4738542 0.4818462 0.4980650 0.5015115 0.5237132 0.5284989 0.5432291 0.5553765 0.6666336 0.7061018 0.7110283 0.7365254 0.7774380 0.7927867 0.8466080 0.9022833 1.0044703 1.0776227 1.0948665 1.1682272 1.1940692 1.2742200 1.2997662 1.3600899 1.3766825 1.4167664 1.4391831 1.4974276 1.5231886 1.5499916 1.5654125 1.6236578 1.6267943 1.6955443 1.7237343 1.7541961 1.7820161 1.8318663 1.8473323 1.8816592 1.8962492 1.9344230 1.9582046 1.9901631 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)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.24444 2611 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141594 -6.5141446 -6.5141369 -6.5141344 -6.5119888 -6.5119867 -6.5116721 -6.5116676 -6.5045731 -6.5045665 -6.5045198 -6.5044973 -5.7618834 -5.7618824 -3.3042818 -3.3042815 -3.2771780 -3.2771773 -3.2564617 -3.2564608 -1.5131566 -1.5130777 -1.5101491 -1.5098284 -1.5067871 -1.5064400 -1.5059028 -1.5057869 -1.5035199 -1.5032881 -1.5028616 -1.5027404 -1.5025988 -1.5021591 -1.5014933 -1.5013337 -1.4989779 -1.4987587 -1.4969732 -1.4967087 -0.2069862 -0.1466782 -0.0708193 -0.0351167 0.2659644 0.3017095 0.3628125 0.4105278 0.4348195 0.4532295 0.4684979 0.4771953 0.4915925 0.4991170 0.5189335 0.5255848 0.5445225 0.5532360 0.6630955 0.6919286 0.7035713 0.7241221 0.7742897 0.7968949 0.8502276 0.9002202 1.0029232 1.0683836 1.0829573 1.1518505 1.1691609 1.2761902 1.3030836 1.3396808 1.3552930 1.3953589 1.4334176 1.4849180 1.5098382 1.5321769 1.6017717 1.6217706 1.6616109 1.6975288 1.7501533 1.7714289 1.7944358 1.8261053 1.8511538 1.8631869 1.8802923 1.9515806 1.9865959 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)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.26667 2612 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141659 -6.5141549 -6.5141481 -6.5141402 -6.5119862 -6.5119848 -6.5116711 -6.5116667 -6.5045741 -6.5045650 -6.5045163 -6.5044945 -5.7618786 -5.7618776 -3.3043665 -3.3043660 -3.2771699 -3.2771694 -3.2564546 -3.2564537 -1.5127716 -1.5126602 -1.5103485 -1.5100541 -1.5069091 -1.5065111 -1.5053397 -1.5052493 -1.5036700 -1.5034388 -1.5030832 -1.5028697 -1.5025703 -1.5021473 -1.5012665 -1.5010944 -1.4989338 -1.4986967 -1.4969753 -1.4966997 -0.1957498 -0.1368288 -0.0598155 -0.0256638 0.2738135 0.3052980 0.3609626 0.3939957 0.4242571 0.4445144 0.4636778 0.4740399 0.4826115 0.4988282 0.5132909 0.5212540 0.5459772 0.5523341 0.6611917 0.6811031 0.6958697 0.7178469 0.7729227 0.8025933 0.8535642 0.8963285 0.9991817 1.0610444 1.0758536 1.1279194 1.1541419 1.2724457 1.3030599 1.3194204 1.3386378 1.3781832 1.4246106 1.4680644 1.4953402 1.5109103 1.6215834 1.6426905 1.6855141 1.7014426 1.7644418 1.7863275 1.8028154 1.8327955 1.8471676 1.8673215 1.8733970 1.9632678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.28889 2613 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141730 -6.5141663 -6.5141554 -6.5141451 -6.5119858 -6.5119796 -6.5116702 -6.5116657 -6.5045751 -6.5045612 -6.5045134 -6.5044894 -5.7618738 -5.7618729 -3.3044501 -3.3044490 -3.2771621 -3.2771606 -3.2564471 -3.2564467 -1.5124300 -1.5122738 -1.5105442 -1.5102163 -1.5070399 -1.5067123 -1.5047543 -1.5046278 -1.5037844 -1.5035863 -1.5032680 -1.5030344 -1.5024484 -1.5021275 -1.5010050 -1.5008349 -1.4988832 -1.4986492 -1.4969475 -1.4966841 -0.1837138 -0.1264484 -0.0480923 -0.0158173 0.2798542 0.3065234 0.3579395 0.3766152 0.4155611 0.4316210 0.4583218 0.4698995 0.4766134 0.4986493 0.5079243 0.5160564 0.5472926 0.5524630 0.6598353 0.6737782 0.6891095 0.7171926 0.7716966 0.8095608 0.8556725 0.8911055 0.9944292 1.0560084 1.0736113 1.1024999 1.1423084 1.2581701 1.2982335 1.3065346 1.3207224 1.3729011 1.4122101 1.4484051 1.4800576 1.4984059 1.6193795 1.6513675 1.7074629 1.7357809 1.7483430 1.7943673 1.8123544 1.8180881 1.8663444 1.8749917 1.9057009 1.9762028 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.31111 2614 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141796 -6.5141642 -6.5141585 -6.5119859 -6.5119796 -6.5116691 -6.5116659 -6.5045737 -6.5045604 -6.5045105 -6.5044881 -5.7618692 -5.7618684 -3.3045313 -3.3045300 -3.2771542 -3.2771531 -3.2564402 -3.2564397 -1.5121361 -1.5119714 -1.5107217 -1.5104515 -1.5072329 -1.5068991 -1.5043865 -1.5041934 -1.5038704 -1.5035873 -1.5034560 -1.5032494 -1.5023854 -1.5020939 -1.5007503 -1.5005955 -1.4988264 -1.4986122 -1.4969037 -1.4967431 -0.1709545 -0.1156836 -0.0357609 -0.0057816 0.2810834 0.3053359 0.3537297 0.3621666 0.4047232 0.4203324 0.4520811 0.4614643 0.4767745 0.4972228 0.5044351 0.5107183 0.5482569 0.5532038 0.6584458 0.6690995 0.6860593 0.7188328 0.7701487 0.8177361 0.8547153 0.8863859 0.9902878 1.0527225 1.0736259 1.0811436 1.1303158 1.2354759 1.2878072 1.2937091 1.3101770 1.3736927 1.4002417 1.4312870 1.4578154 1.4997296 1.6057778 1.6496794 1.7223501 1.7419172 1.7633404 1.7846461 1.7998079 1.8380989 1.8795184 1.9125174 1.9401578 1.9900398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.33333 2615 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141957 -6.5141902 -6.5141717 -6.5141656 -6.5119851 -6.5119791 -6.5116706 -6.5116669 -6.5045766 -6.5045611 -6.5045078 -6.5044870 -5.7618649 -5.7618641 -3.3046077 -3.3046067 -3.2771471 -3.2771461 -3.2564338 -3.2564336 -1.5118960 -1.5116802 -1.5108617 -1.5106390 -1.5073449 -1.5071245 -1.5043242 -1.5041292 -1.5038166 -1.5036848 -1.5032493 -1.5031540 -1.5023129 -1.5020710 -1.5004850 -1.5003420 -1.4988312 -1.4986321 -1.4969105 -1.4967639 -0.1575732 -0.1047356 -0.0229752 0.0041673 0.2745715 0.3020773 0.3464128 0.3548996 0.3888810 0.4158282 0.4458373 0.4529656 0.4782952 0.4939327 0.5031330 0.5061173 0.5487897 0.5541740 0.6573338 0.6661525 0.6868516 0.7206586 0.7685494 0.8270219 0.8490634 0.8841896 0.9877045 1.0476000 1.0621836 1.0803807 1.1185340 1.2101483 1.2641504 1.2877355 1.3056661 1.3679234 1.3941170 1.4234677 1.4369906 1.5056170 1.5846421 1.6533916 1.6971670 1.7422861 1.7688574 1.7759673 1.8179412 1.8764325 1.8898138 1.9540821 1.9695824 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.35556 2616 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142052 -6.5141988 -6.5141761 -6.5141734 -6.5119822 -6.5119770 -6.5116689 -6.5116655 -6.5045766 -6.5045584 -6.5045040 -6.5044849 -5.7618608 -5.7618602 -3.3046782 -3.3046767 -3.2771407 -3.2771393 -3.2564277 -3.2564274 -1.5117387 -1.5114594 -1.5109544 -1.5107205 -1.5074587 -1.5072893 -1.5043670 -1.5042680 -1.5039283 -1.5038018 -1.5028233 -1.5027813 -1.5022226 -1.5020021 -1.5001909 -1.5000890 -1.4987795 -1.4985924 -1.4968952 -1.4967653 -0.1437088 -0.0938839 -0.0099508 0.0136652 0.2623657 0.2951194 0.3345270 0.3561208 0.3714847 0.4164469 0.4403446 0.4455865 0.4797217 0.4900789 0.5009521 0.5041713 0.5489273 0.5550773 0.6568912 0.6645329 0.6901786 0.7215292 0.7673276 0.8371889 0.8400815 0.8837485 0.9866914 1.0355802 1.0580275 1.0846879 1.1091206 1.1850767 1.2396242 1.2778954 1.3042921 1.3530669 1.3892351 1.4237087 1.4277956 1.5133278 1.5621496 1.6572586 1.6724687 1.7222277 1.7527507 1.7779411 1.8631318 1.8917301 1.9257916 1.9789225 1.9973717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.37778 2617 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142137 -6.5142088 -6.5141808 -6.5141759 -6.5119793 -6.5119760 -6.5116672 -6.5116656 -6.5045756 -6.5045590 -6.5044992 -6.5044827 -5.7618571 -5.7618566 -3.3047407 -3.3047402 -3.2771342 -3.2771328 -3.2564225 -3.2564216 -1.5116476 -1.5112878 -1.5110185 -1.5106863 -1.5075772 -1.5074638 -1.5044932 -1.5043879 -1.5040454 -1.5039636 -1.5024915 -1.5023811 -1.5020548 -1.5019151 -1.4999330 -1.4998214 -1.4987617 -1.4985589 -1.4968533 -1.4967682 -0.1295498 -0.0835140 0.0030107 0.0222549 0.2485232 0.2849874 0.3194596 0.3521171 0.3645254 0.4203123 0.4361190 0.4396390 0.4803392 0.4862056 0.4984076 0.5037361 0.5487761 0.5556959 0.6571274 0.6639386 0.6948161 0.7212609 0.7664413 0.8302919 0.8481214 0.8829811 0.9866625 1.0248553 1.0558801 1.0887062 1.1048642 1.1618597 1.2162391 1.2636091 1.3029983 1.3396313 1.3753791 1.4261892 1.4374483 1.5201532 1.5425392 1.6444849 1.6621316 1.6992816 1.7377090 1.7807225 1.8974423 1.9099795 1.9656476 1.9939640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.40000 2618 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142189 -6.5142178 -6.5141872 -6.5141845 -6.5119797 -6.5119774 -6.5116670 -6.5116666 -6.5045756 -6.5045606 -6.5044985 -6.5044815 -5.7618541 -5.7618536 -3.3047963 -3.3047951 -3.2771294 -3.2771279 -3.2564183 -3.2564170 -1.5116344 -1.5113504 -1.5109496 -1.5106023 -1.5077019 -1.5076231 -1.5045956 -1.5045174 -1.5041798 -1.5041041 -1.5023616 -1.5021220 -1.5018262 -1.5017191 -1.4997010 -1.4996251 -1.4987288 -1.4985438 -1.4968738 -1.4968136 -0.1153605 -0.0741541 0.0154838 0.0294331 0.2358151 0.2741240 0.3026206 0.3350163 0.3734789 0.4253483 0.4336678 0.4354009 0.4795867 0.4823339 0.4970053 0.5030959 0.5484987 0.5559192 0.6578171 0.6640055 0.6996696 0.7206339 0.7653333 0.8216429 0.8591729 0.8809520 0.9867981 1.0185047 1.0524881 1.0920439 1.1051916 1.1424793 1.1951365 1.2474253 1.2945102 1.3354912 1.3595224 1.4362388 1.4491280 1.5141198 1.5393695 1.6207876 1.6549313 1.6795660 1.7287026 1.7815312 1.9045163 1.9500696 1.9890470 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) : 0.1 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.42222 2619 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142246 -6.5142241 -6.5141919 -6.5141894 -6.5119790 -6.5119768 -6.5116667 -6.5116657 -6.5045756 -6.5045602 -6.5044966 -6.5044801 -5.7618515 -5.7618511 -3.3048415 -3.3048404 -3.2771252 -3.2771237 -3.2564145 -3.2564133 -1.5116759 -1.5114410 -1.5108291 -1.5105215 -1.5077874 -1.5077190 -1.5046758 -1.5046181 -1.5042768 -1.5042165 -1.5022981 -1.5020333 -1.5015557 -1.5014671 -1.4995139 -1.4994458 -1.4986907 -1.4985120 -1.4968683 -1.4968276 -0.1015047 -0.0665018 0.0268919 0.0347862 0.2258746 0.2644723 0.2859974 0.3179011 0.3837553 0.4270164 0.4318405 0.4371818 0.4769382 0.4788296 0.4966284 0.5020759 0.5482999 0.5557135 0.6587145 0.6644110 0.7035698 0.7207649 0.7639228 0.8143434 0.8697299 0.8782982 0.9863120 1.0156494 1.0506619 1.0911086 1.1072508 1.1304975 1.1779584 1.2310043 1.2809114 1.3312419 1.3541505 1.4485019 1.4568076 1.5047239 1.5480252 1.5980904 1.6368603 1.6646493 1.7279450 1.7797932 1.9111923 1.9756007 1.9940986 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1897.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 537.461 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.22727 0.44444 2620 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142278 -6.5141986 -6.5141927 -6.5119778 -6.5119773 -6.5116690 -6.5116660 -6.5045777 -6.5045602 -6.5044946 -6.5044805 -5.7618496 -5.7618492 -3.3048764 -3.3048753 -3.2771221 -3.2771208 -3.2564115 -3.2564109 -1.5117220 -1.5115150 -1.5107535 -1.5104648 -1.5078615 -1.5078060 -1.5047429 -1.5047047 -1.5043801 -1.5042582 -1.5022860 -1.5020064 -1.5013292 -1.5012539 -1.4993802 -1.4993356 -1.4986729 -1.4984990 -1.4968704 -1.4968267 -0.0884881 -0.0613915 0.0364318 0.0382682 0.2195146 0.2566823 0.2721621 0.3017561 0.3936930 0.4250703 0.4309728 0.4436497 0.4727476 0.4756324 0.4968036 0.5008145 0.5483343 0.5551432 0.6595946 0.6648908 0.7059215 0.7216729 0.7634537 0.8074931 0.8756451 0.8796245 0.9846222 1.0149415 1.0530857 1.0830771 1.1065028 1.1293202 1.1668657 1.2153263 1.2681326 1.3193114 1.3633531 1.4458968 1.4680258 1.5096885 1.5545494 1.5803381 1.6144556 1.6502674 1.7332029 1.7754527 1.9186428 1.9721792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3746.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.22727 0.46667 2621 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142291 -6.5141998 -6.5141936 -6.5119769 -6.5119747 -6.5116673 -6.5116671 -6.5045754 -6.5045602 -6.5044914 -6.5044784 -5.7618482 -5.7618479 -3.3048994 -3.3048983 -3.2771199 -3.2771188 -3.2564091 -3.2564082 -1.5117309 -1.5115588 -1.5106813 -1.5104395 -1.5078837 -1.5078218 -1.5047399 -1.5047157 -1.5044023 -1.5042802 -1.5022585 -1.5019669 -1.5011603 -1.5011000 -1.4992782 -1.4992218 -1.4986347 -1.4984734 -1.4968618 -1.4968163 -0.0769906 -0.0596418 0.0398263 0.0436556 0.2167206 0.2491887 0.2653207 0.2874944 0.4020326 0.4225788 0.4314143 0.4501821 0.4686191 0.4720168 0.4972029 0.4995742 0.5486112 0.5543984 0.6602841 0.6652770 0.7073100 0.7220315 0.7653180 0.8005457 0.8751474 0.8863668 0.9822569 1.0153857 1.0593277 1.0746855 1.0980122 1.1361506 1.1621898 1.2014483 1.2588994 1.3087481 1.3772793 1.4305892 1.4852511 1.5239505 1.5456530 1.5793893 1.5922875 1.6362637 1.7415002 1.7689148 1.9271565 1.9616120 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.22727 0.48889 2622 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142361 -6.5142336 -6.5142012 -6.5142000 -6.5119774 -6.5119749 -6.5116703 -6.5116666 -6.5045756 -6.5045599 -6.5044956 -6.5044769 -5.7618475 -5.7618474 -3.3049116 -3.3049108 -3.2771192 -3.2771177 -3.2564084 -3.2564070 -1.5117527 -1.5116041 -1.5106674 -1.5104151 -1.5079707 -1.5078670 -1.5047762 -1.5047586 -1.5044220 -1.5043976 -1.5022436 -1.5019734 -1.5010943 -1.5010267 -1.4992264 -1.4992111 -1.4986085 -1.4984769 -1.4968865 -1.4968626 -0.0678934 -0.0617174 0.0405032 0.0473657 0.2163551 0.2431318 0.2663120 0.2766339 0.4072385 0.4205906 0.4322367 0.4547766 0.4664369 0.4683666 0.4977573 0.4985340 0.5489144 0.5538257 0.6606590 0.6654795 0.7081538 0.7216381 0.7683156 0.7951012 0.8752349 0.8900615 0.9806369 1.0158938 1.0636237 1.0751056 1.0860045 1.1428112 1.1612475 1.1919738 1.2542067 1.3027938 1.3923740 1.4140188 1.5038290 1.5226183 1.5470069 1.5683153 1.5886817 1.6257837 1.7503323 1.7610436 1.9358884 1.9513242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2764.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.00000 2623 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140988 -6.5140819 -6.5140767 -6.5140591 -6.5120046 -6.5119977 -6.5116823 -6.5116731 -6.5045889 -6.5045765 -6.5045430 -6.5045083 -5.7619168 -5.7619153 -3.3036977 -3.3036950 -3.2772333 -3.2772328 -3.2565124 -3.2565109 -1.5162465 -1.5160710 -1.5103499 -1.5102427 -1.5086421 -1.5082279 -1.5054782 -1.5052262 -1.5037058 -1.5033688 -1.5028076 -1.5023872 -1.5018144 -1.5017813 -1.5013908 -1.5012795 -1.4992515 -1.4990301 -1.4970790 -1.4967167 -0.2628586 -0.2010139 -0.1395847 -0.0961501 0.2255587 0.2768374 0.3549503 0.4414056 0.4804270 0.4916647 0.4930369 0.4972855 0.5101244 0.5145783 0.5155160 0.5315229 0.5380709 0.5529733 0.7237605 0.7413829 0.8207554 0.8382344 0.8831886 0.9308224 0.9392596 0.9824299 0.9955986 1.0995642 1.1508845 1.1716461 1.2333803 1.2599075 1.3170613 1.3393854 1.4105683 1.4417341 1.4721873 1.4962237 1.5196298 1.5439610 1.5895851 1.5989877 1.6656114 1.6950339 1.7025940 1.7584696 1.7796716 1.8010912 1.8252519 1.8352438 1.8429436 1.8781671 1.8888070 1.9007599 1.9380788 1.9403937 1.9978531 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) : 0.1 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1898.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.27273 0.02222 2624 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140980 -6.5140874 -6.5140735 -6.5140632 -6.5120049 -6.5119967 -6.5116815 -6.5116701 -6.5045872 -6.5045747 -6.5045423 -6.5045081 -5.7619165 -5.7619150 -3.3037046 -3.3037007 -3.2772327 -3.2772322 -3.2565118 -3.2565099 -1.5162213 -1.5160756 -1.5102866 -1.5101966 -1.5086423 -1.5082796 -1.5054849 -1.5052169 -1.5036962 -1.5033401 -1.5028010 -1.5023799 -1.5018416 -1.5017785 -1.5013643 -1.5012953 -1.4992386 -1.4990030 -1.4970738 -1.4966971 -0.2623463 -0.2005442 -0.1390655 -0.0956776 0.2260373 0.2772600 0.3551563 0.4414850 0.4788111 0.4901447 0.4942212 0.4987437 0.5094895 0.5130873 0.5171398 0.5323243 0.5382009 0.5529174 0.7239212 0.7415686 0.8190699 0.8348166 0.8831456 0.9245418 0.9327975 0.9833745 0.9894664 1.1005480 1.1583105 1.1792742 1.2337699 1.2604704 1.3218109 1.3410087 1.4086700 1.4312939 1.4621001 1.5063597 1.5202935 1.5439068 1.5771882 1.6194297 1.6556528 1.6948962 1.7038564 1.7501479 1.7822986 1.7988504 1.8238470 1.8429684 1.8458166 1.8691950 1.8944201 1.9077889 1.9350947 1.9441879 1.9961763 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 625.073 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.27273 0.04444 2625 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140863 -6.5140758 -6.5140680 -6.5120041 -6.5119964 -6.5116815 -6.5116701 -6.5045871 -6.5045739 -6.5045422 -6.5045084 -5.7619155 -5.7619140 -3.3037222 -3.3037183 -3.2772311 -3.2772306 -3.2565103 -3.2565085 -1.5161458 -1.5159600 -1.5101440 -1.5100728 -1.5086769 -1.5083164 -1.5055135 -1.5052601 -1.5036732 -1.5033187 -1.5027846 -1.5023589 -1.5018746 -1.5018613 -1.5014039 -1.5013351 -1.4992308 -1.4989936 -1.4970721 -1.4966979 -0.2608102 -0.1991364 -0.1375089 -0.0942621 0.2274691 0.2785203 0.3557602 0.4417017 0.4750603 0.4874392 0.4966705 0.5011465 0.5079303 0.5114422 0.5192842 0.5339995 0.5388916 0.5527209 0.7243846 0.7420855 0.8101680 0.8296515 0.8825350 0.9077091 0.9164986 0.9716173 0.9867306 1.1028955 1.1783252 1.1988744 1.2348626 1.2622128 1.3345112 1.3414617 1.4038779 1.4162775 1.4448368 1.5026807 1.5226068 1.5502729 1.5812194 1.6162856 1.6597880 1.6874393 1.7080254 1.7373203 1.7696073 1.8079144 1.8280266 1.8427864 1.8536383 1.8635237 1.8952069 1.9232013 1.9403639 1.9525551 1.9994710 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) : 0.1 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 15 715 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)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.27273 0.06667 2626 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140880 -6.5140753 -6.5140716 -6.5120040 -6.5119922 -6.5116788 -6.5116729 -6.5045844 -6.5045742 -6.5045388 -6.5045077 -5.7619138 -5.7619124 -3.3037499 -3.3037476 -3.2772281 -3.2772276 -3.2565069 -3.2565052 -1.5159620 -1.5157667 -1.5099130 -1.5098612 -1.5087221 -1.5083881 -1.5055382 -1.5053014 -1.5035805 -1.5032673 -1.5027628 -1.5023375 -1.5019376 -1.5018908 -1.5014426 -1.5013984 -1.4992164 -1.4989388 -1.4970261 -1.4967107 -0.2582527 -0.1967944 -0.1349172 -0.0919072 0.2298438 0.2806004 0.3567237 0.4419898 0.4704198 0.4846989 0.4988361 0.5030275 0.5060854 0.5105651 0.5215342 0.5348631 0.5409691 0.5523577 0.7251136 0.7427792 0.7919413 0.8275271 0.8766799 0.8857425 0.8983358 0.9476981 0.9895133 1.1055490 1.2060646 1.2205507 1.2385630 1.2660707 1.3331966 1.3490089 1.3984285 1.4056936 1.4388994 1.4829267 1.5243283 1.5612577 1.5833476 1.5954866 1.6649103 1.6890558 1.7191100 1.7253243 1.7537038 1.8088527 1.8364841 1.8424863 1.8550212 1.8629045 1.8996258 1.9382815 1.9589420 1.9700100 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) : 0.1 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.08889 2627 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140945 -6.5140794 -6.5140779 -6.5120028 -6.5119941 -6.5116784 -6.5116724 -6.5045839 -6.5045736 -6.5045389 -6.5045071 -5.7619116 -5.7619101 -3.3037897 -3.3037871 -3.2772243 -3.2772236 -3.2565034 -3.2565019 -1.5157501 -1.5155396 -1.5096268 -1.5096106 -1.5088310 -1.5085104 -1.5056140 -1.5053917 -1.5035168 -1.5032172 -1.5027439 -1.5023017 -1.5020211 -1.5019624 -1.5015618 -1.5014930 -1.4991870 -1.4989237 -1.4970353 -1.4967197 -0.2546782 -0.1935254 -0.1312955 -0.0886222 0.2331404 0.2834656 0.3579718 0.4421983 0.4654973 0.4821726 0.4987481 0.5041896 0.5049802 0.5110946 0.5237478 0.5344023 0.5438822 0.5519270 0.7260005 0.7429680 0.7700414 0.8246446 0.8555850 0.8633919 0.8920519 0.9199616 0.9922960 1.1077360 1.2206844 1.2399080 1.2505250 1.2764662 1.3248153 1.3468532 1.3932678 1.4029841 1.4498934 1.4727532 1.5262638 1.5459161 1.5755002 1.5822408 1.6619126 1.6994708 1.7104130 1.7289470 1.7586689 1.7995692 1.8328588 1.8422346 1.8546046 1.8809981 1.9094841 1.9532754 1.9776022 1.9984647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.11111 2628 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140981 -6.5140863 -6.5140827 -6.5120009 -6.5119942 -6.5116780 -6.5116716 -6.5045841 -6.5045714 -6.5045371 -6.5045065 -5.7619087 -5.7619073 -3.3038393 -3.3038371 -3.2772195 -3.2772190 -3.2564999 -3.2564975 -1.5154553 -1.5152400 -1.5092734 -1.5092599 -1.5089205 -1.5086206 -1.5056975 -1.5054868 -1.5034382 -1.5031623 -1.5027104 -1.5022817 -1.5020842 -1.5020196 -1.5016844 -1.5015734 -1.4991735 -1.4989070 -1.4970158 -1.4967275 -0.2500932 -0.1893397 -0.1266503 -0.0844171 0.2373301 0.2870639 0.3594035 0.4420383 0.4607427 0.4799193 0.4962328 0.5024714 0.5071873 0.5123297 0.5257259 0.5330037 0.5457347 0.5521308 0.7268147 0.7375129 0.7530052 0.8129168 0.8318012 0.8455759 0.8880614 0.8947140 0.9950050 1.1089752 1.2099745 1.2555007 1.2612391 1.2973863 1.3223697 1.3382328 1.3764686 1.4185666 1.4633003 1.4805670 1.5183815 1.5358161 1.5551232 1.5694913 1.6513236 1.6916501 1.7194705 1.7260566 1.7857556 1.7886091 1.8320850 1.8418455 1.8571859 1.8987814 1.9271658 1.9623558 1.9888451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.13333 2629 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5141049 -6.5140918 -6.5140884 -6.5119984 -6.5119896 -6.5116763 -6.5116699 -6.5045802 -6.5045690 -6.5045337 -6.5045060 -5.7619053 -5.7619040 -3.3038973 -3.3038958 -3.2772134 -3.2772129 -3.2564944 -3.2564927 -1.5150644 -1.5149196 -1.5091411 -1.5089418 -1.5087088 -1.5086367 -1.5058028 -1.5055572 -1.5033059 -1.5031117 -1.5026416 -1.5023419 -1.5021096 -1.5020434 -1.5017999 -1.5016854 -1.4991304 -1.4988663 -1.4969917 -1.4967312 -0.2445064 -0.1842521 -0.1209911 -0.0793087 0.2423697 0.2913187 0.3608775 0.4409439 0.4567549 0.4778960 0.4926066 0.5003457 0.5092695 0.5128762 0.5270630 0.5311066 0.5452456 0.5535359 0.7189781 0.7277419 0.7491828 0.7918499 0.8055373 0.8411437 0.8607994 0.8945957 0.9976409 1.1088245 1.1907430 1.2506859 1.2661043 1.3105088 1.3215030 1.3381428 1.3833822 1.4291689 1.4687104 1.4889995 1.5020338 1.5323425 1.5548747 1.5623059 1.6284418 1.6734042 1.7129076 1.7450369 1.7829004 1.8189153 1.8340419 1.8432445 1.8639420 1.9158678 1.9391387 1.9711559 1.9819960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.15556 2630 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141163 -6.5141034 -6.5140972 -6.5119984 -6.5119896 -6.5116761 -6.5116706 -6.5045795 -6.5045689 -6.5045322 -6.5045063 -5.7619016 -5.7619003 -3.3039648 -3.3039631 -3.2772078 -3.2772070 -3.2564892 -3.2564873 -1.5147495 -1.5145913 -1.5093082 -1.5090208 -1.5083412 -1.5082725 -1.5059644 -1.5057095 -1.5032398 -1.5031037 -1.5026387 -1.5024757 -1.5021450 -1.5020203 -1.5019809 -1.5018378 -1.4991018 -1.4988450 -1.4969989 -1.4967366 -0.2379298 -0.1782821 -0.1143310 -0.0733194 0.2481949 0.2961133 0.3622107 0.4381523 0.4542274 0.4758406 0.4881580 0.4978115 0.5094238 0.5120082 0.5269948 0.5302162 0.5435616 0.5546498 0.7007203 0.7269108 0.7449043 0.7731608 0.7812413 0.8289441 0.8457577 0.8965067 1.0001060 1.1066936 1.1678061 1.2342681 1.2702558 1.2924607 1.3111753 1.3707919 1.3996209 1.4332933 1.4671595 1.4802587 1.4887537 1.5299454 1.5726622 1.5836278 1.6026704 1.6525134 1.6975557 1.7538451 1.8005648 1.8290926 1.8432524 1.8480178 1.8854417 1.9291228 1.9385201 1.9619563 1.9917114 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.17778 2631 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141211 -6.5141111 -6.5141078 -6.5119933 -6.5119880 -6.5116726 -6.5116714 -6.5045782 -6.5045666 -6.5045286 -6.5045027 -5.7618973 -5.7618961 -3.3040377 -3.3040360 -3.2772007 -3.2772001 -3.2564823 -3.2564808 -1.5143696 -1.5142204 -1.5094787 -1.5091776 -1.5078464 -1.5078048 -1.5061231 -1.5058326 -1.5032262 -1.5030582 -1.5027071 -1.5025589 -1.5021456 -1.5020662 -1.5019694 -1.5018617 -1.4990648 -1.4987969 -1.4969927 -1.4966913 -0.2303789 -0.1714556 -0.1066866 -0.0664790 0.2547130 0.3012783 0.3631874 0.4334423 0.4532082 0.4729044 0.4829198 0.4942894 0.5047952 0.5113401 0.5264032 0.5302995 0.5418997 0.5542943 0.6860301 0.7229997 0.7336696 0.7555325 0.7706218 0.8048444 0.8472260 0.8985588 1.0021680 1.1018066 1.1446544 1.2143364 1.2590326 1.2790275 1.3114516 1.3888089 1.3983078 1.4318823 1.4545703 1.4804733 1.4959828 1.5321352 1.5749559 1.6048128 1.6091248 1.6334721 1.6903373 1.7547903 1.8047074 1.8440144 1.8478041 1.8593689 1.9199357 1.9265219 1.9384793 1.9479410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.20000 2632 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141278 -6.5141208 -6.5141133 -6.5119920 -6.5119875 -6.5116714 -6.5116694 -6.5045741 -6.5045646 -6.5045260 -6.5045023 -5.7618929 -5.7618917 -3.3041161 -3.3041140 -3.2771933 -3.2771929 -3.2564758 -3.2564739 -1.5139240 -1.5138354 -1.5096883 -1.5094032 -1.5072915 -1.5072086 -1.5062589 -1.5059796 -1.5032709 -1.5030324 -1.5027996 -1.5026115 -1.5022845 -1.5020347 -1.5018982 -1.5017079 -1.4990273 -1.4987715 -1.4969703 -1.4966918 -0.2218743 -0.1638074 -0.0980810 -0.0588285 0.2617812 0.3065422 0.3635578 0.4270896 0.4529496 0.4664459 0.4778343 0.4885793 0.5001096 0.5086280 0.5252762 0.5303041 0.5409235 0.5523642 0.6755107 0.7146148 0.7186211 0.7408810 0.7695021 0.7866905 0.8503199 0.9003415 1.0033670 1.0934821 1.1236977 1.1949686 1.2290251 1.2834384 1.3150001 1.3728785 1.3871951 1.4236190 1.4397710 1.4971156 1.5237908 1.5366040 1.5516630 1.6089977 1.6199342 1.6505659 1.7073397 1.7535586 1.7960020 1.8443602 1.8544883 1.8814076 1.9102374 1.9341892 1.9448540 1.9690727 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.22222 2633 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141361 -6.5141288 -6.5141229 -6.5119922 -6.5119878 -6.5116711 -6.5116683 -6.5045751 -6.5045638 -6.5045240 -6.5045025 -5.7618882 -5.7618872 -3.3041982 -3.3041967 -3.2771857 -3.2771853 -3.2564695 -3.2564672 -1.5135104 -1.5134537 -1.5098966 -1.5096224 -1.5068503 -1.5067017 -1.5062623 -1.5060278 -1.5033973 -1.5031191 -1.5028052 -1.5027192 -1.5024716 -1.5021247 -1.5017147 -1.5015556 -1.4990088 -1.4987337 -1.4969789 -1.4967475 -0.2124427 -0.1553829 -0.0885446 -0.0504232 0.2691594 0.3114752 0.3630798 0.4189458 0.4522266 0.4549410 0.4737710 0.4818994 0.4977193 0.5027704 0.5225209 0.5294140 0.5409004 0.5500204 0.6686545 0.7027979 0.7057608 0.7294962 0.7664782 0.7815544 0.8538721 0.9014243 1.0029998 1.0819858 1.1066748 1.1762869 1.2003255 1.2868096 1.3193248 1.3540797 1.3630980 1.3981165 1.4408325 1.5024161 1.5269043 1.5405453 1.5627004 1.5991584 1.6311214 1.6928232 1.7339988 1.7538209 1.7926590 1.8380656 1.8588317 1.8707427 1.9081205 1.9376714 1.9658109 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.24444 2634 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141470 -6.5141422 -6.5141351 -6.5119906 -6.5119875 -6.5116704 -6.5116678 -6.5045754 -6.5045615 -6.5045226 -6.5045007 -5.7618833 -5.7618825 -3.3042825 -3.3042815 -3.2771777 -3.2771771 -3.2564618 -3.2564604 -1.5131499 -1.5130743 -1.5101376 -1.5098310 -1.5068061 -1.5065068 -1.5059224 -1.5058364 -1.5035473 -1.5032753 -1.5029318 -1.5027726 -1.5025943 -1.5021950 -1.5014988 -1.5013569 -1.4989652 -1.4986796 -1.4970135 -1.4967344 -0.2021190 -0.1462423 -0.0781165 -0.0413370 0.2764256 0.3153811 0.3615987 0.4082051 0.4408096 0.4504203 0.4693691 0.4765301 0.4940593 0.4968386 0.5178588 0.5264872 0.5417890 0.5490278 0.6644496 0.6892931 0.6985417 0.7195936 0.7633158 0.7852294 0.8574712 0.9012993 1.0002948 1.0693350 1.0944316 1.1548662 1.1770500 1.2854262 1.3204473 1.3371782 1.3402162 1.3754361 1.4374677 1.4973917 1.5043033 1.5316602 1.5932622 1.6069449 1.6632606 1.7110389 1.7524834 1.7748985 1.8043855 1.8287649 1.8437321 1.8658968 1.9014823 1.9451088 1.9902232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.26667 2635 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141672 -6.5141554 -6.5141469 -6.5141399 -6.5119854 -6.5119839 -6.5116700 -6.5116670 -6.5045748 -6.5045587 -6.5045187 -6.5044985 -5.7618784 -5.7618777 -3.3043664 -3.3043663 -3.2771698 -3.2771683 -3.2564545 -3.2564535 -1.5127668 -1.5126531 -1.5102967 -1.5100247 -1.5069095 -1.5065581 -1.5053601 -1.5052349 -1.5036542 -1.5034238 -1.5031450 -1.5028908 -1.5025475 -1.5021430 -1.5012596 -1.5010986 -1.4989442 -1.4986537 -1.4969780 -1.4967030 -0.1909482 -0.1364648 -0.0668508 -0.0316699 0.2827487 0.3172286 0.3591837 0.3945685 0.4285040 0.4440441 0.4647494 0.4734561 0.4840804 0.4965024 0.5120076 0.5216909 0.5432901 0.5497405 0.6617698 0.6792362 0.6921697 0.7144654 0.7622035 0.7914919 0.8606534 0.8994916 0.9950923 1.0580021 1.0872134 1.1296768 1.1594233 1.2748595 1.3074001 1.3187449 1.3344297 1.3623383 1.4302149 1.4783037 1.4951248 1.5145468 1.5955643 1.6509007 1.6959004 1.7034022 1.7806551 1.7986614 1.8092246 1.8187998 1.8399500 1.8731605 1.8963161 1.9532031 1.9875841 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)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.28889 2636 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141737 -6.5141670 -6.5141564 -6.5141505 -6.5119862 -6.5119823 -6.5116696 -6.5116675 -6.5045755 -6.5045577 -6.5045158 -6.5044971 -5.7618737 -5.7618730 -3.3044504 -3.3044496 -3.2771620 -3.2771606 -3.2564476 -3.2564466 -1.5124276 -1.5122839 -1.5105286 -1.5102259 -1.5070497 -1.5067597 -1.5047993 -1.5046657 -1.5037990 -1.5035666 -1.5033171 -1.5031388 -1.5024856 -1.5021273 -1.5009992 -1.5008438 -1.4989035 -1.4986199 -1.4969804 -1.4967259 -0.1789904 -0.1261585 -0.0548201 -0.0215596 0.2864085 0.3160392 0.3559875 0.3801014 0.4169051 0.4347822 0.4598307 0.4725028 0.4742887 0.4962211 0.5065239 0.5159786 0.5451124 0.5513431 0.6596586 0.6723419 0.6877408 0.7142350 0.7619045 0.7991274 0.8626488 0.8959154 0.9884365 1.0494077 1.0843186 1.1046625 1.1434289 1.2538645 1.2898473 1.2995983 1.3341205 1.3602759 1.4236027 1.4535469 1.4833099 1.5076568 1.5998490 1.6639100 1.7059046 1.7405946 1.7801591 1.7895520 1.8099501 1.8339186 1.8567440 1.8956555 1.9015451 1.9625871 1.9897054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.31111 2637 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141849 -6.5141795 -6.5141634 -6.5141595 -6.5119849 -6.5119786 -6.5116698 -6.5116671 -6.5045734 -6.5045566 -6.5045110 -6.5044944 -5.7618691 -5.7618685 -3.3045314 -3.3045307 -3.2771544 -3.2771531 -3.2564403 -3.2564399 -1.5121321 -1.5119751 -1.5106792 -1.5104345 -1.5072168 -1.5069459 -1.5044145 -1.5042115 -1.5038862 -1.5035635 -1.5034868 -1.5032774 -1.5023549 -1.5020583 -1.5007371 -1.5005872 -1.4988530 -1.4985906 -1.4969543 -1.4967384 -0.1663261 -0.1154673 -0.0421250 -0.0111952 0.2845015 0.3119578 0.3511660 0.3687064 0.4030244 0.4277856 0.4542677 0.4638447 0.4744584 0.4948106 0.5030251 0.5103125 0.5470468 0.5531439 0.6578834 0.6678257 0.6867694 0.7165964 0.7617519 0.8078287 0.8620524 0.8915142 0.9820156 1.0440756 1.0768522 1.0896960 1.1275765 1.2280292 1.2658498 1.2878114 1.3307941 1.3638112 1.4205946 1.4305734 1.4646291 1.5123697 1.6039737 1.6442128 1.7325316 1.7571910 1.7735540 1.7790323 1.8220406 1.8369119 1.8937792 1.9052181 1.9348759 1.9729725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.33333 2638 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141931 -6.5141904 -6.5141689 -6.5141655 -6.5119835 -6.5119780 -6.5116698 -6.5116661 -6.5045729 -6.5045554 -6.5045088 -6.5044902 -5.7618648 -5.7618641 -3.3046079 -3.3046064 -3.2771472 -3.2771458 -3.2564338 -3.2564331 -1.5118953 -1.5116904 -1.5108134 -1.5106098 -1.5073426 -1.5071580 -1.5043356 -1.5041347 -1.5038236 -1.5036567 -1.5032380 -1.5031624 -1.5022772 -1.5020104 -1.5004651 -1.5003372 -1.4987937 -1.4986137 -1.4969321 -1.4967301 -0.1530611 -0.1045872 -0.0289053 -0.0008334 0.2754866 0.3052615 0.3424163 0.3636985 0.3872014 0.4254337 0.4487108 0.4549827 0.4763989 0.4917907 0.5016225 0.5057090 0.5489429 0.5547575 0.6567657 0.6651246 0.6888591 0.7196722 0.7617557 0.8173715 0.8571456 0.8881641 0.9770306 1.0415165 1.0579458 1.0908965 1.1131126 1.2014521 1.2405224 1.2759587 1.3271022 1.3655105 1.4101775 1.4209574 1.4520717 1.5200171 1.6013213 1.6297679 1.7248759 1.7342665 1.7768933 1.8018949 1.8208785 1.8748006 1.8995957 1.9446071 1.9624400 1.9843462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.35556 2639 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5142024 -6.5141772 -6.5141739 -6.5119826 -6.5119798 -6.5116696 -6.5116662 -6.5045751 -6.5045566 -6.5045098 -6.5044886 -5.7618608 -5.7618602 -3.3046790 -3.3046770 -3.2771408 -3.2771393 -3.2564281 -3.2564274 -1.5117392 -1.5114995 -1.5109551 -1.5106833 -1.5074775 -1.5073231 -1.5044438 -1.5043002 -1.5039563 -1.5038659 -1.5028388 -1.5027842 -1.5022141 -1.5019794 -1.5001984 -1.5000807 -1.4987657 -1.4986074 -1.4969164 -1.4968208 -0.1393414 -0.0937884 -0.0153592 0.0091810 0.2618933 0.2953199 0.3296437 0.3596446 0.3761375 0.4269830 0.4438649 0.4473738 0.4781946 0.4882517 0.4998621 0.5035978 0.5506790 0.5559888 0.6564563 0.6638290 0.6930148 0.7221542 0.7623389 0.8272217 0.8483669 0.8863136 0.9737152 1.0375821 1.0450408 1.0885672 1.1066665 1.1757124 1.2159832 1.2612356 1.3240596 1.3605564 1.3926547 1.4235007 1.4522079 1.5281912 1.5857244 1.6285718 1.7063787 1.7096919 1.7726991 1.7906987 1.8649075 1.8972048 1.9214155 1.9695609 1.9868698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.27273 0.37778 2640 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142094 -6.5142065 -6.5141818 -6.5141777 -6.5119817 -6.5119775 -6.5116700 -6.5116664 -6.5045742 -6.5045550 -6.5045067 -6.5044865 -5.7618571 -5.7618566 -3.3047409 -3.3047402 -3.2771347 -3.2771336 -3.2564224 -3.2564220 -1.5116920 -1.5113734 -1.5109756 -1.5106778 -1.5075727 -1.5074633 -1.5045125 -1.5044271 -1.5040701 -1.5039841 -1.5025205 -1.5023965 -1.5020186 -1.5018679 -1.4999500 -1.4998197 -1.4987263 -1.4985447 -1.4969123 -1.4968345 -0.1253652 -0.0834399 -0.0017683 0.0184098 0.2471249 0.2831908 0.3139790 0.3457599 0.3788476 0.4310959 0.4402323 0.4412229 0.4791793 0.4847532 0.4978412 0.5031981 0.5521608 0.5567784 0.6568321 0.6635331 0.6984606 0.7233970 0.7638180 0.8318736 0.8431097 0.8845519 0.9716297 1.0277162 1.0427312 1.0802453 1.1107755 1.1517348 1.1931905 1.2443890 1.3174020 1.3547262 1.3754510 1.4322793 1.4612023 1.5331689 1.5697354 1.6293443 1.6850196 1.6900513 1.7566785 1.7864996 1.8995980 1.9100342 1.9578565 1.9879224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.40000 2641 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142172 -6.5141865 -6.5141841 -6.5119775 -6.5119764 -6.5116696 -6.5116670 -6.5045724 -6.5045559 -6.5045031 -6.5044847 -5.7618540 -5.7618536 -3.3047957 -3.3047951 -3.2771295 -3.2771285 -3.2564180 -3.2564168 -1.5116620 -1.5113827 -1.5108826 -1.5106158 -1.5077064 -1.5076332 -1.5046293 -1.5045342 -1.5041953 -1.5041017 -1.5023596 -1.5021348 -1.5017714 -1.5016821 -1.4997129 -1.4996438 -1.4986764 -1.4984982 -1.4968856 -1.4968330 -0.1114096 -0.0740433 0.0114571 0.0263433 0.2335040 0.2707555 0.2970422 0.3288226 0.3867326 0.4343405 0.4371781 0.4395312 0.4788505 0.4813798 0.4968602 0.5028453 0.5533175 0.5571597 0.6576385 0.6638209 0.7044515 0.7237808 0.7657781 0.8225696 0.8518167 0.8817590 0.9702075 1.0211257 1.0398594 1.0752929 1.1163644 1.1311084 1.1733152 1.2269461 1.3044527 1.3479341 1.3669937 1.4449175 1.4743389 1.5260021 1.5667644 1.6234096 1.6612222 1.6806694 1.7386787 1.7819091 1.9042916 1.9472911 1.9826585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.42222 2642 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142244 -6.5142234 -6.5141920 -6.5141894 -6.5119795 -6.5119763 -6.5116697 -6.5116672 -6.5045726 -6.5045568 -6.5045023 -6.5044833 -5.7618515 -5.7618512 -3.3048412 -3.3048405 -3.2771255 -3.2771245 -3.2564144 -3.2564132 -1.5116971 -1.5114744 -1.5107984 -1.5105463 -1.5077974 -1.5077430 -1.5047121 -1.5046433 -1.5042956 -1.5042159 -1.5022988 -1.5020369 -1.5015151 -1.5014413 -1.4995349 -1.4994617 -1.4986558 -1.4984893 -1.4968982 -1.4968571 -0.0978559 -0.0662558 0.0237245 0.0325223 0.2224998 0.2594103 0.2809113 0.3118969 0.3956029 0.4313181 0.4362975 0.4450379 0.4767666 0.4784763 0.4968044 0.5021717 0.5541327 0.5572356 0.6586152 0.6643711 0.7098831 0.7246104 0.7672093 0.8124637 0.8621424 0.8780515 0.9689897 1.0178038 1.0364163 1.0742035 1.1085167 1.1261336 1.1585122 1.2102098 1.2892848 1.3333060 1.3735976 1.4579358 1.4894899 1.5111476 1.5742457 1.6095108 1.6385338 1.6778290 1.7239309 1.7746976 1.9101671 1.9715050 1.9949332 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.44444 2643 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142301 -6.5142282 -6.5141983 -6.5141936 -6.5119783 -6.5119762 -6.5116693 -6.5116667 -6.5045728 -6.5045550 -6.5045009 -6.5044820 -5.7618496 -5.7618492 -3.3048765 -3.3048750 -3.2771222 -3.2771212 -3.2564111 -3.2564103 -1.5117420 -1.5115462 -1.5107114 -1.5104916 -1.5078617 -1.5078227 -1.5047739 -1.5047328 -1.5043927 -1.5042952 -1.5022639 -1.5020041 -1.5012975 -1.5012293 -1.4993929 -1.4993162 -1.4986227 -1.4984631 -1.4968940 -1.4968681 -0.0852297 -0.0608663 0.0340713 0.0368862 0.2149176 0.2495759 0.2681890 0.2960129 0.4038896 0.4280287 0.4368049 0.4516674 0.4733013 0.4758456 0.4972206 0.5012124 0.5546620 0.5571308 0.6595469 0.6649362 0.7133724 0.7272362 0.7674617 0.8041823 0.8704851 0.8753838 0.9675168 1.0157265 1.0361262 1.0730479 1.0936533 1.1285793 1.1519443 1.1953246 1.2754391 1.3191471 1.3855897 1.4638609 1.5000792 1.5091613 1.5792911 1.5946052 1.6192316 1.6725799 1.7178991 1.7652010 1.9179501 1.9732562 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.46667 2644 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142358 -6.5142316 -6.5142009 -6.5141946 -6.5119773 -6.5119767 -6.5116687 -6.5116655 -6.5045712 -6.5045545 -6.5044995 -6.5044802 -5.7618482 -5.7618479 -3.3048997 -3.3048988 -3.2771199 -3.2771184 -3.2564093 -3.2564080 -1.5117634 -1.5115933 -1.5106414 -1.5104265 -1.5079311 -1.5078961 -1.5048437 -1.5047781 -1.5044253 -1.5043250 -1.5022377 -1.5019774 -1.5011390 -1.5010739 -1.4992826 -1.4992281 -1.4986018 -1.4984289 -1.4968998 -1.4968543 -0.0742274 -0.0586653 0.0385843 0.0425591 0.2108474 0.2409671 0.2617537 0.2822072 0.4104710 0.4252210 0.4385107 0.4579894 0.4697039 0.4726654 0.4977868 0.5001548 0.5550037 0.5569402 0.6602709 0.6653674 0.7149665 0.7308049 0.7670570 0.7980316 0.8705009 0.8799471 0.9658035 1.0138923 1.0404275 1.0686088 1.0824747 1.1295489 1.1524708 1.1835479 1.2649529 1.3084066 1.3997885 1.4542191 1.5098036 1.5264014 1.5660626 1.5837735 1.6148924 1.6609755 1.7219868 1.7542052 1.9271769 1.9645305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.27273 0.48889 2645 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142328 -6.5142007 -6.5141991 -6.5119774 -6.5119745 -6.5116685 -6.5116639 -6.5045705 -6.5045539 -6.5045007 -6.5044789 -5.7618475 -5.7618473 -3.3049113 -3.3049104 -3.2771187 -3.2771172 -3.2564083 -3.2564068 -1.5117519 -1.5116155 -1.5106051 -1.5103848 -1.5079515 -1.5078768 -1.5048146 -1.5047892 -1.5044245 -1.5044150 -1.5022172 -1.5019577 -1.5010578 -1.5009986 -1.4992188 -1.4991586 -1.4985764 -1.4984326 -1.4968870 -1.4968609 -0.0657344 -0.0601374 0.0396071 0.0467301 0.2094940 0.2352208 0.2616971 0.2721975 0.4144594 0.4231576 0.4402879 0.4635153 0.4671489 0.4688301 0.4984181 0.4992050 0.5552018 0.5567770 0.6606624 0.6655920 0.7156264 0.7331032 0.7669167 0.7944181 0.8694141 0.8837650 0.9646098 1.0126073 1.0483568 1.0596837 1.0775966 1.1306957 1.1542629 1.1766810 1.2592831 1.3025758 1.4137097 1.4400166 1.5262054 1.5445047 1.5483967 1.5654935 1.6239132 1.6483077 1.7314044 1.7426032 1.9361054 1.9551174 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.00000 2646 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140966 -6.5140826 -6.5140687 -6.5140596 -6.5120060 -6.5120003 -6.5116807 -6.5116700 -6.5045835 -6.5045749 -6.5045432 -6.5045125 -5.7619167 -5.7619155 -3.3036974 -3.3036951 -3.2772337 -3.2772326 -3.2565120 -3.2565097 -1.5162190 -1.5160806 -1.5103329 -1.5102060 -1.5086036 -1.5082940 -1.5054639 -1.5051961 -1.5036358 -1.5033037 -1.5029017 -1.5024723 -1.5017410 -1.5016848 -1.5014056 -1.5013239 -1.4991642 -1.4989912 -1.4970778 -1.4967918 -0.2568829 -0.2018343 -0.1454999 -0.1041413 0.2410013 0.2933065 0.3578014 0.4385155 0.4754941 0.4780314 0.4924979 0.4959803 0.5115198 0.5158787 0.5160147 0.5299216 0.5370106 0.5514122 0.7134430 0.7260763 0.8261087 0.8451165 0.8765631 0.9252577 0.9382638 0.9897187 0.9902409 1.1067482 1.1524634 1.1705474 1.2382021 1.2797349 1.3172168 1.3407608 1.4286394 1.4553274 1.4836786 1.4903773 1.5163128 1.5630532 1.5966026 1.6013271 1.6581787 1.6893057 1.6938525 1.7357604 1.7684755 1.7847901 1.7991801 1.8210044 1.8345516 1.8638013 1.8807047 1.9172757 1.9282286 1.9363749 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)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2608.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.02222 2647 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140980 -6.5140831 -6.5140736 -6.5140634 -6.5120052 -6.5120012 -6.5116808 -6.5116714 -6.5045845 -6.5045746 -6.5045433 -6.5045121 -5.7619164 -5.7619151 -3.3037038 -3.3037010 -3.2772329 -3.2772319 -3.2565114 -3.2565095 -1.5162022 -1.5160543 -1.5102870 -1.5102147 -1.5086168 -1.5083176 -1.5054763 -1.5052469 -1.5036279 -1.5032993 -1.5028952 -1.5024654 -1.5017593 -1.5017209 -1.5014205 -1.5013475 -1.4991727 -1.4989901 -1.4970806 -1.4967829 -0.2563730 -0.2013661 -0.1449756 -0.1036628 0.2414615 0.2937170 0.3579918 0.4385725 0.4740927 0.4776519 0.4933634 0.4965785 0.5107198 0.5139562 0.5180684 0.5310784 0.5369094 0.5513616 0.7135793 0.7262724 0.8246692 0.8413202 0.8765069 0.9198001 0.9311382 0.9828780 0.9916171 1.1079208 1.1599784 1.1786421 1.2386141 1.2799233 1.3219996 1.3435991 1.4256516 1.4454438 1.4735657 1.4931224 1.5227414 1.5581859 1.5852085 1.6196600 1.6486193 1.6891548 1.6998978 1.7321260 1.7687470 1.7764260 1.8108604 1.8230840 1.8361388 1.8619898 1.8884262 1.9151317 1.9253311 1.9389689 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 96 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)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.04444 2648 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140863 -6.5140758 -6.5140648 -6.5120044 -6.5119991 -6.5116785 -6.5116698 -6.5045838 -6.5045718 -6.5045412 -6.5045113 -5.7619153 -5.7619141 -3.3037216 -3.3037180 -3.2772309 -3.2772300 -3.2565091 -3.2565079 -1.5160972 -1.5159629 -1.5101556 -1.5100999 -1.5086468 -1.5083681 -1.5054809 -1.5052709 -1.5035936 -1.5032497 -1.5028744 -1.5024439 -1.5018200 -1.5017351 -1.5014282 -1.5013890 -1.4991643 -1.4989402 -1.4970756 -1.4967482 -0.2548439 -0.1999623 -0.1434030 -0.1022283 0.2428387 0.2949439 0.3585468 0.4387190 0.4706386 0.4766599 0.4950868 0.4982948 0.5088433 0.5120964 0.5203535 0.5340019 0.5365756 0.5511799 0.7139827 0.7268507 0.8164160 0.8351310 0.8758187 0.9051093 0.9129823 0.9655299 0.9940414 1.1107264 1.1802296 1.2000014 1.2397229 1.2796412 1.3351552 1.3495314 1.4162664 1.4303373 1.4561943 1.4956454 1.5140816 1.5608340 1.5846951 1.6066418 1.6586579 1.6858018 1.7084161 1.7268535 1.7555076 1.7869195 1.8191891 1.8277176 1.8390200 1.8666137 1.8975350 1.9125990 1.9264164 1.9474656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.37500 0.31818 0.06667 2649 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140881 -6.5140764 -6.5140713 -6.5120046 -6.5119982 -6.5116780 -6.5116703 -6.5045831 -6.5045711 -6.5045407 -6.5045124 -5.7619137 -5.7619125 -3.3037498 -3.3037477 -3.2772283 -3.2772273 -3.2565067 -3.2565055 -1.5159356 -1.5157643 -1.5099200 -1.5098827 -1.5087127 -1.5084376 -1.5055162 -1.5053166 -1.5035364 -1.5032128 -1.5028526 -1.5024095 -1.5018817 -1.5018412 -1.5014895 -1.5014445 -1.4991504 -1.4989243 -1.4970727 -1.4967577 -0.2522984 -0.1976271 -0.1407850 -0.0998424 0.2451186 0.2969665 0.3594154 0.4388676 0.4662143 0.4753535 0.4965033 0.5006887 0.5066155 0.5106959 0.5226685 0.5359027 0.5378033 0.5507806 0.7146099 0.7277547 0.7979924 0.8324856 0.8703877 0.8845922 0.8930939 0.9414206 0.9968006 1.1138843 1.2084919 1.2282449 1.2411431 1.2776705 1.3481719 1.3548227 1.4079358 1.4151579 1.4458103 1.4934788 1.4986852 1.5598031 1.5806427 1.5820236 1.6726365 1.6829290 1.7155543 1.7265316 1.7497553 1.7972552 1.8247500 1.8302194 1.8452999 1.8652020 1.8993696 1.9270667 1.9413553 1.9617543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.08889 2650 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140949 -6.5140797 -6.5140781 -6.5120025 -6.5119936 -6.5116780 -6.5116699 -6.5045799 -6.5045689 -6.5045400 -6.5045119 -5.7619114 -5.7619103 -3.3037898 -3.3037872 -3.2772246 -3.2772235 -3.2565038 -3.2565019 -1.5157184 -1.5155313 -1.5096283 -1.5096126 -1.5087989 -1.5085233 -1.5056067 -1.5054051 -1.5034510 -1.5031657 -1.5027988 -1.5023674 -1.5019715 -1.5019378 -1.5015652 -1.5015204 -1.4991247 -1.4989036 -1.4970368 -1.4967575 -0.2487410 -0.1943672 -0.1371257 -0.0965116 0.2482784 0.2997490 0.3605144 0.4388492 0.4614865 0.4740099 0.4968002 0.5024014 0.5053208 0.5102242 0.5248314 0.5347127 0.5417820 0.5500812 0.7153841 0.7288050 0.7748840 0.8288089 0.8510030 0.8614493 0.8863779 0.9139071 0.9995181 1.1164732 1.2357765 1.2415422 1.2564076 1.2776766 1.3459882 1.3592561 1.3963805 1.4125781 1.4515897 1.4789607 1.5038724 1.5395051 1.5559398 1.5719488 1.6676155 1.6956854 1.7042505 1.7349887 1.7686606 1.8041030 1.8175416 1.8315065 1.8537477 1.8700606 1.9070857 1.9476672 1.9625378 1.9855256 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)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.11111 2651 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140989 -6.5140839 -6.5140817 -6.5120018 -6.5119938 -6.5116769 -6.5116685 -6.5045785 -6.5045681 -6.5045389 -6.5045119 -5.7619085 -5.7619075 -3.3038385 -3.3038369 -3.2772195 -3.2772183 -3.2564993 -3.2564981 -1.5153860 -1.5152322 -1.5092689 -1.5092207 -1.5088789 -1.5086478 -1.5056708 -1.5054741 -1.5033663 -1.5031262 -1.5027454 -1.5023236 -1.5020821 -1.5019916 -1.5016978 -1.5016222 -1.4991033 -1.4988865 -1.4970356 -1.4967679 -0.2441783 -0.1901929 -0.1324319 -0.0922480 0.2522797 0.3032368 0.3617186 0.4383413 0.4569649 0.4728169 0.4953850 0.5012683 0.5071358 0.5108317 0.5265488 0.5327941 0.5451074 0.5492507 0.7161663 0.7292599 0.7515309 0.8142504 0.8259437 0.8471870 0.8812816 0.8903300 1.0021145 1.1179385 1.2276829 1.2553046 1.2717207 1.2970319 1.3426210 1.3513190 1.3810000 1.4283952 1.4682650 1.4702310 1.5131874 1.5180456 1.5325088 1.5562102 1.6469839 1.6810172 1.7313454 1.7346309 1.7951177 1.8008218 1.8172999 1.8334935 1.8546350 1.8920850 1.9222917 1.9592222 1.9869042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.13333 2652 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5141047 -6.5140914 -6.5140880 -6.5119993 -6.5119920 -6.5116730 -6.5116702 -6.5045770 -6.5045663 -6.5045347 -6.5045099 -5.7619052 -5.7619041 -3.3038972 -3.3038959 -3.2772135 -3.2772131 -3.2564946 -3.2564926 -1.5150270 -1.5149172 -1.5091182 -1.5089093 -1.5087376 -1.5086760 -1.5057924 -1.5055815 -1.5032775 -1.5030870 -1.5026566 -1.5023480 -1.5021320 -1.5020331 -1.5018453 -1.5017245 -1.4991004 -1.4988286 -1.4970121 -1.4967227 -0.2386194 -0.1851184 -0.1267125 -0.0870648 0.2570701 0.3073462 0.3628559 0.4367785 0.4532520 0.4718654 0.4924878 0.4993979 0.5095059 0.5118867 0.5271163 0.5304024 0.5456643 0.5498554 0.7166709 0.7225414 0.7364285 0.7902670 0.8000375 0.8414302 0.8578987 0.8898199 1.0045381 1.1178216 1.2077304 1.2582135 1.2713932 1.3201006 1.3291698 1.3533309 1.3848147 1.4426112 1.4615014 1.4772806 1.4994837 1.5102576 1.5404099 1.5518897 1.6206035 1.6603848 1.7282476 1.7572818 1.7931622 1.8083929 1.8313141 1.8437648 1.8651204 1.9136842 1.9348967 1.9706507 1.9782282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.15556 2653 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5141134 -6.5141006 -6.5140979 -6.5119970 -6.5119876 -6.5116694 -6.5116687 -6.5045731 -6.5045622 -6.5045327 -6.5045081 -5.7619013 -5.7619003 -3.3039634 -3.3039630 -3.2772068 -3.2772065 -3.2564883 -3.2564867 -1.5146996 -1.5145861 -1.5092422 -1.5089960 -1.5083264 -1.5082740 -1.5059211 -1.5057005 -1.5031844 -1.5030541 -1.5026071 -1.5024203 -1.5021343 -1.5020318 -1.5019610 -1.5018648 -1.4990571 -1.4987830 -1.4969593 -1.4967236 -0.2320771 -0.1791628 -0.1199797 -0.0809839 0.2625695 0.3119545 0.3637061 0.4335559 0.4509299 0.4711073 0.4885722 0.4972668 0.5100646 0.5127014 0.5251366 0.5294231 0.5439458 0.5510154 0.7051267 0.7162871 0.7334930 0.7666048 0.7769439 0.8216827 0.8512090 0.8920767 1.0066445 1.1155402 1.1839184 1.2470276 1.2702679 1.2956162 1.3379221 1.3688606 1.3966423 1.4474918 1.4547836 1.4678035 1.4891037 1.5122640 1.5621091 1.5782185 1.5943739 1.6372997 1.7146342 1.7621225 1.8080619 1.8127088 1.8425734 1.8503602 1.8975739 1.9229123 1.9390826 1.9649164 1.9886681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.17778 2654 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141290 -6.5141217 -6.5141119 -6.5141052 -6.5119961 -6.5119895 -6.5116702 -6.5116687 -6.5045725 -6.5045605 -6.5045319 -6.5045086 -5.7618973 -5.7618962 -3.3040377 -3.3040359 -3.2772005 -3.2772001 -3.2564821 -3.2564807 -1.5143194 -1.5142179 -1.5094826 -1.5092146 -1.5078537 -1.5077731 -1.5060786 -1.5058534 -1.5031845 -1.5030197 -1.5026673 -1.5025205 -1.5021992 -1.5020611 -1.5019795 -1.5018792 -1.4990232 -1.4987944 -1.4969770 -1.4967273 -0.2245676 -0.1723517 -0.1122500 -0.0740333 0.2686589 0.3168684 0.3640079 0.4285755 0.4499602 0.4702342 0.4835996 0.4946117 0.5055272 0.5130985 0.5235274 0.5292179 0.5419580 0.5505498 0.6898149 0.7137243 0.7276869 0.7458790 0.7627760 0.7975405 0.8530277 0.8947595 1.0081220 1.1103083 1.1600903 1.2259943 1.2620584 1.2795965 1.3386339 1.3723243 1.3939928 1.4281858 1.4544852 1.4867985 1.4955191 1.5171633 1.5642733 1.5989286 1.6093188 1.6175501 1.7015149 1.7624181 1.8084472 1.8175863 1.8531139 1.8693279 1.9113374 1.9303937 1.9460184 1.9607460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.37500 0.31818 0.20000 2655 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141392 -6.5141306 -6.5141208 -6.5141135 -6.5119918 -6.5119880 -6.5116699 -6.5116689 -6.5045714 -6.5045584 -6.5045298 -6.5045075 -5.7618928 -5.7618918 -3.3041163 -3.3041143 -3.2771931 -3.2771927 -3.2564756 -3.2564741 -1.5139308 -1.5138375 -1.5096460 -1.5094126 -1.5073137 -1.5072239 -1.5062325 -1.5060033 -1.5032598 -1.5030290 -1.5027572 -1.5025995 -1.5023206 -1.5020706 -1.5019316 -1.5017386 -1.4989878 -1.4987608 -1.4969694 -1.4967080 -0.2161123 -0.1647189 -0.1035443 -0.0662503 0.2751498 0.3217849 0.3634851 0.4220881 0.4497880 0.4680680 0.4774871 0.4900928 0.4991545 0.5107292 0.5227899 0.5296411 0.5402074 0.5481989 0.6785677 0.7077327 0.7150650 0.7313085 0.7585879 0.7784748 0.8562416 0.8974690 1.0084358 1.1013494 1.1386435 1.2038583 1.2336002 1.2852810 1.3355876 1.3570894 1.3795633 1.4005015 1.4624484 1.5031450 1.5231257 1.5297806 1.5442238 1.5915427 1.6283795 1.6450040 1.7073615 1.7621195 1.8018866 1.8184427 1.8547093 1.8809831 1.9075051 1.9403621 1.9566330 1.9881929 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)) : 0.060 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= 0.37500 0.31818 0.22222 2656 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141498 -6.5141357 -6.5141265 -6.5141227 -6.5119880 -6.5119865 -6.5116702 -6.5116689 -6.5045716 -6.5045565 -6.5045269 -6.5045066 -5.7618881 -5.7618872 -3.3041980 -3.3041967 -3.2771853 -3.2771850 -3.2564687 -3.2564674 -1.5134919 -1.5134436 -1.5098242 -1.5095839 -1.5068869 -1.5067458 -1.5062375 -1.5060451 -1.5033686 -1.5031292 -1.5028143 -1.5027031 -1.5024517 -1.5021263 -1.5017287 -1.5015677 -1.4989739 -1.4987299 -1.4969615 -1.4966945 -0.2067391 -0.1563089 -0.0938912 -0.0576848 0.2817320 0.3261799 0.3619309 0.4140733 0.4497283 0.4607048 0.4724940 0.4830363 0.4958137 0.5046793 0.5210530 0.5297913 0.5390862 0.5453661 0.6709942 0.6995292 0.7005931 0.7220053 0.7560983 0.7703522 0.8599471 0.8998278 1.0068202 1.0886584 1.1213503 1.1813201 1.2065075 1.2914379 1.3239642 1.3373817 1.3666274 1.3744973 1.4624731 1.5052311 1.5202208 1.5513980 1.5629215 1.5796824 1.6370502 1.6889455 1.7357577 1.7584403 1.7976090 1.8176541 1.8491397 1.8682884 1.9162312 1.9423381 1.9825590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.24444 2657 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141574 -6.5141464 -6.5141400 -6.5141333 -6.5119865 -6.5119842 -6.5116701 -6.5116671 -6.5045726 -6.5045557 -6.5045243 -6.5045051 -5.7618833 -5.7618825 -3.3042827 -3.3042815 -3.2771776 -3.2771768 -3.2564617 -3.2564604 -1.5131475 -1.5130290 -1.5100478 -1.5097823 -1.5068022 -1.5065502 -1.5059058 -1.5058261 -1.5035273 -1.5032563 -1.5029928 -1.5027778 -1.5025132 -1.5021530 -1.5015165 -1.5013376 -1.4989263 -1.4986662 -1.4969646 -1.4967369 -0.1964844 -0.1471806 -0.0833286 -0.0484054 0.2878523 0.3291213 0.3594005 0.4042168 0.4480091 0.4487795 0.4692132 0.4765289 0.4941832 0.4963180 0.5168617 0.5271740 0.5392651 0.5448470 0.6660135 0.6867704 0.6939796 0.7147103 0.7527689 0.7727441 0.8637166 0.9013548 1.0025486 1.0738303 1.1090956 1.1569270 1.1835209 1.2897941 1.3081392 1.3178516 1.3470165 1.3660500 1.4563563 1.4885120 1.5184421 1.5495781 1.5687731 1.6103571 1.6644414 1.7192644 1.7556862 1.7714645 1.8044624 1.8145456 1.8322986 1.8655193 1.9185743 1.9424476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.26667 2658 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141680 -6.5141568 -6.5141471 -6.5141411 -6.5119870 -6.5119844 -6.5116694 -6.5116667 -6.5045725 -6.5045535 -6.5045235 -6.5045030 -5.7618784 -5.7618777 -3.3043669 -3.3043663 -3.2771698 -3.2771683 -3.2564546 -3.2564536 -1.5127772 -1.5126599 -1.5102656 -1.5100348 -1.5069060 -1.5066106 -1.5053714 -1.5052555 -1.5036789 -1.5034051 -1.5031956 -1.5029443 -1.5025027 -1.5021398 -1.5012735 -1.5011149 -1.4988911 -1.4986251 -1.4969924 -1.4967489 -0.1853966 -0.1374121 -0.0719063 -0.0385032 0.2924590 0.3291477 0.3564096 0.3926008 0.4343797 0.4452302 0.4654242 0.4724783 0.4859039 0.4943395 0.5107762 0.5218656 0.5407419 0.5469004 0.6624647 0.6771515 0.6890978 0.7113014 0.7515479 0.7788486 0.8670981 0.9014675 0.9955943 1.0592260 1.1018755 1.1312021 1.1637106 1.2682513 1.2952220 1.3020431 1.3364790 1.3622517 1.4493432 1.4658884 1.5220445 1.5330479 1.5690312 1.6566664 1.7025858 1.7087698 1.7819381 1.7926034 1.8049437 1.8179037 1.8326859 1.8707863 1.9189648 1.9435653 1.9957255 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.28889 2659 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141752 -6.5141704 -6.5141571 -6.5141529 -6.5119883 -6.5119834 -6.5116698 -6.5116677 -6.5045734 -6.5045528 -6.5045229 -6.5045020 -5.7618737 -5.7618731 -3.3044511 -3.3044500 -3.2771621 -3.2771607 -3.2564480 -3.2564468 -1.5124363 -1.5122976 -1.5105041 -1.5102530 -1.5070596 -1.5068209 -1.5048244 -1.5047165 -1.5038271 -1.5035444 -1.5033805 -1.5032085 -1.5024436 -1.5021397 -1.5010177 -1.5008662 -1.4988559 -1.4986163 -1.4969975 -1.4967678 -0.1735381 -0.1271075 -0.0596920 -0.0281040 0.2936094 0.3251449 0.3531968 0.3807430 0.4204440 0.4396679 0.4610531 0.4708507 0.4765176 0.4940386 0.5049658 0.5155748 0.5429676 0.5499508 0.6596206 0.6704913 0.6866759 0.7121562 0.7516874 0.7866120 0.8694230 0.8996630 0.9870531 1.0468007 1.0973300 1.1077702 1.1450457 1.2405185 1.2727347 1.2893081 1.3407867 1.3563629 1.4382932 1.4501190 1.5081620 1.5324591 1.5733603 1.6835117 1.7002756 1.7425921 1.7751386 1.7980542 1.8103748 1.8400670 1.8479722 1.8975891 1.9178117 1.9471030 1.9884535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.31111 2660 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141831 -6.5141780 -6.5141638 -6.5141568 -6.5119854 -6.5119819 -6.5116717 -6.5116655 -6.5045704 -6.5045516 -6.5045205 -6.5044991 -5.7618691 -5.7618685 -3.3045314 -3.3045303 -3.2771544 -3.2771533 -3.2564409 -3.2564399 -1.5121659 -1.5119707 -1.5106352 -1.5104370 -1.5071733 -1.5069768 -1.5044165 -1.5042637 -1.5038625 -1.5035499 -1.5035195 -1.5032934 -1.5023696 -1.5020868 -1.5007272 -1.5006070 -1.4988057 -1.4985872 -1.4970004 -1.4967554 -0.1609934 -0.1164067 -0.0467801 -0.0173800 0.2888034 0.3177485 0.3480213 0.3714751 0.4059375 0.4353459 0.4562228 0.4649707 0.4738786 0.4927574 0.5013123 0.5095655 0.5455492 0.5531288 0.6575045 0.6662143 0.6872135 0.7157443 0.7523768 0.7954967 0.8696061 0.8960119 0.9785871 1.0378606 1.0796292 1.1021478 1.1273234 1.2124085 1.2471793 1.2768043 1.3463178 1.3528525 1.4167367 1.4484179 1.4893369 1.5407809 1.5796449 1.6596975 1.7168122 1.7721683 1.7763571 1.7898981 1.8296349 1.8367528 1.8942528 1.9112422 1.9353198 1.9552559 1.9926609 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)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.33333 2661 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141942 -6.5141925 -6.5141686 -6.5141671 -6.5119839 -6.5119821 -6.5116732 -6.5116669 -6.5045713 -6.5045516 -6.5045183 -6.5044969 -5.7618648 -5.7618642 -3.3046080 -3.3046071 -3.2771475 -3.2771462 -3.2564345 -3.2564336 -1.5119208 -1.5117320 -1.5107868 -1.5105943 -1.5073486 -1.5072137 -1.5043717 -1.5042144 -1.5038538 -1.5037081 -1.5032372 -1.5031627 -1.5023109 -1.5020455 -1.5004723 -1.5003595 -1.4987672 -1.4985952 -1.4969870 -1.4967973 -0.1478760 -0.1054998 -0.0333019 -0.0065664 0.2776691 0.3075691 0.3387866 0.3648284 0.3935597 0.4342115 0.4513902 0.4564727 0.4755487 0.4899920 0.4999069 0.5049228 0.5482563 0.5560375 0.6563379 0.6638176 0.6901255 0.7205319 0.7533947 0.8051624 0.8660863 0.8916970 0.9714908 1.0327738 1.0589332 1.0993120 1.1155817 1.1851518 1.2218509 1.2625928 1.3404697 1.3615167 1.3971897 1.4427246 1.4813616 1.5498528 1.5865387 1.6357311 1.7035740 1.7638391 1.7822555 1.8203506 1.8246822 1.8686736 1.9060237 1.9356901 1.9610751 1.9692786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.35556 2662 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141999 -6.5141744 -6.5141721 -6.5119828 -6.5119799 -6.5116709 -6.5116652 -6.5045681 -6.5045502 -6.5045145 -6.5044914 -5.7618608 -5.7618602 -3.3046784 -3.3046766 -3.2771406 -3.2771393 -3.2564278 -3.2564271 -1.5117473 -1.5115151 -1.5108866 -1.5106727 -1.5074744 -1.5073542 -1.5044432 -1.5042714 -1.5039344 -1.5038182 -1.5028269 -1.5027783 -1.5022107 -1.5019681 -1.5001998 -1.5000903 -1.4987027 -1.4985599 -1.4969406 -1.4967967 -0.1343392 -0.0946451 -0.0194430 0.0040187 0.2628609 0.2947835 0.3256846 0.3545295 0.3893244 0.4361582 0.4471869 0.4489637 0.4772699 0.4868763 0.4985069 0.5028243 0.5509500 0.5584786 0.6560992 0.6628298 0.6947572 0.7251757 0.7551006 0.8151016 0.8582215 0.8880411 0.9661455 1.0307638 1.0416924 1.0863173 1.1173687 1.1593627 1.1978288 1.2462445 1.3320586 1.3691973 1.3837063 1.4314123 1.4869609 1.5575884 1.5925675 1.6145724 1.6848229 1.7435466 1.7823804 1.8085559 1.8666716 1.8943124 1.9163601 1.9599842 1.9803675 1.9930727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.37778 2663 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142095 -6.5142080 -6.5141814 -6.5141786 -6.5119839 -6.5119778 -6.5116684 -6.5116653 -6.5045698 -6.5045489 -6.5045128 -6.5044888 -5.7618571 -5.7618566 -3.3047413 -3.3047400 -3.2771347 -3.2771333 -3.2564226 -3.2564213 -1.5116894 -1.5114230 -1.5109127 -1.5106542 -1.5075796 -1.5074917 -1.5045562 -1.5044483 -1.5040754 -1.5040018 -1.5025252 -1.5024081 -1.5020229 -1.5018784 -1.4999419 -1.4998184 -1.4986693 -1.4984962 -1.4969368 -1.4968397 -0.1205940 -0.0841957 -0.0054749 0.0139587 0.2472205 0.2805804 0.3099397 0.3393043 0.3928371 0.4401324 0.4426866 0.4442857 0.4779847 0.4841030 0.4970191 0.5025379 0.5535113 0.5603308 0.6565506 0.6627768 0.7006315 0.7284952 0.7581617 0.8235952 0.8487013 0.8847779 0.9621193 1.0283033 1.0307537 1.0728177 1.1234558 1.1355734 1.1758901 1.2285694 1.3198368 1.3697590 1.3783725 1.4266293 1.4987153 1.5579863 1.5952290 1.6025596 1.6688049 1.7217551 1.7764352 1.7930329 1.8966694 1.9089877 1.9460315 1.9797505 1.9972512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.40000 2664 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142179 -6.5142165 -6.5141874 -6.5141849 -6.5119810 -6.5119767 -6.5116691 -6.5116653 -6.5045691 -6.5045485 -6.5045103 -6.5044875 -5.7618540 -5.7618537 -3.3047957 -3.3047953 -3.2771295 -3.2771283 -3.2564176 -3.2564169 -1.5116717 -1.5114338 -1.5108168 -1.5105942 -1.5077231 -1.5076676 -1.5046459 -1.5045716 -1.5042088 -1.5041389 -1.5023643 -1.5021590 -1.5017645 -1.5017024 -1.4997183 -1.4996234 -1.4986277 -1.4984430 -1.4969191 -1.4968541 -0.1069337 -0.0746258 0.0082038 0.0227541 0.2327256 0.2664026 0.2933074 0.3224392 0.3994250 0.4376238 0.4418442 0.4462344 0.4771128 0.4818910 0.4965598 0.5024783 0.5558237 0.5615784 0.6574073 0.6632467 0.7073457 0.7301941 0.7627080 0.8231663 0.8466479 0.8810500 0.9588451 1.0206532 1.0284644 1.0637723 1.1143318 1.1301148 1.1570560 1.2107648 1.3053148 1.3581679 1.3830096 1.4330745 1.5129324 1.5453490 1.5925737 1.6037776 1.6604096 1.6996181 1.7645964 1.7783359 1.9011407 1.9432177 1.9667818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.42222 2665 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142241 -6.5142227 -6.5141915 -6.5141904 -6.5119816 -6.5119760 -6.5116709 -6.5116626 -6.5045677 -6.5045490 -6.5045146 -6.5044849 -5.7618515 -5.7618511 -3.3048412 -3.3048403 -3.2771253 -3.2771241 -3.2564143 -3.2564130 -1.5117064 -1.5114962 -1.5107101 -1.5105439 -1.5078068 -1.5077594 -1.5047335 -1.5046806 -1.5043042 -1.5042553 -1.5023029 -1.5020505 -1.5014925 -1.5014733 -1.4995378 -1.4994108 -1.4985911 -1.4984504 -1.4969902 -1.4968724 -0.0937606 -0.0665553 0.0209934 0.0299091 0.2207117 0.2533312 0.2778166 0.3056512 0.4065274 0.4335461 0.4418605 0.4519410 0.4749384 0.4799577 0.4969517 0.5021732 0.5577722 0.5623044 0.6584076 0.6639316 0.7142713 0.7312722 0.7677515 0.8127504 0.8542244 0.8766140 0.9561490 1.0158425 1.0246144 1.0599201 1.0968674 1.1338338 1.1443864 1.1940744 1.2915719 1.3424963 1.3924465 1.4457759 1.5211744 1.5343493 1.5805131 1.6136672 1.6610309 1.6779891 1.7488847 1.7646272 1.9080733 1.9649994 1.9839584 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.44444 2666 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142289 -6.5141954 -6.5141938 -6.5119805 -6.5119756 -6.5116732 -6.5116628 -6.5045674 -6.5045500 -6.5045130 -6.5044832 -5.7618496 -5.7618492 -3.3048761 -3.3048751 -3.2771221 -3.2771213 -3.2564117 -3.2564099 -1.5117456 -1.5115766 -1.5106405 -1.5104827 -1.5079017 -1.5078577 -1.5048310 -1.5047654 -1.5043654 -1.5043433 -1.5022534 -1.5020089 -1.5012617 -1.5012425 -1.4993928 -1.4992884 -1.4985732 -1.4984414 -1.4969735 -1.4968860 -0.0816245 -0.0607324 0.0318592 0.0352851 0.2119861 0.2420038 0.2656696 0.2900330 0.4127192 0.4302397 0.4434784 0.4576510 0.4721150 0.4778712 0.4976732 0.5015568 0.5592333 0.5626826 0.6593411 0.6645956 0.7199615 0.7337485 0.7714454 0.8016876 0.8626532 0.8723460 0.9539940 1.0117132 1.0221820 1.0568157 1.0855284 1.1273342 1.1449630 1.1797580 1.2807821 1.3273013 1.4046255 1.4605788 1.5047236 1.5488624 1.5637722 1.6246384 1.6573123 1.6677095 1.7329062 1.7510414 1.9170333 1.9710313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 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 1084.169 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.46667 2667 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142326 -6.5142006 -6.5141965 -6.5119793 -6.5119765 -6.5116733 -6.5116632 -6.5045681 -6.5045505 -6.5045111 -6.5044837 -5.7618483 -5.7618480 -3.3049002 -3.3048988 -3.2771199 -3.2771191 -3.2564099 -3.2564081 -1.5117910 -1.5116187 -1.5105824 -1.5104521 -1.5079537 -1.5079141 -1.5048958 -1.5048263 -1.5044486 -1.5043965 -1.5022498 -1.5019975 -1.5011190 -1.5010869 -1.4992992 -1.4991901 -1.4985611 -1.4984382 -1.4969696 -1.4968848 -0.0712391 -0.0579260 0.0373763 0.0412489 0.2067534 0.2329729 0.2588533 0.2767291 0.4172760 0.4275606 0.4463979 0.4627934 0.4690980 0.4754651 0.4984353 0.5007536 0.5601180 0.5629177 0.6600504 0.6650928 0.7228123 0.7391522 0.7712029 0.7943520 0.8655411 0.8727423 0.9522990 1.0074282 1.0238951 1.0493162 1.0827249 1.1203266 1.1482985 1.1690034 1.2740947 1.3149678 1.4181711 1.4715376 1.4918291 1.5445145 1.5682031 1.6241537 1.6506489 1.6727998 1.7202579 1.7379476 1.9269378 1.9666091 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1081.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.48889 2668 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142333 -6.5142019 -6.5141974 -6.5119780 -6.5119765 -6.5116738 -6.5116615 -6.5045672 -6.5045503 -6.5045079 -6.5044820 -5.7618475 -5.7618474 -3.3049115 -3.3049108 -3.2771185 -3.2771180 -3.2564082 -3.2564070 -1.5118213 -1.5116436 -1.5105536 -1.5104118 -1.5080087 -1.5079009 -1.5048954 -1.5048314 -1.5044573 -1.5043958 -1.5022047 -1.5019602 -1.5010315 -1.5009870 -1.4992323 -1.4991687 -1.4985431 -1.4984210 -1.4969641 -1.4968925 -0.0634865 -0.0586464 0.0388909 0.0456811 0.2045390 0.2275997 0.2576019 0.2675602 0.4200196 0.4256302 0.4490457 0.4666167 0.4669034 0.4729775 0.4991617 0.4999354 0.5604821 0.5630752 0.6604339 0.6653570 0.7236954 0.7449272 0.7673400 0.7920323 0.8639814 0.8761537 0.9512826 1.0045715 1.0294249 1.0396280 1.0841601 1.1160795 1.1508163 1.1626816 1.2713241 1.3077748 1.4300670 1.4652974 1.4986555 1.5286107 1.5874063 1.6070474 1.6599677 1.6717939 1.7158794 1.7273617 1.9354712 1.9595411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.00000 2669 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140849 -6.5140707 -6.5140658 -6.5120062 -6.5120029 -6.5116798 -6.5116696 -6.5045810 -6.5045720 -6.5045431 -6.5045170 -5.7619166 -5.7619156 -3.3036980 -3.3036954 -3.2772337 -3.2772325 -3.2565118 -3.2565096 -1.5162258 -1.5161104 -1.5103294 -1.5102890 -1.5085954 -1.5083711 -1.5054476 -1.5052455 -1.5035742 -1.5032195 -1.5030062 -1.5025628 -1.5016800 -1.5016453 -1.5014437 -1.5013848 -1.4990994 -1.4989605 -1.4970814 -1.4968297 -0.2501347 -0.2051497 -0.1478707 -0.1125784 0.2571047 0.3062142 0.3626614 0.4374315 0.4614307 0.4696610 0.4921727 0.4948293 0.5127800 0.5162647 0.5172949 0.5275693 0.5380784 0.5498923 0.7042567 0.7133738 0.8313820 0.8529198 0.8695986 0.9142216 0.9432314 0.9832118 1.0032359 1.1059430 1.1546444 1.1684849 1.2415898 1.2884506 1.3193921 1.3516465 1.4495608 1.4689911 1.4705453 1.4934220 1.5367580 1.5817614 1.6030901 1.6050975 1.6500366 1.6771684 1.6862081 1.7131722 1.7546533 1.7692409 1.7743162 1.7994421 1.8234634 1.8396524 1.8849584 1.9247009 1.9291896 1.9473582 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 96 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)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.02222 2670 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140845 -6.5140717 -6.5140627 -6.5120039 -6.5120011 -6.5116773 -6.5116687 -6.5045783 -6.5045701 -6.5045414 -6.5045154 -5.7619162 -5.7619152 -3.3037030 -3.3037008 -3.2772326 -3.2772317 -3.2565103 -3.2565087 -1.5161733 -1.5160637 -1.5102946 -1.5102316 -1.5085919 -1.5083445 -1.5054299 -1.5052470 -1.5035241 -1.5032027 -1.5029815 -1.5025481 -1.5016774 -1.5016378 -1.5014422 -1.5013690 -1.4990707 -1.4989317 -1.4970756 -1.4968191 -0.2496277 -0.2046781 -0.1473464 -0.1120933 0.2575466 0.3066190 0.3628328 0.4374393 0.4611343 0.4688615 0.4927530 0.4951837 0.5118493 0.5145465 0.5191528 0.5287936 0.5380555 0.5498713 0.7043727 0.7135635 0.8303026 0.8486292 0.8695322 0.9086767 0.9363391 0.9764995 1.0043161 1.1072566 1.1622430 1.1767493 1.2420673 1.2896479 1.3238578 1.3544587 1.4437519 1.4609520 1.4707712 1.4876634 1.5392696 1.5734283 1.5913080 1.6199349 1.6423016 1.6790640 1.6973362 1.7111423 1.7507056 1.7644099 1.7859189 1.8021153 1.8252683 1.8440000 1.8888627 1.9216540 1.9219726 1.9542046 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)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.04444 2671 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140861 -6.5140739 -6.5140662 -6.5120035 -6.5120009 -6.5116776 -6.5116689 -6.5045788 -6.5045704 -6.5045421 -6.5045151 -5.7619152 -5.7619142 -3.3037217 -3.3037177 -3.2772310 -3.2772302 -3.2565095 -3.2565071 -1.5160732 -1.5159681 -1.5101466 -1.5101111 -1.5086148 -1.5084061 -1.5054611 -1.5052923 -1.5035074 -1.5031859 -1.5029599 -1.5025257 -1.5017495 -1.5017203 -1.5014794 -1.5014260 -1.4990686 -1.4989282 -1.4970797 -1.4968185 -0.2481076 -0.2032649 -0.1457748 -0.1106397 0.2588652 0.3078250 0.3633236 0.4374137 0.4601264 0.4669774 0.4938980 0.4964185 0.5097678 0.5124739 0.5215795 0.5315618 0.5380772 0.5497815 0.7047054 0.7141169 0.8233665 0.8407681 0.8686969 0.8939015 0.9186067 0.9588813 1.0067525 1.1104065 1.1826831 1.1986484 1.2434149 1.2911154 1.3366089 1.3620817 1.4272829 1.4494716 1.4623679 1.4813807 1.5265541 1.5698765 1.5848948 1.5987975 1.6570627 1.6826268 1.7090963 1.7126299 1.7450506 1.7698303 1.7945083 1.8095061 1.8273136 1.8610899 1.8972630 1.9123060 1.9166103 1.9661834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.06667 2672 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140905 -6.5140730 -6.5140724 -6.5120032 -6.5120003 -6.5116779 -6.5116703 -6.5045801 -6.5045706 -6.5045423 -6.5045179 -5.7619136 -5.7619127 -3.3037501 -3.3037474 -3.2772285 -3.2772275 -3.2565074 -3.2565057 -1.5159071 -1.5157617 -1.5099027 -1.5098874 -1.5086692 -1.5084625 -1.5054793 -1.5053582 -1.5034637 -1.5031600 -1.5029248 -1.5024943 -1.5019010 -1.5018419 -1.5015547 -1.5014894 -1.4990990 -1.4989200 -1.4970792 -1.4968198 -0.2455772 -0.2009141 -0.1431582 -0.1082213 0.2610452 0.3098135 0.3640741 0.4372243 0.4581147 0.4651237 0.4947848 0.4984895 0.5074679 0.5107486 0.5239714 0.5339828 0.5389041 0.5495399 0.7052253 0.7150108 0.8052647 0.8371861 0.8619444 0.8771429 0.8964455 0.9346758 1.0095758 1.1140078 1.2110968 1.2283774 1.2453868 1.2892373 1.3537057 1.3702054 1.4108503 1.4340760 1.4514859 1.4801627 1.5081887 1.5584764 1.5697444 1.5756200 1.6752159 1.6836489 1.7053234 1.7238119 1.7527417 1.7791614 1.8013675 1.8211185 1.8306722 1.8742689 1.9000176 1.9128377 1.9313178 1.9774298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.08889 2673 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5140941 -6.5140796 -6.5140765 -6.5120035 -6.5119968 -6.5116712 -6.5116694 -6.5045744 -6.5045675 -6.5045400 -6.5045173 -5.7619113 -5.7619104 -3.3037898 -3.3037876 -3.2772244 -3.2772235 -3.2565040 -3.2565023 -1.5156572 -1.5155221 -1.5096074 -1.5095967 -1.5087578 -1.5085694 -1.5055721 -1.5054289 -1.5034030 -1.5030877 -1.5028460 -1.5024525 -1.5019655 -1.5019280 -1.5016281 -1.5015629 -1.4990919 -1.4988976 -1.4970407 -1.4967586 -0.2420407 -0.1976319 -0.1395009 -0.1048443 0.2640583 0.3125515 0.3649794 0.4366186 0.4551768 0.4640199 0.4951119 0.5002620 0.5059381 0.5097245 0.5260634 0.5340570 0.5417101 0.5490332 0.7058691 0.7161784 0.7816476 0.8312859 0.8428297 0.8628463 0.8823523 0.9075151 1.0123565 1.1170787 1.2406327 1.2471158 1.2599499 1.2844581 1.3605477 1.3749446 1.3979974 1.4253126 1.4499315 1.4781732 1.4994778 1.5358746 1.5444341 1.5590848 1.6652941 1.6889818 1.7126428 1.7288742 1.7714784 1.7956697 1.8056206 1.8269894 1.8431803 1.8671607 1.9105215 1.9398537 1.9550132 1.9879841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.11111 2674 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140992 -6.5140857 -6.5140807 -6.5120012 -6.5119911 -6.5116696 -6.5116682 -6.5045716 -6.5045625 -6.5045370 -6.5045166 -5.7619084 -5.7619075 -3.3038384 -3.3038371 -3.2772189 -3.2772182 -3.2564983 -3.2564979 -1.5153418 -1.5152515 -1.5092569 -1.5092372 -1.5088480 -1.5086636 -1.5056617 -1.5054960 -1.5033224 -1.5030152 -1.5027460 -1.5023877 -1.5020461 -1.5019749 -1.5017039 -1.5016617 -1.4990558 -1.4988567 -1.4969918 -1.4967586 -0.2375059 -0.1934285 -0.1348092 -0.1005185 0.2678616 0.3159868 0.3658801 0.4351994 0.4520750 0.4636511 0.4944416 0.4999463 0.5068739 0.5096503 0.5274926 0.5323886 0.5450890 0.5481776 0.7065273 0.7174152 0.7569717 0.8091414 0.8254620 0.8489626 0.8750076 0.8857450 1.0149517 1.1190565 1.2427126 1.2542575 1.2832020 1.2968589 1.3491425 1.3733444 1.3894035 1.4286559 1.4624332 1.4726158 1.5001199 1.5157135 1.5261374 1.5430705 1.6436574 1.6706072 1.7291978 1.7482973 1.7790737 1.8027751 1.8219850 1.8361304 1.8394390 1.8850145 1.9286480 1.9696260 1.9734153 1.9899763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.13333 2675 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5141040 -6.5140876 -6.5140870 -6.5119995 -6.5119919 -6.5116692 -6.5116674 -6.5045705 -6.5045600 -6.5045373 -6.5045154 -5.7619050 -5.7619042 -3.3038963 -3.3038959 -3.2772135 -3.2772127 -3.2564932 -3.2564931 -1.5150146 -1.5148994 -1.5090632 -1.5088605 -1.5087453 -1.5087089 -1.5057654 -1.5056033 -1.5032425 -1.5030021 -1.5026624 -1.5023573 -1.5020963 -1.5020286 -1.5018331 -1.5017888 -1.4990294 -1.4988358 -1.4969938 -1.4967630 -0.2319822 -0.1883176 -0.1290919 -0.0952593 0.2723873 0.3200409 0.3665593 0.4325063 0.4496027 0.4638517 0.4924509 0.4983509 0.5091704 0.5105616 0.5274397 0.5298169 0.5463883 0.5483168 0.7069828 0.7177865 0.7343529 0.7825978 0.8015938 0.8375519 0.8582179 0.8847614 1.0172524 1.1195016 1.2247881 1.2550211 1.2884636 1.3200485 1.3317172 1.3776199 1.3866828 1.4352601 1.4570163 1.4698701 1.4949121 1.5129373 1.5307456 1.5444403 1.6178512 1.6483583 1.7303102 1.7711827 1.7816775 1.8012602 1.8263043 1.8372932 1.8740333 1.9093060 1.9486740 1.9594085 1.9866560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.15556 2676 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5141132 -6.5140990 -6.5140976 -6.5119982 -6.5119916 -6.5116694 -6.5116663 -6.5045700 -6.5045574 -6.5045362 -6.5045147 -5.7619012 -5.7619005 -3.3039633 -3.3039628 -3.2772073 -3.2772063 -3.2564877 -3.2564873 -1.5146736 -1.5145814 -1.5092213 -1.5090075 -1.5083317 -1.5083033 -1.5059124 -1.5057262 -1.5031804 -1.5030099 -1.5025983 -1.5024086 -1.5021553 -1.5020797 -1.5019645 -1.5018822 -1.4990005 -1.4987999 -1.4969890 -1.4967698 -0.2254828 -0.1823183 -0.1223610 -0.0890842 0.2775404 0.3245990 0.3667309 0.4283447 0.4481413 0.4644759 0.4893088 0.4965158 0.5099521 0.5126625 0.5241233 0.5281645 0.5447662 0.5496096 0.7067258 0.7094872 0.7227415 0.7577208 0.7781593 0.8140115 0.8558734 0.8870960 1.0190595 1.1178592 1.2011004 1.2494737 1.2806662 1.2999656 1.3455441 1.3722694 1.3981861 1.4329075 1.4471321 1.4650349 1.5025743 1.5087291 1.5564618 1.5722518 1.5925386 1.6241480 1.7266245 1.7608760 1.7913269 1.8091100 1.8271901 1.8560249 1.9107159 1.9145468 1.9531638 1.9739182 1.9869967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.17778 2677 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141252 -6.5141125 -6.5141060 -6.5119970 -6.5119911 -6.5116687 -6.5116659 -6.5045685 -6.5045551 -6.5045346 -6.5045146 -5.7618971 -5.7618964 -3.3040374 -3.3040361 -3.2772002 -3.2771994 -3.2564817 -3.2564812 -1.5143044 -1.5142089 -1.5094465 -1.5092672 -1.5078779 -1.5077897 -1.5060738 -1.5058860 -1.5031861 -1.5030080 -1.5026337 -1.5025087 -1.5022179 -1.5021098 -1.5019982 -1.5018869 -1.4989576 -1.4987788 -1.4969679 -1.4967815 -0.2180249 -0.1754551 -0.1146325 -0.0820194 0.2831721 0.3294927 0.3660581 0.4228473 0.4476255 0.4652897 0.4851099 0.4945200 0.5064306 0.5144299 0.5207984 0.5269003 0.5427328 0.5489975 0.6940316 0.7052827 0.7195751 0.7363769 0.7603472 0.7898548 0.8580233 0.8901461 1.0199776 1.1133499 1.1771197 1.2329681 1.2626892 1.2892455 1.3456579 1.3581149 1.3974632 1.4060775 1.4655223 1.4868094 1.5078598 1.5130884 1.5652296 1.5909609 1.6056607 1.6083639 1.7156607 1.7556537 1.7938960 1.8106782 1.8291203 1.8777916 1.9025236 1.9480674 1.9570294 1.9819198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.20000 2678 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141403 -6.5141335 -6.5141197 -6.5141141 -6.5119933 -6.5119910 -6.5116713 -6.5116685 -6.5045686 -6.5045558 -6.5045327 -6.5045154 -5.7618927 -5.7618920 -3.3041162 -3.3041149 -3.2771932 -3.2771929 -3.2564756 -3.2564751 -1.5139280 -1.5138436 -1.5096195 -1.5094353 -1.5073352 -1.5072564 -1.5062180 -1.5060382 -1.5032567 -1.5030494 -1.5027530 -1.5025978 -1.5023732 -1.5021340 -1.5019449 -1.5017736 -1.4989510 -1.4987664 -1.4969753 -1.4967648 -0.2096312 -0.1677616 -0.1059270 -0.0740988 0.2890483 0.3344546 0.3641755 0.4161523 0.4478144 0.4658762 0.4793802 0.4918375 0.4984832 0.5123693 0.5199714 0.5273741 0.5403887 0.5461355 0.6820557 0.7012751 0.7107570 0.7217950 0.7515473 0.7702975 0.8613840 0.8934769 1.0193531 1.1050951 1.1554921 1.2108050 1.2361287 1.2923766 1.3310649 1.3385677 1.3776228 1.3912190 1.4843721 1.5014101 1.5219646 1.5334411 1.5527132 1.5767774 1.6347828 1.6413335 1.7116329 1.7562183 1.7933795 1.8069845 1.8301617 1.8667399 1.9167730 1.9572177 1.9732232 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= 0.37500 0.36364 0.22222 2679 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141503 -6.5141377 -6.5141284 -6.5141253 -6.5119899 -6.5119867 -6.5116692 -6.5116682 -6.5045678 -6.5045518 -6.5045305 -6.5045132 -5.7618880 -5.7618873 -3.3041982 -3.3041971 -3.2771854 -3.2771847 -3.2564686 -3.2564681 -1.5134870 -1.5134412 -1.5097979 -1.5096079 -1.5069016 -1.5068111 -1.5062221 -1.5060900 -1.5033681 -1.5031446 -1.5028696 -1.5026890 -1.5024387 -1.5021920 -1.5017389 -1.5015782 -1.4989145 -1.4987305 -1.4969598 -1.4967346 -0.2003309 -0.1592799 -0.0962722 -0.0653681 0.2947817 0.3390074 0.3608068 0.4082098 0.4483698 0.4648630 0.4715667 0.4854019 0.4934515 0.5056985 0.5196266 0.5288839 0.5380901 0.5421829 0.6736759 0.6956454 0.6966035 0.7143562 0.7479602 0.7598788 0.8652698 0.8967607 1.0163219 1.0927400 1.1381300 1.1864451 1.2108174 1.2974548 1.3071816 1.3192375 1.3495339 1.3880001 1.4825405 1.4966626 1.5331161 1.5576654 1.5686211 1.5720796 1.6446281 1.6853931 1.7315952 1.7569898 1.7889554 1.8053938 1.8261492 1.8544353 1.9206043 1.9591658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.24444 2680 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141568 -6.5141481 -6.5141401 -6.5141326 -6.5119882 -6.5119826 -6.5116707 -6.5116667 -6.5045670 -6.5045498 -6.5045305 -6.5045109 -5.7618832 -5.7618826 -3.3042828 -3.3042814 -3.2771776 -3.2771767 -3.2564619 -3.2564609 -1.5131470 -1.5130369 -1.5099953 -1.5097858 -1.5067963 -1.5066088 -1.5059109 -1.5058304 -1.5035142 -1.5032650 -1.5030288 -1.5028148 -1.5024656 -1.5021870 -1.5015177 -1.5013626 -1.4988658 -1.4986822 -1.4969685 -1.4967302 -0.1901630 -0.1500682 -0.0857052 -0.0558893 0.2996836 0.3420409 0.3561931 0.3989188 0.4485303 0.4557722 0.4673402 0.4777150 0.4916147 0.4974733 0.5163197 0.5272699 0.5372443 0.5410617 0.6678058 0.6841370 0.6905768 0.7094873 0.7442212 0.7605206 0.8692903 0.8995782 1.0101629 1.0772723 1.1260678 1.1604879 1.1885598 1.2770744 1.2982054 1.3057167 1.3260626 1.3848017 1.4681002 1.4874189 1.5349968 1.5585298 1.5721851 1.6134137 1.6655295 1.7192486 1.7540809 1.7636408 1.7911497 1.8079956 1.8165891 1.8518361 1.9217921 1.9537191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.26667 2681 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141586 -6.5141471 -6.5141456 -6.5119887 -6.5119824 -6.5116700 -6.5116664 -6.5045681 -6.5045482 -6.5045291 -6.5045104 -5.7618783 -5.7618779 -3.3043673 -3.3043666 -3.2771698 -3.2771685 -3.2564549 -3.2564539 -1.5127814 -1.5126657 -1.5102098 -1.5100383 -1.5069011 -1.5066655 -1.5053863 -1.5053092 -1.5036720 -1.5034007 -1.5032220 -1.5030647 -1.5024357 -1.5021844 -1.5012669 -1.5011383 -1.4988345 -1.4986473 -1.4969660 -1.4967827 -0.1791783 -0.1402015 -0.0742742 -0.0457449 0.3025027 0.3404626 0.3525003 0.3885688 0.4410853 0.4481308 0.4650105 0.4716257 0.4870084 0.4930115 0.5100024 0.5215482 0.5386083 0.5439202 0.6633159 0.6748017 0.6872550 0.7080966 0.7425612 0.7659443 0.8730255 0.9013523 1.0010223 1.0607334 1.1191239 1.1341619 1.1682952 1.2477008 1.2806387 1.2915857 1.3239489 1.3786624 1.4490661 1.4797012 1.5398738 1.5544912 1.5644839 1.6582219 1.7016447 1.7153105 1.7706340 1.7781167 1.7984170 1.8131109 1.8306458 1.8591412 1.9252446 1.9449641 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.28889 2682 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141776 -6.5141705 -6.5141570 -6.5141533 -6.5119886 -6.5119838 -6.5116705 -6.5116655 -6.5045674 -6.5045480 -6.5045269 -6.5045075 -5.7618736 -5.7618732 -3.3044508 -3.3044502 -3.2771621 -3.2771607 -3.2564478 -3.2564471 -1.5124432 -1.5123234 -1.5104421 -1.5102646 -1.5070578 -1.5068541 -1.5048419 -1.5047598 -1.5037971 -1.5035362 -1.5034059 -1.5032350 -1.5023966 -1.5021488 -1.5010073 -1.5008965 -1.4988010 -1.4986235 -1.4969652 -1.4967968 -0.1674439 -0.1297806 -0.0620465 -0.0350484 0.3012069 0.3325619 0.3504767 0.3783772 0.4268254 0.4449845 0.4617075 0.4674826 0.4802991 0.4925429 0.5035153 0.5146633 0.5412452 0.5481040 0.6597727 0.6683606 0.6863998 0.7104943 0.7426984 0.7733733 0.8758673 0.9013735 0.9902154 1.0452183 1.1073841 1.1175627 1.1489764 1.2184646 1.2563456 1.2774665 1.3314630 1.3700030 1.4282613 1.4773848 1.5340464 1.5469284 1.5708749 1.6815058 1.7075136 1.7431838 1.7674368 1.7810741 1.8137971 1.8286998 1.8542147 1.8902509 1.9310377 1.9356346 1.9997678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.31111 2683 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141838 -6.5141788 -6.5141634 -6.5141589 -6.5119888 -6.5119846 -6.5116706 -6.5116650 -6.5045658 -6.5045470 -6.5045260 -6.5045053 -5.7618690 -5.7618686 -3.3045315 -3.3045305 -3.2771543 -3.2771535 -3.2564408 -3.2564404 -1.5121556 -1.5119910 -1.5106237 -1.5104593 -1.5071634 -1.5070219 -1.5044449 -1.5043208 -1.5038593 -1.5035743 -1.5035009 -1.5033240 -1.5023456 -1.5021222 -1.5007343 -1.5006313 -1.4987411 -1.4985858 -1.4970050 -1.4968391 -0.1550486 -0.1189405 -0.0491125 -0.0239552 0.2938684 0.3213773 0.3458881 0.3697238 0.4136315 0.4420253 0.4577008 0.4625627 0.4770993 0.4915450 0.4993594 0.5082847 0.5444499 0.5525028 0.6573403 0.6643484 0.6879738 0.7156693 0.7436814 0.7820770 0.8768800 0.8990585 0.9795574 1.0325092 1.0837871 1.1152752 1.1324513 1.1901048 1.2307102 1.2649058 1.3380833 1.3621605 1.4090586 1.4763242 1.5165733 1.5548587 1.5790307 1.6624286 1.7120839 1.7675549 1.7820138 1.7915917 1.8208638 1.8364749 1.8942298 1.9206886 1.9343623 1.9436654 1.9974575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.33333 2684 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141882 -6.5141678 -6.5141662 -6.5119846 -6.5119824 -6.5116713 -6.5116604 -6.5045635 -6.5045439 -6.5045262 -6.5044981 -5.7618646 -5.7618643 -3.3046073 -3.3046069 -3.2771472 -3.2771456 -3.2564337 -3.2564331 -1.5119010 -1.5117017 -1.5107369 -1.5105972 -1.5073147 -1.5071796 -1.5043749 -1.5042032 -1.5038393 -1.5037213 -1.5032246 -1.5031673 -1.5022630 -1.5020661 -1.5004409 -1.5003090 -1.4986524 -1.4985340 -1.4970001 -1.4968530 -0.1421145 -0.1078634 -0.0356000 -0.0126774 0.2809940 0.3079196 0.3368405 0.3609173 0.4047616 0.4412678 0.4535772 0.4559107 0.4772877 0.4889988 0.4980061 0.5035909 0.5478948 0.5567245 0.6561007 0.6622391 0.6914376 0.7225379 0.7450205 0.7916507 0.8747181 0.8946441 0.9704771 1.0236798 1.0624717 1.1039419 1.1279725 1.1631206 1.2061137 1.2511099 1.3380507 1.3591403 1.3960460 1.4667674 1.5121981 1.5632269 1.5862134 1.6411022 1.6956410 1.7704300 1.7888766 1.8208653 1.8259786 1.8625323 1.9139691 1.9320113 1.9554989 1.9696946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.35556 2685 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5142020 -6.5141766 -6.5141751 -6.5119837 -6.5119817 -6.5116730 -6.5116629 -6.5045632 -6.5045440 -6.5045237 -6.5044965 -5.7618607 -5.7618603 -3.3046786 -3.3046777 -3.2771408 -3.2771392 -3.2564278 -3.2564273 -1.5117655 -1.5115307 -1.5108377 -1.5106998 -1.5075015 -1.5074060 -1.5044595 -1.5043515 -1.5039511 -1.5038560 -1.5028371 -1.5028310 -1.5021793 -1.5020073 -1.5002059 -1.5000516 -1.4986448 -1.4985498 -1.4969907 -1.4968437 -0.1288060 -0.0967974 -0.0216914 -0.0015056 0.2651538 0.2926579 0.3238276 0.3485178 0.4027352 0.4430154 0.4492975 0.4500315 0.4780629 0.4863254 0.4969828 0.5016499 0.5513832 0.5605445 0.6558643 0.6614800 0.6963459 0.7300218 0.7467533 0.8016120 0.8681574 0.8894539 0.9634601 1.0184433 1.0447300 1.0873791 1.1307328 1.1383428 1.1835273 1.2352602 1.3292297 1.3597416 1.3933502 1.4501918 1.5198779 1.5708197 1.5865668 1.6278826 1.6756671 1.7624705 1.7828946 1.8140517 1.8681887 1.8900343 1.9184442 1.9486178 1.9819039 1.9832985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.37778 2686 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142094 -6.5142063 -6.5141807 -6.5141785 -6.5119825 -6.5119782 -6.5116697 -6.5116617 -6.5045618 -6.5045432 -6.5045202 -6.5044917 -5.7618571 -5.7618568 -3.3047409 -3.3047404 -3.2771348 -3.2771330 -3.2564224 -3.2564215 -1.5117027 -1.5114274 -1.5108170 -1.5106536 -1.5076154 -1.5075248 -1.5045590 -1.5044519 -1.5040838 -1.5039989 -1.5024964 -1.5024223 -1.5019881 -1.5018879 -1.4999407 -1.4997768 -1.4985915 -1.4985065 -1.4969532 -1.4968310 -0.1153477 -0.0860770 -0.0076502 0.0091737 0.2487408 0.2766427 0.3082728 0.3329185 0.4057445 0.4433309 0.4468448 0.4475865 0.4777922 0.4843375 0.4961117 0.5016430 0.5547757 0.5638204 0.6563383 0.6616272 0.7024323 0.7363343 0.7500256 0.8109859 0.8581726 0.8843569 0.9580140 1.0149744 1.0316106 1.0723359 1.1147725 1.1354632 1.1640465 1.2179539 1.3159418 1.3614070 1.3963327 1.4368014 1.5323771 1.5684899 1.5813269 1.6298901 1.6574707 1.7483008 1.7728992 1.8051235 1.8958327 1.9081490 1.9376004 1.9621949 1.9988928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.40000 2687 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142112 -6.5141863 -6.5141847 -6.5119825 -6.5119762 -6.5116687 -6.5116607 -6.5045619 -6.5045430 -6.5045216 -6.5044889 -5.7618540 -5.7618537 -3.3047961 -3.3047951 -3.2771296 -3.2771280 -3.2564177 -3.2564174 -1.5116727 -1.5114548 -1.5107302 -1.5106011 -1.5077073 -1.5076280 -1.5046564 -1.5046051 -1.5042222 -1.5041470 -1.5023479 -1.5021859 -1.5017444 -1.5016781 -1.4997095 -1.4995360 -1.4985517 -1.4984556 -1.4970034 -1.4968373 -0.1020530 -0.0761546 0.0061293 0.0188781 0.2334549 0.2609963 0.2919802 0.3160838 0.4107755 0.4387445 0.4463306 0.4516031 0.4762824 0.4827836 0.4963261 0.5019397 0.5579177 0.5664627 0.6571987 0.6622602 0.7094922 0.7395157 0.7564180 0.8167111 0.8492815 0.8792046 0.9532964 1.0109418 1.0231154 1.0609408 1.0955714 1.1365777 1.1500839 1.2003879 1.3026658 1.3613410 1.3968523 1.4354637 1.5455520 1.5500513 1.5825370 1.6394832 1.6452346 1.7305522 1.7601103 1.7940192 1.9005870 1.9376714 1.9517685 1.9781955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.42222 2688 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142221 -6.5141926 -6.5141906 -6.5119833 -6.5119759 -6.5116707 -6.5116616 -6.5045622 -6.5045438 -6.5045217 -6.5044885 -5.7618514 -5.7618512 -3.3048412 -3.3048407 -3.2771255 -3.2771240 -3.2564140 -3.2564135 -1.5117057 -1.5115343 -1.5106417 -1.5105388 -1.5078234 -1.5077912 -1.5047545 -1.5047121 -1.5043311 -1.5042891 -1.5022890 -1.5020826 -1.5014999 -1.5014510 -1.4995406 -1.4993799 -1.4985387 -1.4984337 -1.4970039 -1.4968839 -0.0893500 -0.0676182 0.0190512 0.0270867 0.2205237 0.2466970 0.2768141 0.2994403 0.4158163 0.4349529 0.4470651 0.4565568 0.4741483 0.4812560 0.4972455 0.5020233 0.5606564 0.5684513 0.6581784 0.6630828 0.7172101 0.7407591 0.7646196 0.8125937 0.8488583 0.8738660 0.9490683 1.0059589 1.0169421 1.0527916 1.0822770 1.1308056 1.1451464 1.1839944 1.2923946 1.3539263 1.3997547 1.4451068 1.5272623 1.5578850 1.5810623 1.6419411 1.6517826 1.7110267 1.7462298 1.7808283 1.9069768 1.9560882 1.9656003 1.9934510 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 89 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 1096.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.44444 2689 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142314 -6.5142286 -6.5141956 -6.5141940 -6.5119834 -6.5119755 -6.5116729 -6.5116621 -6.5045627 -6.5045455 -6.5045202 -6.5044876 -5.7618495 -5.7618493 -3.3048759 -3.3048754 -3.2771223 -3.2771213 -3.2564113 -3.2564108 -1.5117366 -1.5116053 -1.5105831 -1.5104762 -1.5079153 -1.5078668 -1.5048587 -1.5047943 -1.5043991 -1.5043689 -1.5022689 -1.5020367 -1.5012747 -1.5012418 -1.4993928 -1.4992664 -1.4985347 -1.4984265 -1.4969939 -1.4968989 -0.0778143 -0.0611818 0.0300878 0.0335371 0.2107738 0.2345865 0.2646129 0.2841393 0.4197928 0.4319148 0.4495943 0.4612054 0.4717299 0.4796931 0.4983002 0.5017917 0.5628373 0.5698303 0.6590784 0.6638688 0.7246874 0.7424861 0.7723978 0.8011330 0.8548863 0.8686874 0.9456770 1.0003303 1.0125606 1.0437699 1.0785276 1.1238565 1.1425086 1.1702195 1.2868387 1.3408055 1.4089797 1.4589024 1.5065636 1.5527291 1.5901338 1.6473326 1.6630632 1.6911092 1.7329780 1.7664375 1.9152319 1.9637995 1.9823021 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.46667 2690 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142323 -6.5141991 -6.5141981 -6.5119863 -6.5119786 -6.5116731 -6.5116626 -6.5045643 -6.5045463 -6.5045206 -6.5044881 -5.7618482 -5.7618480 -3.3048996 -3.3048993 -3.2771204 -3.2771195 -3.2564096 -3.2564092 -1.5118125 -1.5116805 -1.5105403 -1.5104363 -1.5079685 -1.5079313 -1.5049052 -1.5048645 -1.5044587 -1.5044259 -1.5022643 -1.5020359 -1.5011216 -1.5010975 -1.4993013 -1.4991897 -1.4985230 -1.4984241 -1.4970333 -1.4969245 -0.0681769 -0.0575997 0.0363806 0.0398012 0.2045340 0.2255029 0.2570176 0.2714115 0.4225277 0.4295180 0.4531921 0.4649219 0.4692854 0.4781625 0.4992208 0.5013041 0.5643356 0.5706830 0.6597540 0.6644653 0.7297964 0.7473457 0.7765739 0.7901420 0.8597165 0.8657401 0.9433732 0.9946001 1.0116954 1.0331786 1.0829547 1.1167567 1.1409338 1.1594635 1.2862863 1.3273492 1.4214281 1.4716439 1.4899820 1.5378718 1.6073436 1.6560265 1.6656867 1.6772604 1.7229776 1.7523795 1.9239846 1.9654884 1.9960724 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.355 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.48889 2691 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142371 -6.5142346 -6.5141999 -6.5141982 -6.5119814 -6.5119781 -6.5116737 -6.5116624 -6.5045635 -6.5045462 -6.5045156 -6.5044883 -5.7618475 -5.7618474 -3.3049114 -3.3049112 -3.2771190 -3.2771183 -3.2564085 -3.2564080 -1.5118296 -1.5116686 -1.5104982 -1.5104245 -1.5080181 -1.5079540 -1.5049348 -1.5048839 -1.5044768 -1.5044241 -1.5022393 -1.5020026 -1.5010314 -1.5010213 -1.4992463 -1.4991483 -1.4985184 -1.4984113 -1.4969913 -1.4969068 -0.0613021 -0.0574178 0.0384667 0.0442936 0.2016127 0.2204785 0.2545616 0.2630755 0.4242438 0.4278337 0.4562947 0.4659359 0.4684706 0.4769916 0.4999904 0.5006852 0.5650936 0.5710901 0.6601155 0.6647820 0.7316658 0.7554582 0.7707507 0.7877603 0.8590096 0.8675872 0.9422103 0.9908554 1.0144954 1.0240158 1.0904204 1.1084738 1.1435449 1.1510302 1.2885884 1.3178682 1.4330702 1.4677381 1.4928501 1.5236544 1.6264954 1.6463924 1.6670292 1.6762393 1.7198068 1.7417263 1.9305861 1.9632613 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)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.00000 2692 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140844 -6.5140705 -6.5140649 -6.5120068 -6.5120023 -6.5116805 -6.5116698 -6.5045802 -6.5045681 -6.5045399 -6.5045203 -5.7619163 -5.7619158 -3.3036969 -3.3036952 -3.2772335 -3.2772327 -3.2565097 -3.2565089 -1.5162621 -1.5161343 -1.5103339 -1.5102923 -1.5085468 -1.5084007 -1.5054013 -1.5052488 -1.5034629 -1.5031197 -1.5030738 -1.5027088 -1.5016288 -1.5015554 -1.5014241 -1.5013925 -1.4990406 -1.4989071 -1.4970722 -1.4969509 -0.2427110 -0.2109370 -0.1466100 -0.1210359 0.2730232 0.3118481 0.3723104 0.4385292 0.4437130 0.4624373 0.4920681 0.4938599 0.5139018 0.5162742 0.5187120 0.5253721 0.5400109 0.5482722 0.6974360 0.7035622 0.8367850 0.8615798 0.8624575 0.9029089 0.9491207 0.9763346 1.0202357 1.0961587 1.1570516 1.1663251 1.2488384 1.2863064 1.3245768 1.3615263 1.4544127 1.4775002 1.4816854 1.4999726 1.5576040 1.5980980 1.6035953 1.6155378 1.6419961 1.6606410 1.6802402 1.6986494 1.7272973 1.7514213 1.7661785 1.7829829 1.8069500 1.8200015 1.8905471 1.9209191 1.9330140 1.9642421 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) : 0.1 Wall Time for VxV (hns) : 0.0 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 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2787.904 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.02222 2693 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140866 -6.5140724 -6.5140651 -6.5120065 -6.5120025 -6.5116828 -6.5116702 -6.5045809 -6.5045699 -6.5045425 -6.5045209 -5.7619160 -5.7619154 -3.3037033 -3.3037014 -3.2772331 -3.2772322 -3.2565102 -3.2565087 -1.5162245 -1.5160887 -1.5103111 -1.5102430 -1.5085707 -1.5083998 -1.5054312 -1.5052830 -1.5034648 -1.5031191 -1.5030796 -1.5027060 -1.5016707 -1.5016404 -1.5014806 -1.5014251 -1.4990498 -1.4989427 -1.4970790 -1.4969525 -0.2422077 -0.2104587 -0.1460910 -0.1205446 0.2734449 0.3122441 0.3724598 0.4383687 0.4437482 0.4618541 0.4924393 0.4940979 0.5128251 0.5147663 0.5203430 0.5266390 0.5400626 0.5482893 0.6975305 0.7037228 0.8360272 0.8567390 0.8624602 0.8973994 0.9423155 0.9696086 1.0212483 1.0974670 1.1647988 1.1746069 1.2496127 1.2884068 1.3287208 1.3640981 1.4491285 1.4744811 1.4776610 1.4929391 1.5556667 1.5863309 1.5950254 1.6224859 1.6377397 1.6663857 1.6880604 1.7016658 1.7296126 1.7498178 1.7690445 1.7883041 1.8115493 1.8228784 1.8919231 1.9146729 1.9327333 1.9713291 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)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.04444 2694 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140882 -6.5140732 -6.5140673 -6.5120053 -6.5120010 -6.5116765 -6.5116690 -6.5045747 -6.5045687 -6.5045415 -6.5045193 -5.7619150 -5.7619143 -3.3037209 -3.3037187 -3.2772307 -3.2772299 -3.2565080 -3.2565072 -1.5160733 -1.5159725 -1.5101774 -1.5101041 -1.5085820 -1.5084509 -1.5054344 -1.5053201 -1.5034274 -1.5030822 -1.5030246 -1.5026640 -1.5017168 -1.5016833 -1.5015232 -1.5014560 -1.4990211 -1.4989243 -1.4970383 -1.4969060 -0.2406984 -0.2090248 -0.1445347 -0.1190713 0.2747060 0.3134286 0.3728855 0.4377458 0.4439682 0.4602986 0.4932274 0.4949878 0.5106356 0.5125614 0.5228745 0.5293175 0.5403132 0.5483294 0.6978221 0.7042174 0.8306896 0.8469576 0.8613503 0.8830128 0.9246480 0.9519061 1.0236993 1.1006505 1.1855679 1.1965832 1.2516306 1.2925552 1.3406525 1.3717296 1.4333218 1.4640953 1.4704355 1.4802941 1.5388816 1.5731879 1.5827863 1.6001120 1.6548603 1.6757657 1.6979624 1.7098394 1.7378401 1.7528997 1.7745896 1.7977520 1.8158562 1.8416901 1.8979195 1.9081326 1.9267148 1.9848333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.06667 2695 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140896 -6.5140697 -6.5140679 -6.5120025 -6.5119997 -6.5116746 -6.5116678 -6.5045730 -6.5045656 -6.5045411 -6.5045180 -5.7619134 -5.7619127 -3.3037496 -3.3037466 -3.2772278 -3.2772272 -3.2565053 -3.2565047 -1.5158691 -1.5157675 -1.5098899 -1.5098665 -1.5086231 -1.5084818 -1.5054280 -1.5053526 -1.5033608 -1.5030473 -1.5029479 -1.5026042 -1.5017799 -1.5017408 -1.5015716 -1.5015042 -1.4989835 -1.4989030 -1.4970316 -1.4969023 -0.2381865 -0.2066390 -0.1419436 -0.1166198 0.2767886 0.3153805 0.3735125 0.4363847 0.4445217 0.4582508 0.4938918 0.4965652 0.5083431 0.5106462 0.5253262 0.5317788 0.5411393 0.5483345 0.6982813 0.7050142 0.8134021 0.8415931 0.8529995 0.8692200 0.9016849 0.9277251 1.0266522 1.1043809 1.2143577 1.2266017 1.2542667 1.2942282 1.3576412 1.3815128 1.4147096 1.4483354 1.4570191 1.4747634 1.5182827 1.5507715 1.5663725 1.5780061 1.6649240 1.6922111 1.6973373 1.7141512 1.7531056 1.7657947 1.7833206 1.8130671 1.8183566 1.8706775 1.9017436 1.9108887 1.9248273 1.9936944 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.08889 2696 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140942 -6.5140782 -6.5140767 -6.5120039 -6.5119994 -6.5116751 -6.5116698 -6.5045752 -6.5045653 -6.5045406 -6.5045206 -5.7619111 -5.7619105 -3.3037886 -3.3037877 -3.2772241 -3.2772236 -3.2565022 -3.2565020 -1.5156387 -1.5155486 -1.5096158 -1.5095837 -1.5087287 -1.5085988 -1.5055536 -1.5054200 -1.5033337 -1.5030505 -1.5028762 -1.5025667 -1.5019162 -1.5018579 -1.5016674 -1.5016221 -1.4990054 -1.4988842 -1.4970289 -1.4969083 -0.2346768 -0.2033082 -0.1383224 -0.1131961 0.2796585 0.3180642 0.3742091 0.4341337 0.4453093 0.4563253 0.4942573 0.4980823 0.5067028 0.5092990 0.5273063 0.5327058 0.5430741 0.5482163 0.6988512 0.7060740 0.7894580 0.8263495 0.8420335 0.8614284 0.8816242 0.9010903 1.0295654 1.1077294 1.2447307 1.2567324 1.2595265 1.2912728 1.3689431 1.3824549 1.4042960 1.4376690 1.4476259 1.4719662 1.5012366 1.5250776 1.5454317 1.5622292 1.6591994 1.6807867 1.7079097 1.7305972 1.7630155 1.7789110 1.8046730 1.8214573 1.8380861 1.8793714 1.9108292 1.9224094 1.9483143 1.9838422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.11111 2697 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5141010 -6.5140852 -6.5140783 -6.5120018 -6.5119924 -6.5116738 -6.5116680 -6.5045710 -6.5045608 -6.5045379 -6.5045191 -5.7619082 -5.7619077 -3.3038377 -3.3038371 -3.2772191 -3.2772182 -3.2564977 -3.2564971 -1.5153969 -1.5152865 -1.5092703 -1.5092448 -1.5088213 -1.5086876 -1.5056328 -1.5055212 -1.5032617 -1.5030015 -1.5027715 -1.5025097 -1.5019945 -1.5019267 -1.5017331 -1.5016587 -1.4989727 -1.4988428 -1.4969824 -1.4968653 -0.2301768 -0.1990415 -0.1336768 -0.1088084 0.2832669 0.3214298 0.3747819 0.4309650 0.4459568 0.4552425 0.4940148 0.4983492 0.5068216 0.5088251 0.5283848 0.5317343 0.5457653 0.5478756 0.6994558 0.7073054 0.7640898 0.7999303 0.8295712 0.8489027 0.8707469 0.8809828 1.0322211 1.1101918 1.2554549 1.2611616 1.2872869 1.2973548 1.3567807 1.3783839 1.4046516 1.4245977 1.4614338 1.4659461 1.4890288 1.5110119 1.5272256 1.5540693 1.6419716 1.6608098 1.7086419 1.7603892 1.7701906 1.7845655 1.8197477 1.8383610 1.8584231 1.8792871 1.9319445 1.9537882 1.9635789 1.9795375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.13333 2698 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5141052 -6.5140892 -6.5140877 -6.5119995 -6.5119908 -6.5116719 -6.5116673 -6.5045665 -6.5045582 -6.5045376 -6.5045181 -5.7619049 -5.7619043 -3.3038965 -3.3038955 -3.2772132 -3.2772127 -3.2564928 -3.2564923 -1.5150213 -1.5149533 -1.5090200 -1.5088448 -1.5087718 -1.5087672 -1.5057417 -1.5056346 -1.5031904 -1.5029934 -1.5026482 -1.5024418 -1.5020827 -1.5020061 -1.5018550 -1.5018013 -1.4989472 -1.4988167 -1.4969692 -1.4968107 -0.2246967 -0.1938527 -0.1280160 -0.1034709 0.2875343 0.3254001 0.3749601 0.4268900 0.4461310 0.4555172 0.4927529 0.4972234 0.5086338 0.5094346 0.5277860 0.5293324 0.5471451 0.5481963 0.6999288 0.7084380 0.7399335 0.7732249 0.8059909 0.8313503 0.8607460 0.8793846 1.0344588 1.1113742 1.2414773 1.2592506 1.2971110 1.3197899 1.3347581 1.3858787 1.3951706 1.4248452 1.4427316 1.4633351 1.4980949 1.5197351 1.5276426 1.5533186 1.6188494 1.6378984 1.7105171 1.7645197 1.7878954 1.7922559 1.8172922 1.8446013 1.8910597 1.9013947 1.9413258 1.9605891 1.9928656 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 94 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 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.15556 2699 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141153 -6.5140990 -6.5140988 -6.5119987 -6.5119940 -6.5116723 -6.5116684 -6.5045665 -6.5045554 -6.5045396 -6.5045201 -5.7619011 -5.7619006 -3.3039635 -3.3039633 -3.2772070 -3.2772067 -3.2564878 -3.2564871 -1.5146897 -1.5146104 -1.5091973 -1.5090433 -1.5083433 -1.5083171 -1.5058954 -1.5057777 -1.5031409 -1.5030274 -1.5025882 -1.5024504 -1.5021862 -1.5021227 -1.5019899 -1.5019150 -1.4989419 -1.4988013 -1.4969889 -1.4968281 -0.2182508 -0.1877599 -0.1213524 -0.0972008 0.2923459 0.3298642 0.3744084 0.4219264 0.4460938 0.4569584 0.4904019 0.4956143 0.5096461 0.5119144 0.5239759 0.5268396 0.5459546 0.5493509 0.6999614 0.7082142 0.7196251 0.7485827 0.7817434 0.8063988 0.8603775 0.8815700 1.0360112 1.1107592 1.2186865 1.2533633 1.2852102 1.3141930 1.3340952 1.3775798 1.3978165 1.4144742 1.4441145 1.4595416 1.5087859 1.5299542 1.5576765 1.5673661 1.5953065 1.6143082 1.7136513 1.7566120 1.7912217 1.7989917 1.8096178 1.8658522 1.8990127 1.9310679 1.9596490 1.9772724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.17778 2700 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141259 -6.5141114 -6.5141046 -6.5119969 -6.5119916 -6.5116708 -6.5116692 -6.5045644 -6.5045536 -6.5045368 -6.5045196 -5.7618969 -5.7618965 -3.3040370 -3.3040365 -3.2771996 -3.2771995 -3.2564816 -3.2564807 -1.5143132 -1.5142359 -1.5093986 -1.5092777 -1.5078532 -1.5077680 -1.5060674 -1.5059351 -1.5031500 -1.5030228 -1.5025912 -1.5025155 -1.5022541 -1.5021688 -1.5020007 -1.5019159 -1.4988854 -1.4987689 -1.4969872 -1.4968416 -0.2108567 -0.1807869 -0.1137021 -0.0900201 0.2975309 0.3346651 0.3727405 0.4160810 0.4463728 0.4589674 0.4870826 0.4939066 0.5077106 0.5148537 0.5189992 0.5241396 0.5440606 0.5485366 0.6979992 0.6996302 0.7114421 0.7274589 0.7615614 0.7824195 0.8628403 0.8847457 1.0363968 1.1075732 1.1950315 1.2395089 1.2616315 1.3060492 1.3274793 1.3561826 1.3847009 1.3997755 1.4713858 1.4852367 1.5114456 1.5351568 1.5742796 1.5837478 1.6003110 1.6053121 1.7174167 1.7409347 1.7933201 1.7970632 1.8081168 1.8626005 1.9155070 1.9680436 1.9698933 1.9987166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 581.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.20000 2701 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141392 -6.5141319 -6.5141167 -6.5141133 -6.5119913 -6.5119897 -6.5116692 -6.5116676 -6.5045622 -6.5045490 -6.5045348 -6.5045177 -5.7618925 -5.7618920 -3.3041156 -3.3041148 -3.2771921 -3.2771918 -3.2564747 -3.2564742 -1.5139004 -1.5138493 -1.5095565 -1.5094480 -1.5073275 -1.5072587 -1.5061757 -1.5060351 -1.5032069 -1.5030519 -1.5027095 -1.5025829 -1.5023189 -1.5021802 -1.5018983 -1.5017794 -1.4988464 -1.4987355 -1.4969461 -1.4968046 -0.2025391 -0.1729655 -0.1050858 -0.0819608 0.3028082 0.3395660 0.3695551 0.4092992 0.4472185 0.4610171 0.4825276 0.4922413 0.4997135 0.5129371 0.5176862 0.5241925 0.5412744 0.5453754 0.6859999 0.6966044 0.7058842 0.7125215 0.7487026 0.7629012 0.8663628 0.8884122 1.0348422 1.1008449 1.1735218 1.2196890 1.2353633 1.3021574 1.3091743 1.3338171 1.3587568 1.3950625 1.4978130 1.5075129 1.5188671 1.5459995 1.5574519 1.5805984 1.6351930 1.6397787 1.7200422 1.7300101 1.7929090 1.7957091 1.8049350 1.8478520 1.9317322 1.9748251 1.9930204 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.22222 2702 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141501 -6.5141419 -6.5141291 -6.5141268 -6.5119914 -6.5119890 -6.5116698 -6.5116676 -6.5045622 -6.5045467 -6.5045368 -6.5045167 -5.7618878 -5.7618874 -3.3041983 -3.3041975 -3.2771845 -3.2771842 -3.2564681 -3.2564676 -1.5134901 -1.5134642 -1.5097803 -1.5096753 -1.5069098 -1.5068263 -1.5062050 -1.5061244 -1.5033374 -1.5031709 -1.5028734 -1.5027148 -1.5024137 -1.5022363 -1.5017151 -1.5016073 -1.4988244 -1.4987199 -1.4969612 -1.4968058 -0.1933298 -0.1643374 -0.0955326 -0.0730639 0.3077110 0.3441870 0.3645081 0.4014827 0.4485299 0.4626013 0.4754445 0.4887977 0.4908948 0.5050638 0.5189393 0.5265403 0.5379057 0.5406077 0.6767595 0.6919158 0.6937972 0.7068768 0.7427626 0.7511915 0.8704143 0.8922575 1.0303722 1.0898810 1.1562136 1.1959987 1.2114319 1.2816057 1.2963734 1.3166228 1.3357477 1.3930695 1.4846829 1.5151209 1.5268205 1.5702850 1.5765890 1.5833159 1.6522923 1.6818985 1.7239671 1.7378099 1.7827870 1.7982576 1.8043314 1.8377739 1.9281816 1.9713664 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.24444 2703 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141563 -6.5141505 -6.5141363 -6.5141343 -6.5119872 -6.5119827 -6.5116671 -6.5116667 -6.5045594 -6.5045431 -6.5045373 -6.5045143 -5.7618831 -5.7618826 -3.3042825 -3.3042815 -3.2771772 -3.2771761 -3.2564610 -3.2564604 -1.5131107 -1.5130487 -1.5099512 -1.5098017 -1.5067773 -1.5066522 -1.5058892 -1.5058399 -1.5034643 -1.5032805 -1.5030176 -1.5029051 -1.5023888 -1.5022113 -1.5014853 -1.5013783 -1.4987558 -1.4986652 -1.4969705 -1.4967922 -0.1832691 -0.1549571 -0.0850793 -0.0633849 0.3114227 0.3477694 0.3575500 0.3926483 0.4497198 0.4623963 0.4651085 0.4792148 0.4895166 0.4970814 0.5167832 0.5262814 0.5359318 0.5381256 0.6698864 0.6811312 0.6892346 0.7039124 0.7386504 0.7499242 0.8746595 0.8959360 1.0222792 1.0750654 1.1442851 1.1694280 1.1913374 1.2529862 1.2815991 1.2951045 1.3295592 1.3899858 1.4646898 1.5031690 1.5320196 1.5864818 1.5916866 1.6155282 1.6673364 1.7109145 1.7343256 1.7537212 1.7887891 1.7991095 1.8053478 1.8341322 1.9237470 1.9585933 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.26667 2704 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141670 -6.5141598 -6.5141463 -6.5141457 -6.5119867 -6.5119841 -6.5116688 -6.5116628 -6.5045588 -6.5045414 -6.5045372 -6.5045104 -5.7618781 -5.7618779 -3.3043671 -3.3043665 -3.2771695 -3.2771679 -3.2564540 -3.2564534 -1.5127827 -1.5126424 -1.5101698 -1.5100582 -1.5068857 -1.5067128 -1.5053825 -1.5053117 -1.5036390 -1.5034235 -1.5032021 -1.5031083 -1.5023774 -1.5021900 -1.5012401 -1.5011261 -1.4987141 -1.4986354 -1.4969793 -1.4967986 -0.1724123 -0.1448972 -0.0737762 -0.0529982 0.3125213 0.3457700 0.3523093 0.3832069 0.4471401 0.4529338 0.4630776 0.4707167 0.4871727 0.4924702 0.5103836 0.5204436 0.5371694 0.5410042 0.6644048 0.6722590 0.6873119 0.7041281 0.7368800 0.7541764 0.8787036 0.8989377 1.0108805 1.0579851 1.1374456 1.1424292 1.1728443 1.2235097 1.2647504 1.2720076 1.3321917 1.3834862 1.4446866 1.4927169 1.5395573 1.5802289 1.5958926 1.6533011 1.7001538 1.7127837 1.7449520 1.7677821 1.7978717 1.8083540 1.8248630 1.8443200 1.9235212 1.9450545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.28889 2705 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141774 -6.5141722 -6.5141597 -6.5141550 -6.5119887 -6.5119841 -6.5116701 -6.5116611 -6.5045595 -6.5045389 -6.5045365 -6.5045097 -5.7618735 -5.7618733 -3.3044510 -3.3044506 -3.2771620 -3.2771600 -3.2564471 -3.2564465 -1.5124461 -1.5123053 -1.5104082 -1.5102789 -1.5070422 -1.5068964 -1.5048970 -1.5047910 -1.5037775 -1.5035623 -1.5033940 -1.5032429 -1.5023720 -1.5021820 -1.5009723 -1.5008750 -1.4986809 -1.4985842 -1.4969912 -1.4968281 -0.1608310 -0.1342537 -0.0616916 -0.0420057 0.3089927 0.3347873 0.3511664 0.3740969 0.4347432 0.4499475 0.4610399 0.4638702 0.4838189 0.4918546 0.5028734 0.5130132 0.5402739 0.5458022 0.6602064 0.6661189 0.6877003 0.7076538 0.7373085 0.7608012 0.8819744 0.9005419 0.9976870 1.0407166 1.1162067 1.1340360 1.1550633 1.1944149 1.2403466 1.2593850 1.3349829 1.3737629 1.4268798 1.4891662 1.5441187 1.5639127 1.6045901 1.6604400 1.7232098 1.7410543 1.7533782 1.7668170 1.8026827 1.8177172 1.8599654 1.8810161 1.9265146 1.9352984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.31111 2706 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141790 -6.5141617 -6.5141582 -6.5119872 -6.5119823 -6.5116692 -6.5116599 -6.5045589 -6.5045388 -6.5045338 -6.5045062 -5.7618689 -5.7618686 -3.3045312 -3.3045305 -3.2771543 -3.2771524 -3.2564403 -3.2564398 -1.5121221 -1.5119668 -1.5105440 -1.5104377 -1.5071525 -1.5070528 -1.5044369 -1.5043405 -1.5038195 -1.5036363 -1.5034453 -1.5033246 -1.5023256 -1.5021284 -1.5007109 -1.5005886 -1.4986424 -1.4985564 -1.4969624 -1.4968592 -0.1486204 -0.1231555 -0.0489172 -0.0305450 0.2995405 0.3211299 0.3466702 0.3656135 0.4233255 0.4470134 0.4577335 0.4589325 0.4820803 0.4915717 0.4973774 0.5062519 0.5441484 0.5510163 0.6574838 0.6623723 0.6901244 0.7137099 0.7389699 0.7689142 0.8836083 0.8998542 0.9847071 1.0252899 1.0918595 1.1271231 1.1428018 1.1663703 1.2158290 1.2496716 1.3350352 1.3623606 1.4148621 1.4898810 1.5325859 1.5637113 1.6114833 1.6458830 1.7264684 1.7498091 1.7851360 1.7863736 1.8024604 1.8287821 1.9010960 1.9205862 1.9289771 1.9414248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.33333 2707 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141913 -6.5141889 -6.5141679 -6.5141671 -6.5119867 -6.5119828 -6.5116691 -6.5116598 -6.5045583 -6.5045392 -6.5045311 -6.5045051 -5.7618646 -5.7618644 -3.3046073 -3.3046071 -3.2771472 -3.2771454 -3.2564342 -3.2564334 -1.5118694 -1.5117177 -1.5106932 -1.5105981 -1.5073084 -1.5072154 -1.5043748 -1.5042539 -1.5038434 -1.5037623 -1.5032095 -1.5031690 -1.5022626 -1.5020971 -1.5004418 -1.5003140 -1.4986140 -1.4985367 -1.4969781 -1.4968690 -0.1359126 -0.1117765 -0.0355838 -0.0188076 0.2852834 0.3055615 0.3375983 0.3557173 0.4164829 0.4456437 0.4530172 0.4550900 0.4817927 0.4891220 0.4959157 0.5014796 0.5483471 0.5562121 0.6561411 0.6604771 0.6941107 0.7215095 0.7412455 0.7780448 0.8823783 0.8962906 0.9736117 1.0132899 1.0698900 1.1110355 1.1390655 1.1413622 1.1939371 1.2390847 1.3317848 1.3504524 1.4114878 1.4866281 1.5208693 1.5710716 1.6070419 1.6399865 1.7082946 1.7542165 1.7874943 1.8081591 1.8281006 1.8543227 1.9186322 1.9422010 1.9495832 1.9753031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.37500 0.40909 0.35556 2708 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5142022 -6.5141782 -6.5141755 -6.5119866 -6.5119834 -6.5116706 -6.5116624 -6.5045593 -6.5045402 -6.5045283 -6.5045035 -5.7618607 -5.7618604 -3.3046788 -3.3046779 -3.2771409 -3.2771389 -3.2564284 -3.2564276 -1.5117351 -1.5115627 -1.5107871 -1.5107072 -1.5074976 -1.5074402 -1.5044709 -1.5044078 -1.5039676 -1.5039102 -1.5028325 -1.5028248 -1.5021916 -1.5020384 -1.5002067 -1.5000578 -1.4986117 -1.4985523 -1.4969728 -1.4968805 -0.1228840 -0.1003530 -0.0218754 -0.0070548 0.2686179 0.2887049 0.3245725 0.3425352 0.4150144 0.4463308 0.4482661 0.4519997 0.4812146 0.4867091 0.4954130 0.4998913 0.5526442 0.5611500 0.6558766 0.6598968 0.6993389 0.7304123 0.7437958 0.7877299 0.8769662 0.8904457 0.9651372 1.0052114 1.0510010 1.0934924 1.1155762 1.1387166 1.1769627 1.2260651 1.3238680 1.3432800 1.4148080 1.4723941 1.5229751 1.5720589 1.5971715 1.6473168 1.6876670 1.7543359 1.7776019 1.8088140 1.8685990 1.8829891 1.9283451 1.9512825 1.9782138 1.9919981 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.37778 2709 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142068 -6.5142032 -6.5141807 -6.5141782 -6.5119867 -6.5119799 -6.5116701 -6.5116618 -6.5045565 -6.5045398 -6.5045285 -6.5045008 -5.7618571 -5.7618568 -3.3047412 -3.3047399 -3.2771350 -3.2771334 -3.2564230 -3.2564223 -1.5116660 -1.5114732 -1.5107661 -1.5106569 -1.5076294 -1.5075480 -1.5045722 -1.5044803 -1.5041076 -1.5040340 -1.5024828 -1.5024078 -1.5020111 -1.5018960 -1.4999245 -1.4997750 -1.4985635 -1.4984950 -1.4970443 -1.4968805 -0.1097766 -0.0892027 -0.0080570 0.0043601 0.2515667 0.2715195 0.3090812 0.3267654 0.4170856 0.4428548 0.4498082 0.4501964 0.4794738 0.4850917 0.4954116 0.5003778 0.5568645 0.5656466 0.6563424 0.6601978 0.7056438 0.7395143 0.7467849 0.7972265 0.8674396 0.8836935 0.9587687 0.9999586 1.0357289 1.0769497 1.0951277 1.1323010 1.1671740 1.2107254 1.3120632 1.3440250 1.4190732 1.4573397 1.5303013 1.5578477 1.6019344 1.6553726 1.6702943 1.7472781 1.7680218 1.8059496 1.8955511 1.9065841 1.9431496 1.9549387 1.9983327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.40000 2710 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142143 -6.5142103 -6.5141870 -6.5141833 -6.5119835 -6.5119788 -6.5116692 -6.5116607 -6.5045569 -6.5045393 -6.5045264 -6.5044992 -5.7618540 -5.7618538 -3.3047957 -3.3047951 -3.2771299 -3.2771288 -3.2564186 -3.2564178 -1.5116591 -1.5114793 -1.5106807 -1.5106102 -1.5077180 -1.5076469 -1.5046591 -1.5046086 -1.5042400 -1.5041550 -1.5023222 -1.5022254 -1.5017572 -1.5016908 -1.4997054 -1.4995526 -1.4985260 -1.4984768 -1.4970286 -1.4968792 -0.0969271 -0.0787581 0.0054790 0.0149749 0.2356079 0.2550018 0.2928701 0.3099766 0.4203635 0.4388478 0.4496087 0.4539683 0.4773688 0.4834923 0.4964782 0.5011331 0.5608280 0.5695416 0.6571818 0.6609663 0.7129140 0.7456160 0.7528198 0.8048923 0.8566353 0.8767678 0.9532859 0.9955802 1.0239142 1.0610593 1.0812024 1.1234167 1.1617302 1.1942999 1.3019744 1.3486465 1.4150648 1.4538343 1.5264092 1.5516404 1.6106972 1.6468113 1.6732182 1.7333359 1.7598711 1.8014345 1.9049704 1.9307918 1.9501301 1.9594537 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)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.42222 2711 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142225 -6.5141938 -6.5141904 -6.5119833 -6.5119796 -6.5116710 -6.5116623 -6.5045583 -6.5045416 -6.5045242 -6.5044969 -5.7618515 -5.7618513 -3.3048417 -3.3048410 -3.2771256 -3.2771247 -3.2564150 -3.2564141 -1.5117201 -1.5115706 -1.5105995 -1.5105458 -1.5078420 -1.5077939 -1.5047911 -1.5047505 -1.5043562 -1.5042885 -1.5022698 -1.5021357 -1.5015050 -1.5014569 -1.4995367 -1.4994078 -1.4985250 -1.4984681 -1.4970171 -1.4968779 -0.0847915 -0.0695808 0.0181464 0.0242546 0.2218853 0.2401022 0.2776327 0.2935244 0.4232670 0.4355420 0.4510736 0.4581539 0.4753486 0.4819800 0.4978833 0.5016530 0.5643446 0.5727092 0.6581368 0.6619184 0.7209757 0.7481353 0.7620718 0.8070275 0.8495900 0.8701085 0.9480372 0.9906052 1.0145911 1.0455736 1.0758275 1.1168481 1.1550753 1.1785032 1.2965364 1.3529950 1.4049532 1.4613480 1.5089938 1.5580722 1.6141682 1.6413152 1.6818096 1.7173883 1.7513077 1.7956143 1.9101082 1.9456163 1.9555828 1.9694749 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)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.44444 2712 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142284 -6.5141959 -6.5141933 -6.5119822 -6.5119790 -6.5116731 -6.5116616 -6.5045574 -6.5045429 -6.5045213 -6.5044952 -5.7618494 -5.7618494 -3.3048758 -3.3048756 -3.2771222 -3.2771215 -3.2564122 -3.2564107 -1.5117523 -1.5116265 -1.5105240 -1.5104836 -1.5079272 -1.5078815 -1.5048757 -1.5048269 -1.5044104 -1.5043556 -1.5022279 -1.5020796 -1.5012785 -1.5012442 -1.4993885 -1.4992924 -1.4985044 -1.4984416 -1.4969994 -1.4968745 -0.0739729 -0.0623594 0.0289863 0.0317903 0.2112539 0.2277413 0.2649915 0.2786185 0.4252429 0.4329172 0.4540136 0.4618415 0.4735629 0.4806892 0.4991502 0.5018352 0.5672335 0.5750704 0.6590134 0.6628232 0.7292520 0.7504305 0.7711330 0.8004798 0.8499632 0.8641578 0.9434073 0.9846539 1.0076040 1.0316430 1.0778871 1.1145444 1.1448858 1.1647236 1.2966886 1.3512217 1.4014415 1.4668859 1.4965981 1.5591337 1.6138567 1.6493367 1.6823813 1.7055852 1.7443182 1.7881397 1.9135469 1.9528694 1.9672551 1.9798993 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)) : 0.070 5005.752 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= 0.37500 0.40909 0.46667 2713 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142319 -6.5141979 -6.5141959 -6.5119840 -6.5119812 -6.5116739 -6.5116615 -6.5045575 -6.5045431 -6.5045236 -6.5044950 -5.7618481 -5.7618481 -3.3048996 -3.3048986 -3.2771201 -3.2771194 -3.2564103 -3.2564091 -1.5117859 -1.5116819 -1.5104689 -1.5104369 -1.5080030 -1.5079268 -1.5049114 -1.5048771 -1.5044510 -1.5044241 -1.5022244 -1.5020675 -1.5011551 -1.5011250 -1.4992876 -1.4992063 -1.4984935 -1.4984438 -1.4970085 -1.4969064 -0.0652154 -0.0578416 0.0357713 0.0383478 0.2041800 0.2188050 0.2564530 0.2665560 0.4265179 0.4309109 0.4574593 0.4642559 0.4722434 0.4796736 0.5001256 0.5017024 0.5693018 0.5766039 0.6596680 0.6635135 0.7360403 0.7547409 0.7784499 0.7888228 0.8537099 0.8597618 0.9400855 0.9785939 1.0040293 1.0201450 1.0852084 1.1143177 1.1345679 1.1526790 1.3017034 1.3418098 1.4084213 1.4569176 1.5023567 1.5498347 1.6217727 1.6617021 1.6700267 1.6989774 1.7436458 1.7790405 1.9164779 1.9589529 1.9775123 1.9896108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.48889 2714 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142369 -6.5142016 -6.5141984 -6.5119853 -6.5119830 -6.5116740 -6.5116634 -6.5045594 -6.5045449 -6.5045236 -6.5044969 -5.7618475 -5.7618474 -3.3049120 -3.3049111 -3.2771194 -3.2771181 -3.2564095 -3.2564088 -1.5118327 -1.5117204 -1.5104534 -1.5104268 -1.5080081 -1.5079992 -1.5050036 -1.5049535 -1.5045058 -1.5044827 -1.5022675 -1.5021071 -1.5010742 -1.5010593 -1.4992588 -1.4991526 -1.4985083 -1.4984519 -1.4970186 -1.4969102 -0.0593500 -0.0566183 0.0384438 0.0427191 0.2007103 0.2140807 0.2528451 0.2590626 0.4274073 0.4295548 0.4601618 0.4648023 0.4717519 0.4790516 0.5008324 0.5013507 0.5703881 0.5773475 0.6600129 0.6638819 0.7392847 0.7627002 0.7762639 0.7829834 0.8545907 0.8592474 0.9384124 0.9745959 1.0041693 1.0121760 1.0956261 1.1079531 1.1339077 1.1419087 1.3088330 1.3313788 1.4204270 1.4416520 1.5159657 1.5358185 1.6359258 1.6525760 1.6756870 1.6890275 1.7483149 1.7707943 1.9185266 1.9617796 1.9867315 1.9973364 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) : 0.1 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 15 718 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.00000 2715 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140897 -6.5140690 -6.5140685 -6.5120046 -6.5120035 -6.5116707 -6.5116695 -6.5045729 -6.5045690 -6.5045363 -6.5045266 -5.7619162 -5.7619159 -3.3036970 -3.3036965 -3.2772323 -3.2772322 -3.2565098 -3.2565097 -1.5161670 -1.5161221 -1.5103090 -1.5102904 -1.5085198 -1.5084393 -1.5053427 -1.5052769 -1.5033877 -1.5032032 -1.5029493 -1.5027605 -1.5016357 -1.5016114 -1.5014726 -1.5014424 -1.4989953 -1.4989405 -1.4970097 -1.4969372 -0.2347588 -0.2183618 -0.1424979 -0.1291244 0.2878174 0.3091427 0.3873324 0.4245232 0.4424411 0.4549700 0.4921762 0.4930828 0.5148182 0.5160160 0.5201715 0.5234423 0.5422321 0.5464727 0.6937516 0.6968839 0.8425390 0.8554390 0.8710169 0.8918102 0.9555347 0.9692972 1.0397691 1.0798737 1.1594118 1.1640881 1.2592598 1.2794900 1.3332498 1.3574287 1.4646778 1.4859826 1.4922176 1.5021068 1.5772618 1.6008595 1.6088294 1.6285025 1.6321902 1.6577391 1.6627412 1.6995851 1.7023511 1.7310967 1.7610133 1.7740803 1.7955322 1.8076688 1.8971107 1.9125469 1.9431260 1.9617997 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.02222 2716 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140897 -6.5140710 -6.5140676 -6.5120045 -6.5120032 -6.5116713 -6.5116694 -6.5045719 -6.5045674 -6.5045357 -6.5045257 -5.7619158 -5.7619155 -3.3037025 -3.3037021 -3.2772319 -3.2772317 -3.2565089 -3.2565087 -1.5161409 -1.5160934 -1.5102913 -1.5102651 -1.5085432 -1.5084478 -1.5053625 -1.5053063 -1.5033702 -1.5031933 -1.5029391 -1.5027629 -1.5016150 -1.5015771 -1.5014802 -1.5014461 -1.4989838 -1.4989303 -1.4970040 -1.4969450 -0.2342599 -0.2178757 -0.1419858 -0.1286263 0.2882236 0.3095344 0.3874550 0.4245048 0.4423655 0.4545909 0.4924381 0.4932802 0.5136472 0.5146555 0.5216692 0.5247776 0.5423197 0.5465289 0.6938500 0.6970191 0.8420183 0.8551290 0.8660848 0.8864113 0.9487635 0.9625590 1.0408012 1.0810841 1.1673415 1.1722981 1.2605776 1.2817533 1.3369475 1.3601254 1.4596650 1.4834450 1.4870783 1.4951742 1.5707236 1.5885882 1.6007447 1.6248063 1.6385259 1.6600172 1.6715873 1.7060355 1.7083420 1.7293435 1.7653956 1.7828377 1.7982531 1.8087700 1.8960033 1.9075513 1.9459296 1.9686145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.04444 2717 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140944 -6.5140889 -6.5140688 -6.5140674 -6.5120044 -6.5120021 -6.5116727 -6.5116695 -6.5045738 -6.5045679 -6.5045361 -6.5045261 -5.7619148 -5.7619145 -3.3037201 -3.3037190 -3.2772304 -3.2772300 -3.2565077 -3.2565074 -1.5160307 -1.5159644 -1.5101488 -1.5101088 -1.5085363 -1.5084859 -1.5054055 -1.5053318 -1.5033470 -1.5031726 -1.5029199 -1.5027511 -1.5016614 -1.5016314 -1.5015384 -1.5015048 -1.4989858 -1.4989254 -1.4970155 -1.4969580 -0.2327647 -0.2164183 -0.1404506 -0.1271332 0.2894349 0.3107002 0.3877926 0.4243621 0.4422096 0.4535412 0.4930367 0.4939387 0.5113902 0.5123912 0.5242603 0.5274235 0.5426352 0.5467004 0.6941381 0.6974176 0.8381578 0.8518999 0.8561366 0.8727130 0.9310745 0.9448288 1.0433609 1.0840711 1.1885164 1.1941122 1.2637722 1.2868528 1.3476954 1.3681578 1.4443788 1.4699546 1.4774594 1.4851140 1.5488702 1.5684250 1.5843497 1.6069988 1.6506821 1.6716080 1.6897327 1.7132849 1.7208679 1.7322968 1.7777679 1.7953477 1.8055537 1.8210753 1.8980315 1.9029223 1.9453995 1.9786886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.06667 2718 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140851 -6.5140696 -6.5140680 -6.5120027 -6.5120003 -6.5116725 -6.5116674 -6.5045709 -6.5045662 -6.5045356 -6.5045232 -5.7619131 -5.7619128 -3.3037483 -3.3037469 -3.2772274 -3.2772269 -3.2565051 -3.2565045 -1.5158303 -1.5157453 -1.5098893 -1.5098631 -1.5085849 -1.5085147 -1.5054080 -1.5053641 -1.5032782 -1.5031236 -1.5028695 -1.5026952 -1.5017023 -1.5016851 -1.5015737 -1.5015231 -1.4989475 -1.4989046 -1.4970038 -1.4969424 -0.2302759 -0.2139933 -0.1378947 -0.1246482 0.2914318 0.3126213 0.3882523 0.4238573 0.4421832 0.4520719 0.4936898 0.4950720 0.5091505 0.5103299 0.5267477 0.5299077 0.5433649 0.5469791 0.6946046 0.6980748 0.8222067 0.8403079 0.8499161 0.8618189 0.9076091 0.9207790 1.0464943 1.0876591 1.2177884 1.2240398 1.2673384 1.2910004 1.3630725 1.3787297 1.4258635 1.4494652 1.4652012 1.4775066 1.5232964 1.5428524 1.5653134 1.5891459 1.6558032 1.6810761 1.7016477 1.7208108 1.7289485 1.7509587 1.7914707 1.8080387 1.8154137 1.8509636 1.9045441 1.9116132 1.9354743 1.9775497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.08889 2719 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140912 -6.5140770 -6.5140724 -6.5120012 -6.5119990 -6.5116720 -6.5116668 -6.5045686 -6.5045640 -6.5045348 -6.5045236 -5.7619109 -5.7619106 -3.3037879 -3.3037864 -3.2772238 -3.2772229 -3.2565019 -3.2565007 -1.5156012 -1.5155579 -1.5096018 -1.5095858 -1.5086650 -1.5086014 -1.5054909 -1.5054298 -1.5032306 -1.5030822 -1.5028053 -1.5026407 -1.5018141 -1.5018029 -1.5016363 -1.5015897 -1.4989248 -1.4988804 -1.4969946 -1.4969318 -0.2267992 -0.2106070 -0.1343230 -0.1211767 0.2941780 0.3152583 0.3886667 0.4226541 0.4425403 0.4505357 0.4942140 0.4962224 0.5074826 0.5088212 0.5285854 0.5312732 0.5447430 0.5473461 0.6951940 0.6989499 0.7980673 0.8169705 0.8463128 0.8570737 0.8844277 0.8948810 1.0495735 1.0910223 1.2494966 1.2567638 1.2700195 1.2913471 1.3735786 1.3797601 1.4169056 1.4381782 1.4519077 1.4683198 1.4997637 1.5174114 1.5485572 1.5762860 1.6531913 1.6718445 1.6987945 1.7304690 1.7498128 1.7725523 1.8059577 1.8152406 1.8458530 1.8828214 1.9106134 1.9199535 1.9416109 1.9630857 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.11111 2720 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5141014 -6.5140867 -6.5140850 -6.5120021 -6.5119987 -6.5116732 -6.5116701 -6.5045691 -6.5045625 -6.5045360 -6.5045252 -5.7619081 -5.7619079 -3.3038379 -3.3038374 -3.2772193 -3.2772186 -3.2564976 -3.2564970 -1.5153881 -1.5153286 -1.5092872 -1.5092587 -1.5088251 -1.5087611 -1.5056509 -1.5055669 -1.5031891 -1.5030525 -1.5027433 -1.5026033 -1.5019584 -1.5019256 -1.5017852 -1.5017651 -1.4989124 -1.4988543 -1.4970115 -1.4969432 -0.2223424 -0.2062688 -0.1297422 -0.1167271 0.2976141 0.3185533 0.3887963 0.4204772 0.4433774 0.4493961 0.4942791 0.4966544 0.5070858 0.5081587 0.5292510 0.5309448 0.5466527 0.5477110 0.6958410 0.6999872 0.7721374 0.7902647 0.8349308 0.8458445 0.8700832 0.8763730 1.0522999 1.0937287 1.2684153 1.2703757 1.2858451 1.2949117 1.3639741 1.3752593 1.4163171 1.4243295 1.4535198 1.4584040 1.4883608 1.5030497 1.5385211 1.5692051 1.6408547 1.6529205 1.6946792 1.7329595 1.7781170 1.7844185 1.8189952 1.8367620 1.8797227 1.8845927 1.9267900 1.9329547 1.9552851 1.9687823 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2101.259 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.13333 2721 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141084 -6.5140921 -6.5140904 -6.5120005 -6.5119930 -6.5116721 -6.5116712 -6.5045660 -6.5045580 -6.5045348 -6.5045269 -5.7619048 -5.7619045 -3.3038969 -3.3038962 -3.2772134 -3.2772129 -3.2564928 -3.2564920 -1.5150485 -1.5149999 -1.5089922 -1.5088916 -1.5088497 -1.5088070 -1.5057346 -1.5056929 -1.5031300 -1.5030206 -1.5026262 -1.5025316 -1.5021042 -1.5020097 -1.5018896 -1.5018547 -1.4988950 -1.4988310 -1.4969823 -1.4969120 -0.2169168 -0.2009907 -0.1241618 -0.1113103 0.3016569 0.3224210 0.3883330 0.4172242 0.4444344 0.4492680 0.4935062 0.4959526 0.5082686 0.5086563 0.5281421 0.5289060 0.5478408 0.5484169 0.6964348 0.7010345 0.7471287 0.7639589 0.8115193 0.8245143 0.8644348 0.8739937 1.0544651 1.0954514 1.2567152 1.2671216 1.2971032 1.3120023 1.3487269 1.3789034 1.4051273 1.4160038 1.4344826 1.4516649 1.5075571 1.5191648 1.5357582 1.5661780 1.6209314 1.6307772 1.6946133 1.7349015 1.7870395 1.7968464 1.8280293 1.8523512 1.8889382 1.9037934 1.9336462 1.9655567 1.9783773 1.9978703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.15556 2722 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5141137 -6.5140973 -6.5140950 -6.5119990 -6.5119921 -6.5116717 -6.5116705 -6.5045648 -6.5045560 -6.5045348 -6.5045259 -5.7619009 -5.7619007 -3.3039631 -3.3039628 -3.2772070 -3.2772067 -3.2564875 -3.2564867 -1.5146860 -1.5146199 -1.5091329 -1.5090361 -1.5083509 -1.5082871 -1.5058746 -1.5058089 -1.5031050 -1.5030261 -1.5025331 -1.5024750 -1.5021887 -1.5021137 -1.5019412 -1.5019310 -1.4988754 -1.4987949 -1.4969814 -1.4969086 -0.2105369 -0.1947903 -0.1175946 -0.1049432 0.3061778 0.3267329 0.3869310 0.4129104 0.4453828 0.4505809 0.4917590 0.4945118 0.5096094 0.5108804 0.5243367 0.5257640 0.5473127 0.5491439 0.6967310 0.7017277 0.7249263 0.7399304 0.7866468 0.7991587 0.8651369 0.8758575 1.0557367 1.0957241 1.2355945 1.2568344 1.2872966 1.3165288 1.3357581 1.3777772 1.3873226 1.4031746 1.4442174 1.4530209 1.5302053 1.5416525 1.5554905 1.5665344 1.5994033 1.6105501 1.6973259 1.7362070 1.7864395 1.8018656 1.8153793 1.8565747 1.9035012 1.9322321 1.9684210 1.9884061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.17778 2723 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141301 -6.5141269 -6.5141092 -6.5141036 -6.5119939 -6.5119925 -6.5116723 -6.5116717 -6.5045631 -6.5045541 -6.5045369 -6.5045258 -5.7618968 -5.7618966 -3.3040369 -3.3040366 -3.2772001 -3.2772000 -3.2564812 -3.2564812 -1.5143162 -1.5142912 -1.5093327 -1.5092596 -1.5078633 -1.5078029 -1.5060659 -1.5059810 -1.5031089 -1.5030621 -1.5025363 -1.5025076 -1.5022817 -1.5022552 -1.5019679 -1.5019523 -1.4988456 -1.4987899 -1.4969635 -1.4969160 -0.2032229 -0.1876902 -0.1100577 -0.0976463 0.3109792 0.3312925 0.3842631 0.4075625 0.4465339 0.4529117 0.4891737 0.4927533 0.5094371 0.5136020 0.5189645 0.5217532 0.5456492 0.5480678 0.6962876 0.7003616 0.7079541 0.7195029 0.7649115 0.7756209 0.8678788 0.8789882 1.0555373 1.0938131 1.2128170 1.2400484 1.2670231 1.3052688 1.3252399 1.3559843 1.3702736 1.3891542 1.4754435 1.4829265 1.5285658 1.5520344 1.5677333 1.5943279 1.5963167 1.6031863 1.7020427 1.7348112 1.7772526 1.7979096 1.8084605 1.8416522 1.9344747 1.9681038 1.9882541 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)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.20000 2724 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141371 -6.5141185 -6.5141177 -6.5119936 -6.5119920 -6.5116719 -6.5116697 -6.5045615 -6.5045530 -6.5045370 -6.5045249 -5.7618924 -5.7618922 -3.3041157 -3.3041156 -3.2771928 -3.2771921 -3.2564755 -3.2564741 -1.5139155 -1.5138847 -1.5095509 -1.5094901 -1.5073532 -1.5073059 -1.5061624 -1.5061091 -1.5031940 -1.5030899 -1.5026641 -1.5026103 -1.5024030 -1.5022886 -1.5018995 -1.5018451 -1.4988034 -1.4987438 -1.4969829 -1.4969206 -0.1949998 -0.1797204 -0.1015745 -0.0894477 0.3157447 0.3357804 0.3801051 0.4011800 0.4482126 0.4555686 0.4856657 0.4907758 0.5031117 0.5109312 0.5175361 0.5211875 0.5425312 0.5447713 0.6903627 0.6946321 0.7013057 0.7043637 0.7491814 0.7567253 0.8715462 0.8827732 1.0529897 1.0887116 1.1917531 1.2211759 1.2415058 1.2834991 1.3127053 1.3316494 1.3530185 1.3839894 1.5035033 1.5148767 1.5255482 1.5473104 1.5636781 1.5979983 1.6318538 1.6381409 1.7090208 1.7275247 1.7695712 1.7852546 1.8087135 1.8311775 1.9493792 1.9804128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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= 0.37500 0.45455 0.22222 2725 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141418 -6.5141285 -6.5141270 -6.5119906 -6.5119891 -6.5116696 -6.5116682 -6.5045596 -6.5045481 -6.5045342 -6.5045231 -5.7618877 -5.7618875 -3.3041980 -3.3041977 -3.2771846 -3.2771843 -3.2564678 -3.2564672 -1.5135054 -1.5134797 -1.5097400 -1.5096908 -1.5068997 -1.5068719 -1.5061824 -1.5061242 -1.5032968 -1.5031894 -1.5028340 -1.5027295 -1.5023986 -1.5022826 -1.5017039 -1.5016556 -1.4987477 -1.4986845 -1.4969668 -1.4969041 -0.1859021 -0.1709197 -0.0921750 -0.0803839 0.3199395 0.3396197 0.3744179 0.3937666 0.4502908 0.4580166 0.4802172 0.4876362 0.4935531 0.5024563 0.5194893 0.5236697 0.5383132 0.5397796 0.6803097 0.6882359 0.6930980 0.7001857 0.7406327 0.7449695 0.8757218 0.8869018 1.0470472 1.0794893 1.1746066 1.2036409 1.2137774 1.2569739 1.2923680 1.3063683 1.3465551 1.3828303 1.4891843 1.5103726 1.5474203 1.5703276 1.5843357 1.6038906 1.6575806 1.6767091 1.7114712 1.7286856 1.7688117 1.7758532 1.8094417 1.8263013 1.9404272 1.9680617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.24444 2726 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141562 -6.5141531 -6.5141373 -6.5141361 -6.5119899 -6.5119879 -6.5116678 -6.5116668 -6.5045579 -6.5045452 -6.5045345 -6.5045223 -5.7618830 -5.7618828 -3.3042824 -3.3042820 -3.2771767 -3.2771764 -3.2564610 -3.2564604 -1.5131084 -1.5130866 -1.5099471 -1.5098785 -1.5067627 -1.5066952 -1.5058865 -1.5058615 -1.5034330 -1.5033199 -1.5030085 -1.5029313 -1.5023912 -1.5022600 -1.5014805 -1.5014452 -1.4987026 -1.4986373 -1.4969666 -1.4969321 -0.1759739 -0.1613401 -0.0818994 -0.0705053 0.3226203 0.3416220 0.3676504 0.3854805 0.4522094 0.4597026 0.4705928 0.4789597 0.4894700 0.4950007 0.5184946 0.5240252 0.5353730 0.5363392 0.6722974 0.6780003 0.6902315 0.6982909 0.7364111 0.7420795 0.8800977 0.8910608 1.0370823 1.0660440 1.1624137 1.1850720 1.1889186 1.2286744 1.2709220 1.2796150 1.3466506 1.3813479 1.4685899 1.4927100 1.5593751 1.6024279 1.6080748 1.6202270 1.6716456 1.6954449 1.7187490 1.7381234 1.7830716 1.7872053 1.8077823 1.8236780 1.9301390 1.9518259 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.26667 2727 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141626 -6.5141489 -6.5141458 -6.5119879 -6.5119859 -6.5116677 -6.5116669 -6.5045558 -6.5045436 -6.5045327 -6.5045204 -5.7618782 -5.7618780 -3.3043674 -3.3043671 -3.2771687 -3.2771684 -3.2564538 -3.2564534 -1.5127539 -1.5127328 -1.5101337 -1.5100954 -1.5068560 -1.5067841 -1.5054069 -1.5053446 -1.5035851 -1.5034807 -1.5031848 -1.5031157 -1.5023635 -1.5022149 -1.5012280 -1.5011928 -1.4986805 -1.4986107 -1.4969636 -1.4968995 -0.1652739 -0.1510495 -0.0708008 -0.0598779 0.3222053 0.3393554 0.3613227 0.3768869 0.4519539 0.4588058 0.4601469 0.4685478 0.4878471 0.4913541 0.5123549 0.5183200 0.5366091 0.5385704 0.6658175 0.6697755 0.6895469 0.6990480 0.7355124 0.7447083 0.8842951 0.8948194 1.0236244 1.0495457 1.1530249 1.1594167 1.1743104 1.2000473 1.2521109 1.2543099 1.3472237 1.3766708 1.4502165 1.4797089 1.5679051 1.6028773 1.6201388 1.6411493 1.6999747 1.7055594 1.7255567 1.7490252 1.8009914 1.8061104 1.8208790 1.8331498 1.9248060 1.9382116 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)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.28889 2728 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141737 -6.5141721 -6.5141568 -6.5141539 -6.5119864 -6.5119836 -6.5116672 -6.5116660 -6.5045556 -6.5045432 -6.5045307 -6.5045170 -5.7618734 -5.7618732 -3.3044505 -3.3044500 -3.2771614 -3.2771605 -3.2564469 -3.2564464 -1.5123993 -1.5123924 -1.5103285 -1.5102659 -1.5069864 -1.5069222 -1.5048891 -1.5048256 -1.5037202 -1.5036159 -1.5033436 -1.5032543 -1.5023181 -1.5022014 -1.5009561 -1.5009308 -1.4986432 -1.4985933 -1.4969486 -1.4968987 -0.1538797 -0.1401384 -0.0589529 -0.0485925 0.3167517 0.3307424 0.3564245 0.3687501 0.4427899 0.4534790 0.4579519 0.4613599 0.4867134 0.4909970 0.5041674 0.5104653 0.5402825 0.5433679 0.6610284 0.6640222 0.6910627 0.7024898 0.7372704 0.7500426 0.8877483 0.8975196 1.0083520 1.0319607 1.1299185 1.1498948 1.1601185 1.1718902 1.2288063 1.2405068 1.3449155 1.3675431 1.4371156 1.4742603 1.5696688 1.5918040 1.6293301 1.6362909 1.7244799 1.7357811 1.7465270 1.7553574 1.7931873 1.8081730 1.8633357 1.8731487 1.9244888 1.9309497 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)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.31111 2729 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141792 -6.5141595 -6.5141579 -6.5119855 -6.5119830 -6.5116667 -6.5116657 -6.5045562 -6.5045419 -6.5045279 -6.5045151 -5.7618688 -5.7618687 -3.3045307 -3.3045305 -3.2771540 -3.2771529 -3.2564403 -3.2564397 -1.5120737 -1.5120468 -1.5104910 -1.5104443 -1.5071365 -1.5070864 -1.5044177 -1.5043581 -1.5037824 -1.5036853 -1.5034063 -1.5033401 -1.5022664 -1.5021581 -1.5006685 -1.5006415 -1.4986130 -1.4985660 -1.4969541 -1.4969334 -0.1418948 -0.1287279 -0.0464538 -0.0367719 0.3056015 0.3172978 0.3503392 0.3605912 0.4329801 0.4476225 0.4553632 0.4582272 0.4867033 0.4919672 0.4967366 0.5032935 0.5448586 0.5488362 0.6580352 0.6605298 0.6943578 0.7078785 0.7408021 0.7571005 0.8895980 0.8982206 0.9933600 1.0154124 1.1050150 1.1376326 1.1442769 1.1510070 1.2084019 1.2316235 1.3385291 1.3548140 1.4316314 1.4752651 1.5537010 1.5908007 1.6178406 1.6438989 1.7301055 1.7416209 1.7783328 1.7820676 1.7923511 1.8129938 1.9083473 1.9159778 1.9279339 1.9378295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.33333 2730 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141895 -6.5141678 -6.5141667 -6.5119864 -6.5119828 -6.5116662 -6.5116653 -6.5045559 -6.5045420 -6.5045262 -6.5045126 -5.7618645 -5.7618644 -3.3046073 -3.3046072 -3.2771470 -3.2771458 -3.2564340 -3.2564334 -1.5118318 -1.5118042 -1.5106501 -1.5105940 -1.5072939 -1.5072476 -1.5043581 -1.5042867 -1.5038241 -1.5037913 -1.5031997 -1.5031865 -1.5022212 -1.5021011 -1.5004118 -1.5003736 -1.4985887 -1.4985426 -1.4969663 -1.4969400 -0.1294614 -0.1169826 -0.0334433 -0.0245867 0.2903102 0.3011157 0.3406972 0.3503202 0.4272565 0.4437020 0.4526529 0.4553050 0.4871774 0.4905491 0.4937043 0.4983740 0.5497980 0.5544697 0.6565778 0.6588069 0.6989923 0.7144985 0.7456101 0.7653569 0.8886685 0.8959050 0.9805173 1.0017615 1.0819989 1.1179080 1.1213189 1.1426088 1.1940754 1.2240743 1.3300524 1.3408807 1.4331774 1.4797060 1.5324991 1.5796246 1.6160706 1.6559139 1.7241154 1.7365010 1.7758556 1.7903333 1.8310427 1.8432569 1.9275909 1.9395420 1.9581514 1.9737967 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.35556 2731 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142023 -6.5141999 -6.5141782 -6.5141757 -6.5119884 -6.5119848 -6.5116708 -6.5116649 -6.5045546 -6.5045454 -6.5045290 -6.5045120 -5.7618607 -5.7618605 -3.3046789 -3.3046780 -3.2771409 -3.2771401 -3.2564287 -3.2564286 -1.5116962 -1.5116308 -1.5107644 -1.5107100 -1.5074808 -1.5074421 -1.5044632 -1.5043998 -1.5039637 -1.5039436 -1.5028424 -1.5028390 -1.5021718 -1.5020930 -1.5001802 -1.5001197 -1.4986025 -1.4985680 -1.4969926 -1.4969270 -0.1167703 -0.1051245 -0.0201143 -0.0122712 0.2730490 0.2835940 0.3274361 0.3368481 0.4257221 0.4418033 0.4506790 0.4527796 0.4853060 0.4876951 0.4942122 0.4974590 0.5548419 0.5600055 0.6562673 0.6583564 0.7046774 0.7217699 0.7513722 0.7743362 0.8837884 0.8902975 0.9708622 0.9920121 1.0614684 1.0936342 1.1050200 1.1309220 1.1860173 1.2151212 1.3209905 1.3305151 1.4386735 1.4824297 1.5155472 1.5590788 1.6254650 1.6677308 1.7057369 1.7360198 1.7661150 1.7941297 1.8691746 1.8758299 1.9409463 1.9559596 1.9865459 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 90 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 1124.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.37778 2732 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142095 -6.5142049 -6.5141818 -6.5141807 -6.5119875 -6.5119859 -6.5116706 -6.5116668 -6.5045547 -6.5045456 -6.5045269 -6.5045116 -5.7618571 -5.7618570 -3.3047414 -3.3047408 -3.2771352 -3.2771343 -3.2564236 -3.2564234 -1.5116394 -1.5115496 -1.5107332 -1.5107007 -1.5076507 -1.5076041 -1.5045758 -1.5045669 -1.5041305 -1.5040871 -1.5024899 -1.5024530 -1.5020065 -1.5019799 -1.4999251 -1.4998364 -1.4985863 -1.4985546 -1.4970113 -1.4969273 -0.1040835 -0.0934544 -0.0067425 -0.0001478 0.2555300 0.2658908 0.3118315 0.3210323 0.4266351 0.4398496 0.4510573 0.4515560 0.4822327 0.4854891 0.4955172 0.4986923 0.5597835 0.5652327 0.6567176 0.6587532 0.7112763 0.7292435 0.7577776 0.7833902 0.8748798 0.8824618 0.9639617 0.9855414 1.0438112 1.0711864 1.0917948 1.1182838 1.1805371 1.2034013 1.3116853 1.3279835 1.4433260 1.4763570 1.5103132 1.5406420 1.6371229 1.6751933 1.6895969 1.7276607 1.7626962 1.7965132 1.8945694 1.9022057 1.9534898 1.9708958 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)) : 0.070 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= 0.37500 0.45455 0.40000 2733 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142130 -6.5141864 -6.5141842 -6.5119855 -6.5119841 -6.5116687 -6.5116632 -6.5045522 -6.5045441 -6.5045235 -6.5045095 -5.7618540 -5.7618538 -3.3047960 -3.3047954 -3.2771299 -3.2771291 -3.2564189 -3.2564186 -1.5116424 -1.5115444 -1.5106553 -1.5106242 -1.5077337 -1.5076993 -1.5046954 -1.5046326 -1.5042428 -1.5041792 -1.5022846 -1.5022315 -1.5017719 -1.5017566 -1.4997008 -1.4996515 -1.4985039 -1.4984857 -1.4970279 -1.4969160 -0.0917624 -0.0823832 0.0062740 0.0113477 0.2390549 0.2490442 0.2954945 0.3043453 0.4280540 0.4373555 0.4517354 0.4539905 0.4797803 0.4833839 0.4972863 0.4999991 0.5644172 0.5699453 0.6575599 0.6596031 0.7187070 0.7365715 0.7644022 0.7914050 0.8640403 0.8738159 0.9582705 0.9804875 1.0290605 1.0512004 1.0832032 1.1081893 1.1736659 1.1893409 1.3060938 1.3312244 1.4378436 1.4717401 1.5052103 1.5355558 1.6468416 1.6649580 1.6895701 1.7164970 1.7643687 1.7973279 1.9078677 1.9224235 1.9582457 1.9677831 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.42222 2734 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142194 -6.5141932 -6.5141891 -6.5119860 -6.5119836 -6.5116685 -6.5116631 -6.5045534 -6.5045442 -6.5045223 -6.5045077 -5.7618515 -5.7618513 -3.3048412 -3.3048410 -3.2771257 -3.2771250 -3.2564152 -3.2564150 -1.5117012 -1.5115953 -1.5105787 -1.5105542 -1.5078220 -1.5077935 -1.5048009 -1.5047512 -1.5043520 -1.5042926 -1.5022259 -1.5021720 -1.5015166 -1.5014938 -1.4995172 -1.4994658 -1.4984879 -1.4984866 -1.4970195 -1.4969135 -0.0802920 -0.0724485 0.0183629 0.0216669 0.2246952 0.2340251 0.2799684 0.2881506 0.4289240 0.4349591 0.4538374 0.4574536 0.4779209 0.4817233 0.4988877 0.5009876 0.5685306 0.5739474 0.6585299 0.6606223 0.7268358 0.7434708 0.7706936 0.7963079 0.8546767 0.8656620 0.9526055 0.9751454 1.0168884 1.0341452 1.0803254 1.1028638 1.1633059 1.1744478 1.3059800 1.3378533 1.4229826 1.4666097 1.5016562 1.5434303 1.6383457 1.6683926 1.6817645 1.7154895 1.7669193 1.7965141 1.9156576 1.9338937 1.9598974 1.9626555 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)) : 0.070 5005.752 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= 0.37500 0.45455 0.44444 2735 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142279 -6.5141952 -6.5141928 -6.5119848 -6.5119818 -6.5116726 -6.5116614 -6.5045522 -6.5045444 -6.5045216 -6.5045016 -5.7618494 -5.7618494 -3.3048761 -3.3048751 -3.2771224 -3.2771216 -3.2564124 -3.2564111 -1.5117361 -1.5116627 -1.5105042 -1.5104734 -1.5079265 -1.5078992 -1.5048867 -1.5048336 -1.5044066 -1.5043700 -1.5022036 -1.5021280 -1.5012876 -1.5012841 -1.4993846 -1.4992927 -1.4984926 -1.4984485 -1.4969970 -1.4969043 -0.0703019 -0.0643222 0.0286753 0.0302487 0.2133396 0.2217676 0.2667288 0.2737282 0.4292316 0.4329737 0.4568372 0.4606216 0.4766040 0.4805384 0.5001273 0.5015875 0.5719066 0.5770702 0.6594214 0.6615868 0.7352642 0.7498519 0.7760312 0.7954604 0.8500977 0.8590712 0.9470799 0.9690533 1.0073643 1.0203088 1.0831386 1.1029439 1.1496374 1.1600201 1.3109722 1.3452109 1.4082940 1.4515492 1.5104386 1.5532030 1.6232948 1.6654201 1.6809800 1.7197744 1.7693357 1.7948417 1.9175289 1.9369397 1.9613517 1.9691498 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.46667 2736 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142361 -6.5142326 -6.5141995 -6.5141983 -6.5119855 -6.5119821 -6.5116746 -6.5116610 -6.5045521 -6.5045468 -6.5045221 -6.5045015 -5.7618481 -5.7618481 -3.3049002 -3.3048990 -3.2771202 -3.2771195 -3.2564106 -3.2564095 -1.5117891 -1.5117264 -1.5104576 -1.5104232 -1.5080136 -1.5079286 -1.5049773 -1.5049171 -1.5044743 -1.5044655 -1.5022135 -1.5021442 -1.5011412 -1.5011267 -1.4992811 -1.4992113 -1.4984908 -1.4984657 -1.4969966 -1.4969052 -0.0625439 -0.0587504 0.0356729 0.0370614 0.2055977 0.2131091 0.2572158 0.2624254 0.4293557 0.4314860 0.4597302 0.4627852 0.4758128 0.4797628 0.5009807 0.5018292 0.5743257 0.5791920 0.6600927 0.6623172 0.7427708 0.7561487 0.7797897 0.7889766 0.8502662 0.8546780 0.9426568 0.9631630 1.0012290 1.0099046 1.0905711 1.1072509 1.1352423 1.1462695 1.3196507 1.3486518 1.4004514 1.4338719 1.5241852 1.5579295 1.6148857 1.6478218 1.6939263 1.7203954 1.7720386 1.7927974 1.9132703 1.9409453 1.9658495 1.9761880 1.9988295 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.48889 2737 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142368 -6.5142366 -6.5141998 -6.5141985 -6.5119859 -6.5119827 -6.5116733 -6.5116625 -6.5045538 -6.5045468 -6.5045211 -6.5045010 -5.7618474 -5.7618473 -3.3049112 -3.3049111 -3.2771193 -3.2771179 -3.2564090 -3.2564088 -1.5118147 -1.5117488 -1.5104312 -1.5103890 -1.5080117 -1.5079998 -1.5049958 -1.5049671 -1.5044980 -1.5044774 -1.5022195 -1.5021404 -1.5010573 -1.5010546 -1.4992464 -1.4991543 -1.4984733 -1.4984586 -1.4970117 -1.4968916 -0.0577947 -0.0563811 0.0388976 0.0411619 0.2017181 0.2086508 0.2525316 0.2558114 0.4295448 0.4305510 0.4616632 0.4636336 0.4754978 0.4793803 0.5015113 0.5017929 0.5755982 0.5802583 0.6604513 0.6627144 0.7471205 0.7626450 0.7797155 0.7829848 0.8512304 0.8530191 0.9402373 0.9593878 0.9989506 1.0035800 1.1009370 1.1097859 1.1266882 1.1339124 1.3295551 1.3444076 1.4042141 1.4176016 1.5387485 1.5523831 1.6186994 1.6313816 1.7058025 1.7153876 1.7747437 1.7909768 1.9093986 1.9450044 1.9697828 1.9782469 1.9928801 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.00000 2738 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140906 -6.5140906 -6.5140689 -6.5140689 -6.5120042 -6.5120042 -6.5116701 -6.5116701 -6.5045709 -6.5045709 -6.5045318 -6.5045318 -5.7619160 -5.7619160 -3.3036968 -3.3036968 -3.2772323 -3.2772323 -3.2565098 -3.2565098 -1.5161451 -1.5161451 -1.5103013 -1.5103013 -1.5084792 -1.5084792 -1.5053123 -1.5053123 -1.5032999 -1.5032999 -1.5028566 -1.5028566 -1.5015910 -1.5015910 -1.5014925 -1.5014925 -1.4989620 -1.4989620 -1.4969781 -1.4969781 -0.2265136 -0.2265136 -0.1364420 -0.1364420 0.3003695 0.3003695 0.4054296 0.4054296 0.4480369 0.4480369 0.4925190 0.4925190 0.5155302 0.5155302 0.5217282 0.5217282 0.5444411 0.5444411 0.6935604 0.6935604 0.8487570 0.8487570 0.8811312 0.8811312 0.9623096 0.9623096 1.0602584 1.0602584 1.1617568 1.1617568 1.2701278 1.2701278 1.3452221 1.3452221 1.4798936 1.4798936 1.4993742 1.4993742 1.5924975 1.5924975 1.6187610 1.6187610 1.6443900 1.6443900 1.6744889 1.6744889 1.7143306 1.7143306 1.7636225 1.7636225 1.7988267 1.7988267 1.9044964 1.9044964 1.9531751 1.9531751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.02222 2739 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140930 -6.5140930 -6.5140712 -6.5140712 -6.5120045 -6.5120045 -6.5116704 -6.5116704 -6.5045711 -6.5045711 -6.5045317 -6.5045317 -5.7619157 -5.7619157 -3.3037028 -3.3037028 -3.2772317 -3.2772317 -3.2565093 -3.2565093 -1.5161116 -1.5161116 -1.5102983 -1.5102983 -1.5085120 -1.5085120 -1.5053353 -1.5053353 -1.5032928 -1.5032928 -1.5028517 -1.5028517 -1.5016032 -1.5016032 -1.5015295 -1.5015295 -1.4989615 -1.4989615 -1.4969779 -1.4969779 -0.2260206 -0.2260206 -0.1359371 -0.1359371 0.3007636 0.3007636 0.4055029 0.4055029 0.4478192 0.4478192 0.4927169 0.4927169 0.5142627 0.5142627 0.5231334 0.5231334 0.5445235 0.5445235 0.6936704 0.6936704 0.8483891 0.8483891 0.8759088 0.8759088 0.9555543 0.9555543 1.0613630 1.0613630 1.1698445 1.1698445 1.2720395 1.2720395 1.3483432 1.3483432 1.4751448 1.4751448 1.4942662 1.4942662 1.5820990 1.5820990 1.6121222 1.6121222 1.6510048 1.6510048 1.6808556 1.6808556 1.7166743 1.7166743 1.7717207 1.7717207 1.7997919 1.7997919 1.9012440 1.9012440 1.9584123 1.9584123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.04444 2740 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140887 -6.5140679 -6.5140679 -6.5120024 -6.5120024 -6.5116689 -6.5116689 -6.5045690 -6.5045690 -6.5045299 -6.5045299 -5.7619147 -5.7619147 -3.3037191 -3.3037191 -3.2772299 -3.2772299 -3.2565073 -3.2565073 -1.5159769 -1.5159769 -1.5101018 -1.5101018 -1.5084959 -1.5084959 -1.5053435 -1.5053435 -1.5032537 -1.5032537 -1.5028180 -1.5028180 -1.5016128 -1.5016128 -1.5014958 -1.5014958 -1.4989407 -1.4989407 -1.4969662 -1.4969662 -0.2245423 -0.2245423 -0.1344233 -0.1344233 0.3019406 0.3019406 0.4056820 0.4056820 0.4472261 0.4472261 0.4932867 0.4932867 0.5119907 0.5119907 0.5257650 0.5257650 0.5448007 0.5448007 0.6940017 0.6940017 0.8456060 0.8456060 0.8633133 0.8633133 0.9378359 0.9378359 1.0641137 1.0641137 1.1913866 1.1913866 1.2765359 1.2765359 1.3575755 1.3575755 1.4594786 1.4594786 1.4852442 1.4852442 1.5587353 1.5587353 1.5966447 1.5966447 1.6621788 1.6621788 1.6962563 1.6962563 1.7221577 1.7221577 1.7895266 1.7895266 1.8060873 1.8060873 1.8996243 1.8996243 1.9636322 1.9636322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.06667 2741 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140897 -6.5140897 -6.5140674 -6.5140674 -6.5120008 -6.5120008 -6.5116689 -6.5116689 -6.5045662 -6.5045662 -6.5045283 -6.5045283 -5.7619130 -5.7619130 -3.3037471 -3.3037471 -3.2772270 -3.2772270 -3.2565043 -3.2565043 -1.5158074 -1.5158074 -1.5098860 -1.5098860 -1.5085389 -1.5085389 -1.5053688 -1.5053688 -1.5031988 -1.5031988 -1.5027818 -1.5027818 -1.5016289 -1.5016289 -1.5015296 -1.5015296 -1.4989048 -1.4989048 -1.4969634 -1.4969634 -0.2220823 -0.2220823 -0.1319034 -0.1319034 0.3038788 0.3038788 0.4058291 0.4058291 0.4464264 0.4464264 0.4941018 0.4941018 0.5098275 0.5098275 0.5282629 0.5282629 0.5453378 0.5453378 0.6945317 0.6945317 0.8314487 0.8314487 0.8551541 0.8551541 0.9140225 0.9140225 1.0674699 1.0674699 1.2210454 1.2210454 1.2809572 1.2809572 1.3704205 1.3704205 1.4396695 1.4396695 1.4742536 1.4742536 1.5315897 1.5315897 1.5798875 1.5798875 1.6661748 1.6661748 1.7079649 1.7079649 1.7366751 1.7366751 1.7994056 1.7994056 1.8305502 1.8305502 1.9075793 1.9075793 1.9566711 1.9566711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.08889 2742 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140958 -6.5140723 -6.5140723 -6.5120001 -6.5120001 -6.5116711 -6.5116711 -6.5045650 -6.5045650 -6.5045308 -6.5045308 -5.7619108 -5.7619108 -3.3037872 -3.3037872 -3.2772234 -3.2772234 -3.2565014 -3.2565014 -1.5155948 -1.5155948 -1.5095855 -1.5095855 -1.5086322 -1.5086322 -1.5054732 -1.5054732 -1.5031619 -1.5031619 -1.5027314 -1.5027314 -1.5017821 -1.5017821 -1.5016343 -1.5016343 -1.4989170 -1.4989170 -1.4969617 -1.4969617 -0.2186466 -0.2186466 -0.1283828 -0.1283828 0.3065368 0.3065368 0.4057169 0.4057169 0.4456792 0.4456792 0.4948937 0.4948937 0.5081999 0.5081999 0.5299001 0.5299001 0.5462066 0.5462066 0.6952288 0.6952288 0.8073124 0.8073124 0.8516392 0.8516392 0.8891730 0.8891730 1.0707107 1.0707107 1.2535249 1.2535249 1.2830991 1.2830991 1.3764787 1.3764787 1.4291476 1.4291476 1.4606602 1.4606602 1.5061188 1.5061188 1.5672430 1.5672430 1.6606342 1.6606342 1.7064267 1.7064267 1.7637787 1.7637787 1.8081225 1.8081225 1.8646042 1.8646042 1.9205203 1.9205203 1.9446985 1.9446985 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.11111 2743 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5141027 -6.5140834 -6.5140834 -6.5120004 -6.5120004 -6.5116734 -6.5116734 -6.5045671 -6.5045671 -6.5045331 -6.5045331 -5.7619080 -5.7619080 -3.3038378 -3.3038378 -3.2772193 -3.2772193 -3.2564981 -3.2564981 -1.5153659 -1.5153659 -1.5092701 -1.5092701 -1.5087574 -1.5087574 -1.5056134 -1.5056134 -1.5031439 -1.5031439 -1.5026858 -1.5026858 -1.5019534 -1.5019534 -1.5018015 -1.5018015 -1.4989124 -1.4989124 -1.4969927 -1.4969927 -0.2142435 -0.2142435 -0.1238688 -0.1238688 0.3098570 0.3098570 0.4050390 0.4050390 0.4453035 0.4453035 0.4952123 0.4952123 0.5075657 0.5075657 0.5301064 0.5301064 0.5473442 0.5473442 0.6960329 0.6960329 0.7809154 0.7809154 0.8406618 0.8406618 0.8724454 0.8724454 1.0734753 1.0734753 1.2758519 1.2758519 1.2872920 1.2872920 1.3700247 1.3700247 1.4233971 1.4233971 1.4512282 1.4512282 1.4940728 1.4940728 1.5602156 1.5602156 1.6456490 1.6456490 1.7044200 1.7044200 1.7842427 1.7842427 1.8263620 1.8263620 1.8938739 1.8938739 1.9180187 1.9180187 1.9596845 1.9596845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.13333 2744 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5141091 -6.5140917 -6.5140917 -6.5119991 -6.5119991 -6.5116721 -6.5116721 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619046 -5.7619046 -3.3038967 -3.3038967 -3.2772135 -3.2772135 -3.2564926 -3.2564926 -1.5150357 -1.5150357 -1.5089559 -1.5089559 -1.5088437 -1.5088437 -1.5057092 -1.5057092 -1.5030785 -1.5030785 -1.5025946 -1.5025946 -1.5020563 -1.5020563 -1.5019056 -1.5019056 -1.4988549 -1.4988549 -1.4969966 -1.4969966 -0.2088847 -0.2088847 -0.1183716 -0.1183716 0.3137510 0.3137510 0.4034713 0.4034713 0.4455952 0.4455952 0.4946388 0.4946388 0.5082617 0.5082617 0.5285129 0.5285129 0.5483268 0.5483268 0.6968516 0.6968516 0.7551985 0.7551985 0.8177800 0.8177800 0.8689257 0.8689257 1.0754966 1.0754966 1.2674010 1.2674010 1.3013444 1.3013444 1.3655171 1.3655171 1.4100546 1.4100546 1.4395112 1.4395112 1.5137199 1.5137199 1.5572076 1.5572076 1.6251111 1.6251111 1.7050416 1.7050416 1.7925453 1.7925453 1.8450583 1.8450583 1.8937218 1.8937218 1.9484330 1.9484330 1.9861151 1.9861151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.15556 2745 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141140 -6.5141140 -6.5140943 -6.5140943 -6.5119933 -6.5119933 -6.5116715 -6.5116715 -6.5045592 -6.5045592 -6.5045316 -6.5045316 -5.7619008 -5.7619008 -3.3039629 -3.3039629 -3.2772068 -3.2772068 -3.2564870 -3.2564870 -1.5146478 -1.5146478 -1.5090536 -1.5090536 -1.5083012 -1.5083012 -1.5058428 -1.5058428 -1.5030394 -1.5030394 -1.5025079 -1.5025079 -1.5021573 -1.5021573 -1.5019300 -1.5019300 -1.4988391 -1.4988391 -1.4969346 -1.4969346 -0.2025865 -0.2025865 -0.1119051 -0.1119051 0.3180828 0.3180828 0.4007491 0.4007491 0.4467152 0.4467152 0.4931961 0.4931961 0.5100252 0.5100252 0.5249499 0.5249499 0.5484741 0.5484741 0.6974223 0.6974223 0.7319843 0.7319843 0.7925179 0.7925179 0.8703096 0.8703096 1.0763732 1.0763732 1.2498212 1.2498212 1.2991698 1.2991698 1.3579893 1.3579893 1.3935480 1.3935480 1.4474110 1.4474110 1.5483273 1.5483273 1.5549233 1.5549233 1.6053886 1.6053886 1.7074326 1.7074326 1.7940479 1.7940479 1.8360206 1.8360206 1.9185558 1.9185558 1.9868305 1.9868305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.17778 2746 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141283 -6.5141061 -6.5141061 -6.5119925 -6.5119925 -6.5116704 -6.5116704 -6.5045568 -6.5045568 -6.5045306 -6.5045306 -5.7618967 -5.7618967 -3.3040367 -3.3040367 -3.2771997 -3.2771997 -3.2564805 -3.2564805 -1.5142930 -1.5142930 -1.5092906 -1.5092906 -1.5078414 -1.5078414 -1.5060090 -1.5060090 -1.5030572 -1.5030572 -1.5025173 -1.5025173 -1.5022725 -1.5022725 -1.5019668 -1.5019668 -1.4987721 -1.4987721 -1.4969410 -1.4969410 -0.1953700 -0.1953700 -0.1044894 -0.1044894 0.3226442 0.3226442 0.3967231 0.3967231 0.4486047 0.4486047 0.4911342 0.4911342 0.5115100 0.5115100 0.5200369 0.5200369 0.5470912 0.5470912 0.6972530 0.6972530 0.7126434 0.7126434 0.7697093 0.7697093 0.8732854 0.8732854 1.0754432 1.0754432 1.2288989 1.2288989 1.2839712 1.2839712 1.3434053 1.3434053 1.3754175 1.3754175 1.4792642 1.4792642 1.5461074 1.5461074 1.5804306 1.5804306 1.6017224 1.6017224 1.7107460 1.7107460 1.7867436 1.7867436 1.8227573 1.8227573 1.9532599 1.9532599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.20000 2747 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141366 -6.5141366 -6.5141174 -6.5141174 -6.5119889 -6.5119889 -6.5116693 -6.5116693 -6.5045542 -6.5045542 -6.5045291 -6.5045291 -5.7618923 -5.7618923 -3.3041154 -3.3041154 -3.2771919 -3.2771919 -3.2564739 -3.2564739 -1.5138930 -1.5138930 -1.5094934 -1.5094934 -1.5073199 -1.5073199 -1.5061195 -1.5061195 -1.5031156 -1.5031156 -1.5026067 -1.5026067 -1.5023207 -1.5023207 -1.5018534 -1.5018534 -1.4987302 -1.4987302 -1.4969312 -1.4969312 -0.1872627 -0.1872627 -0.0961488 -0.0961488 0.3270964 0.3270964 0.3913613 0.3913613 0.4510318 0.4510318 0.4884653 0.4884653 0.5072063 0.5072063 0.5189364 0.5189364 0.5438085 0.5438085 0.6941222 0.6941222 0.6993691 0.6993691 0.7520472 0.7520472 0.8770537 0.8770537 1.0717431 1.0717431 1.2086468 1.2086468 1.2606538 1.2606538 1.3217622 1.3217622 1.3668144 1.3668144 1.5096862 1.5096862 1.5376564 1.5376564 1.5876784 1.5876784 1.6348446 1.6348446 1.7142047 1.7142047 1.7716212 1.7716212 1.8184719 1.8184719 1.9675878 1.9675878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.22222 2748 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141464 -6.5141464 -6.5141288 -6.5141288 -6.5119910 -6.5119910 -6.5116690 -6.5116690 -6.5045531 -6.5045531 -6.5045297 -6.5045297 -5.7618876 -5.7618876 -3.3041979 -3.3041979 -3.2771843 -3.2771843 -3.2564674 -3.2564674 -1.5134748 -1.5134748 -1.5097409 -1.5097409 -1.5068971 -1.5068971 -1.5061535 -1.5061535 -1.5032407 -1.5032407 -1.5028008 -1.5028008 -1.5023402 -1.5023402 -1.5016971 -1.5016971 -1.4987070 -1.4987070 -1.4969619 -1.4969619 -0.1783012 -0.1783012 -0.0869173 -0.0869173 0.3308531 0.3308531 0.3847413 0.3847413 0.4535943 0.4535943 0.4842505 0.4842505 0.4983316 0.4983316 0.5211636 0.5211636 0.5390255 0.5390255 0.6842542 0.6842542 0.6953074 0.6953074 0.7414230 0.7414230 0.8812671 0.8812671 1.0642245 1.0642245 1.1915707 1.1915707 1.2336436 1.2336436 1.2960918 1.2960918 1.3652170 1.3652170 1.4985263 1.4985263 1.5659601 1.5659601 1.5977444 1.5977444 1.6673721 1.6673721 1.7164231 1.7164231 1.7643816 1.7643816 1.8173903 1.8173903 1.9550616 1.9550616 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 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= 0.37500 0.50000 0.24444 2749 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141539 -6.5141539 -6.5141366 -6.5141366 -6.5119897 -6.5119897 -6.5116671 -6.5116671 -6.5045519 -6.5045519 -6.5045290 -6.5045290 -5.7618829 -5.7618829 -3.3042823 -3.3042823 -3.2771766 -3.2771766 -3.2564610 -3.2564610 -1.5130981 -1.5130981 -1.5099082 -1.5099082 -1.5067279 -1.5067279 -1.5058788 -1.5058788 -1.5033805 -1.5033805 -1.5029737 -1.5029737 -1.5023326 -1.5023326 -1.5014631 -1.5014631 -1.4986669 -1.4986669 -1.4969471 -1.4969471 -0.1685339 -0.1685339 -0.0768389 -0.0768389 0.3328478 0.3328478 0.3772123 0.3772123 0.4557097 0.4557097 0.4757884 0.4757884 0.4919550 0.4919550 0.5211306 0.5211306 0.5355076 0.5355076 0.6750260 0.6750260 0.6934252 0.6934252 0.7375464 0.7375464 0.8856334 0.8856334 1.0524563 1.0524563 1.1784493 1.1784493 1.2056730 1.2056730 1.2704378 1.2704378 1.3651565 1.3651565 1.4789478 1.4789478 1.5887841 1.5887841 1.6194536 1.6194536 1.6828168 1.6828168 1.7203025 1.7203025 1.7809447 1.7809447 1.8158474 1.8158474 1.9405386 1.9405386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.26667 2750 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141636 -6.5141492 -6.5141492 -6.5119866 -6.5119866 -6.5116675 -6.5116675 -6.5045511 -6.5045511 -6.5045267 -6.5045267 -5.7618781 -5.7618781 -3.3043673 -3.3043673 -3.2771686 -3.2771686 -3.2564539 -3.2564539 -1.5127415 -1.5127415 -1.5101091 -1.5101091 -1.5068317 -1.5068317 -1.5054024 -1.5054024 -1.5035402 -1.5035402 -1.5031575 -1.5031575 -1.5023115 -1.5023115 -1.5012149 -1.5012149 -1.4986450 -1.4986450 -1.4969278 -1.4969278 -0.1580234 -0.1580234 -0.0659726 -0.0659726 0.3312613 0.3312613 0.3696277 0.3696277 0.4561665 0.4561665 0.4645361 0.4645361 0.4895101 0.4895101 0.5153585 0.5153585 0.5370543 0.5370543 0.6676032 0.6676032 0.6937430 0.6937430 0.7383087 0.7383087 0.8897576 0.8897576 1.0372565 1.0372565 1.1671990 1.1671990 1.1789733 1.1789733 1.2471013 1.2471013 1.3630963 1.3630963 1.4631588 1.4631588 1.5987552 1.5987552 1.6303630 1.6303630 1.7025153 1.7025153 1.7273175 1.7273175 1.8041762 1.8041762 1.8247705 1.8247705 1.9301603 1.9301603 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= 0.37500 0.50000 0.28889 2751 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141733 -6.5141733 -6.5141571 -6.5141571 -6.5119855 -6.5119855 -6.5116666 -6.5116666 -6.5045501 -6.5045501 -6.5045243 -6.5045243 -5.7618733 -5.7618733 -3.3044505 -3.3044505 -3.2771606 -3.2771606 -3.2564468 -3.2564468 -1.5124046 -1.5124046 -1.5102971 -1.5102971 -1.5069623 -1.5069623 -1.5048856 -1.5048856 -1.5036719 -1.5036719 -1.5033084 -1.5033084 -1.5022711 -1.5022711 -1.5009505 -1.5009505 -1.4986110 -1.4986110 -1.4969278 -1.4969278 -0.1468544 -0.1468544 -0.0544000 -0.0544000 0.3241884 0.3241884 0.3627329 0.3627329 0.4499481 0.4499481 0.4589007 0.4589007 0.4891573 0.4891573 0.5071986 0.5071986 0.5413679 0.5413679 0.6622964 0.6622964 0.6963258 0.6963258 0.7419290 0.7419290 0.8930483 0.8930483 1.0204497 1.0204497 1.1475935 1.1475935 1.1616488 1.1616488 1.2281739 1.2281739 1.3566519 1.3566519 1.4543625 1.4543625 1.5969795 1.5969795 1.6281078 1.6281078 1.7302184 1.7302184 1.7441409 1.7441409 1.7985800 1.7985800 1.8673001 1.8673001 1.9263953 1.9263953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.31111 2752 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141797 -6.5141797 -6.5141583 -6.5141583 -6.5119850 -6.5119850 -6.5116668 -6.5116668 -6.5045496 -6.5045496 -6.5045221 -6.5045221 -5.7618687 -5.7618687 -3.3045306 -3.3045306 -3.2771540 -3.2771540 -3.2564404 -3.2564404 -1.5120667 -1.5120667 -1.5104571 -1.5104571 -1.5071152 -1.5071152 -1.5043974 -1.5043974 -1.5037409 -1.5037409 -1.5033749 -1.5033749 -1.5022351 -1.5022351 -1.5006605 -1.5006605 -1.4985950 -1.4985950 -1.4969290 -1.4969290 -0.1351383 -0.1351383 -0.0422296 -0.0422296 0.3117197 0.3117197 0.3553158 0.3553158 0.4415359 0.4415359 0.4567925 0.4567925 0.4900631 0.4900631 0.4996061 0.4996061 0.5465542 0.5465542 0.6590512 0.6590512 0.7006117 0.7006117 0.7474441 0.7474441 0.8946084 0.8946084 1.0041659 1.0041659 1.1224588 1.1224588 1.1485355 1.1485355 1.2152483 1.2152483 1.3458908 1.3458908 1.4530070 1.4530070 1.5794756 1.5794756 1.6348484 1.6348484 1.7349183 1.7349183 1.7756357 1.7756357 1.7992542 1.7992542 1.9122147 1.9122147 1.9321579 1.9321579 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= 0.37500 0.50000 0.33333 2753 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141902 -6.5141902 -6.5141675 -6.5141675 -6.5119855 -6.5119855 -6.5116664 -6.5116664 -6.5045507 -6.5045507 -6.5045208 -6.5045208 -5.7618645 -5.7618645 -3.3046074 -3.3046074 -3.2771471 -3.2771471 -3.2564343 -3.2564343 -1.5118200 -1.5118200 -1.5106210 -1.5106210 -1.5072756 -1.5072756 -1.5043346 -1.5043346 -1.5038229 -1.5038229 -1.5031958 -1.5031958 -1.5021894 -1.5021894 -1.5003868 -1.5003868 -1.4985706 -1.4985706 -1.4969765 -1.4969765 -0.1230293 -0.1230293 -0.0296148 -0.0296148 0.2957537 0.2957537 0.3451680 0.3451680 0.4365209 0.4365209 0.4543621 0.4543621 0.4908930 0.4908930 0.4943674 0.4943674 0.5520505 0.5520505 0.6574705 0.6574705 0.7060901 0.7060901 0.7543071 0.7543071 0.8932852 0.8932852 0.9903405 0.9903405 1.0983084 1.0983084 1.1332206 1.1332206 1.2073338 1.2073338 1.3335455 1.3335455 1.4569539 1.4569539 1.5570731 1.5570731 1.6458177 1.6458177 1.7325760 1.7325760 1.7735676 1.7735676 1.8356327 1.8356327 1.9343453 1.9343453 1.9673066 1.9673066 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.35556 2754 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142016 -6.5142016 -6.5141772 -6.5141772 -6.5119853 -6.5119853 -6.5116679 -6.5116679 -6.5045509 -6.5045509 -6.5045189 -6.5045189 -5.7618606 -5.7618606 -3.3046785 -3.3046785 -3.2771407 -3.2771407 -3.2564286 -3.2564286 -1.5116560 -1.5116560 -1.5107236 -1.5107236 -1.5074766 -1.5074766 -1.5044320 -1.5044320 -1.5039630 -1.5039630 -1.5028493 -1.5028493 -1.5021223 -1.5021223 -1.5001306 -1.5001306 -1.4985843 -1.4985843 -1.4969733 -1.4969733 -0.1107338 -0.1107338 -0.0167663 -0.0167663 0.2781730 0.2781730 0.3317013 0.3317013 0.4346952 0.4346952 0.4522992 0.4522992 0.4878276 0.4878276 0.4948850 0.4948850 0.5575846 0.5575846 0.6571015 0.6571015 0.7124134 0.7124134 0.7620560 0.7620560 0.8882245 0.8882245 0.9801395 0.9801395 1.0760403 1.0760403 1.1174363 1.1174363 1.2011101 1.2011101 1.3229861 1.3229861 1.4632006 1.4632006 1.5352245 1.5352245 1.6579219 1.6579219 1.7213844 1.7213844 1.7726231 1.7726231 1.8714838 1.8714838 1.9515199 1.9515199 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 90 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 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.37778 2755 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142044 -6.5142044 -6.5141815 -6.5141815 -6.5119876 -6.5119876 -6.5116673 -6.5116673 -6.5045509 -6.5045509 -6.5045178 -6.5045178 -5.7618571 -5.7618571 -3.3047411 -3.3047411 -3.2771348 -3.2771348 -3.2564235 -3.2564235 -1.5115962 -1.5115962 -1.5107003 -1.5107003 -1.5076086 -1.5076086 -1.5045515 -1.5045515 -1.5041007 -1.5041007 -1.5024780 -1.5024780 -1.5019814 -1.5019814 -1.4998634 -1.4998634 -1.4985646 -1.4985646 -1.4969979 -1.4969979 -0.0985335 -0.0985335 -0.0039798 -0.0039798 0.2604091 0.2604091 0.3159544 0.3159544 0.4342975 0.4342975 0.4516983 0.4516983 0.4845403 0.4845403 0.4968270 0.4968270 0.5629317 0.5629317 0.6575420 0.6575420 0.7193851 0.7193851 0.7701238 0.7701238 0.8798069 0.8798069 0.9731538 0.9731538 1.0560405 1.0560405 1.1037194 1.1037194 1.1934634 1.1934634 1.3167961 1.3167961 1.4672299 1.4672299 1.5183641 1.5183641 1.6697679 1.6697679 1.7050866 1.7050866 1.7759284 1.7759284 1.8975206 1.8975206 1.9692016 1.9692016 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 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)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.40000 2756 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142147 -6.5141859 -6.5141859 -6.5119843 -6.5119843 -6.5116658 -6.5116658 -6.5045490 -6.5045490 -6.5045150 -6.5045150 -5.7618539 -5.7618539 -3.3047960 -3.3047960 -3.2771295 -3.2771295 -3.2564189 -3.2564189 -1.5115924 -1.5115924 -1.5106224 -1.5106224 -1.5077263 -1.5077263 -1.5046766 -1.5046766 -1.5042185 -1.5042185 -1.5022661 -1.5022661 -1.5017513 -1.5017513 -1.4996628 -1.4996628 -1.4984925 -1.4984925 -1.4969886 -1.4969886 -0.0868157 -0.0868157 0.0083319 0.0083319 0.2436144 0.2436144 0.2994284 0.2994284 0.4337697 0.4337697 0.4530942 0.4530942 0.4820724 0.4820724 0.4986114 0.4986114 0.5678766 0.5678766 0.6584021 0.6584021 0.7268853 0.7268853 0.7776791 0.7776791 0.8697948 0.8697948 0.9676342 0.9676342 1.0385362 1.0385362 1.0942049 1.0942049 1.1829069 1.1829069 1.3161048 1.3161048 1.4614170 1.4614170 1.5138361 1.5138361 1.6750968 1.6750968 1.6931145 1.6931145 1.7805643 1.7805643 1.9138972 1.9138972 1.9715313 1.9715313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.42222 2757 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142193 -6.5141893 -6.5141893 -6.5119855 -6.5119855 -6.5116649 -6.5116649 -6.5045475 -6.5045475 -6.5045143 -6.5045143 -5.7618514 -5.7618514 -3.3048406 -3.3048406 -3.2771254 -3.2771254 -3.2564149 -3.2564149 -1.5116360 -1.5116360 -1.5105554 -1.5105554 -1.5078004 -1.5078004 -1.5047518 -1.5047518 -1.5043074 -1.5043074 -1.5021821 -1.5021821 -1.5015082 -1.5015082 -1.4994729 -1.4994729 -1.4984741 -1.4984741 -1.4969954 -1.4969954 -0.0760928 -0.0760928 0.0196098 0.0196098 0.2288064 0.2288064 0.2835546 0.2835546 0.4328171 0.4328171 0.4558541 0.4558541 0.4803164 0.4803164 0.5000187 0.5000187 0.5721976 0.5721976 0.6594135 0.6594135 0.7347717 0.7347717 0.7835004 0.7835004 0.8604954 0.8604954 0.9619939 0.9619939 1.0236877 1.0236877 1.0902506 1.0902506 1.1696714 1.1696714 1.3204421 1.3204421 1.4460665 1.4460665 1.5212204 1.5212204 1.6609321 1.6609321 1.6997863 1.6997863 1.7849464 1.7849464 1.9224905 1.9224905 1.9678308 1.9678308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.44444 2758 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5141960 -6.5141960 -6.5119864 -6.5119864 -6.5116660 -6.5116660 -6.5045490 -6.5045490 -6.5045141 -6.5045141 -5.7618495 -5.7618495 -3.3048759 -3.3048759 -3.2771223 -3.2771223 -3.2564124 -3.2564124 -1.5117138 -1.5117138 -1.5104845 -1.5104845 -1.5079158 -1.5079158 -1.5048670 -1.5048670 -1.5044229 -1.5044229 -1.5021843 -1.5021843 -1.5012982 -1.5012982 -1.4993416 -1.4993416 -1.4984809 -1.4984809 -1.4969972 -1.4969972 -0.0670180 -0.0670180 0.0291402 0.0291402 0.2168997 0.2168997 0.2696973 0.2696973 0.4317984 0.4317984 0.4588716 0.4588716 0.4791356 0.4791356 0.5009997 0.5009997 0.5756756 0.5756756 0.6603543 0.6603543 0.7427816 0.7427816 0.7861690 0.7861690 0.8539691 0.8539691 0.9560013 0.9560013 1.0117791 1.0117791 1.0919901 1.0919901 1.1549382 1.1549382 1.3283580 1.3283580 1.4283131 1.4283131 1.5332804 1.5332804 1.6427854 1.6427854 1.7098507 1.7098507 1.7881929 1.7881929 1.9239395 1.9239395 1.9678254 1.9678254 1.9934634 1.9934634 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= 0.37500 0.50000 0.46667 2759 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142355 -6.5142355 -6.5141973 -6.5141973 -6.5119830 -6.5119830 -6.5116666 -6.5116666 -6.5045502 -6.5045502 -6.5045123 -6.5045123 -5.7618481 -5.7618481 -3.3048992 -3.3048992 -3.2771196 -3.2771196 -3.2564098 -3.2564098 -1.5117480 -1.5117480 -1.5104224 -1.5104224 -1.5079864 -1.5079864 -1.5049666 -1.5049666 -1.5044557 -1.5044557 -1.5021667 -1.5021667 -1.5011307 -1.5011307 -1.4992901 -1.4992901 -1.4984735 -1.4984735 -1.4968907 -1.4968907 -0.0603416 -0.0603416 0.0361238 0.0361238 0.2086372 0.2086372 0.2592508 0.2592508 0.4310119 0.4310119 0.4612905 0.4612905 0.4784599 0.4784599 0.5015939 0.5015939 0.5781221 0.5781221 0.6610719 0.6610719 0.7502636 0.7502636 0.7852441 0.7852441 0.8509789 0.8509789 0.9506713 0.9506713 1.0033237 1.0033237 1.0983564 1.0983564 1.1401214 1.1401214 1.3378295 1.3378295 1.4121505 1.4121505 1.5460076 1.5460076 1.6262262 1.6262262 1.7181030 1.7181030 1.7901066 1.7901066 1.9218840 1.9218840 1.9680397 1.9680397 1.9916866 1.9916866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.37500 0.50000 0.48889 2760 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142372 -6.5142372 -6.5141977 -6.5141977 -6.5119811 -6.5119811 -6.5116665 -6.5116665 -6.5045499 -6.5045499 -6.5045106 -6.5045106 -5.7618474 -5.7618474 -3.3049110 -3.3049110 -3.2771184 -3.2771184 -3.2564087 -3.2564087 -1.5117580 -1.5117580 -1.5103899 -1.5103899 -1.5080110 -1.5080110 -1.5049931 -1.5049931 -1.5044564 -1.5044564 -1.5021417 -1.5021417 -1.5010379 -1.5010379 -1.4992401 -1.4992401 -1.4984689 -1.4984689 -1.4968667 -1.4968667 -0.0567765 -0.0567765 0.0398323 0.0398323 0.2044443 0.2044443 0.2535672 0.2535672 0.4305941 0.4305941 0.4626042 0.4626042 0.4781678 0.4781678 0.5018599 0.5018599 0.5793858 0.5793858 0.6614560 0.6614560 0.7554970 0.7554970 0.7828276 0.7828276 0.8503069 0.8503069 0.9474734 0.9474734 0.9989134 0.9989134 1.1068193 1.1068193 1.1275424 1.1275424 1.3453031 1.3453031 1.4013319 1.4013319 1.5553862 1.5553862 1.6150118 1.6150118 1.7227776 1.7227776 1.7908491 1.7908491 1.9201252 1.9201252 1.9664171 1.9664171 1.9955584 1.9955584 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)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.00000 2761 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140857 -6.5140732 -6.5140656 -6.5119948 -6.5119936 -6.5116822 -6.5116792 -6.5045915 -6.5045834 -6.5045326 -6.5045000 -5.7619169 -5.7619153 -3.3036985 -3.3036967 -3.2772343 -3.2772326 -3.2565118 -3.2565114 -1.5163040 -1.5161249 -1.5102688 -1.5101770 -1.5085769 -1.5082070 -1.5055418 -1.5052592 -1.5037690 -1.5036692 -1.5023875 -1.5021399 -1.5020585 -1.5019992 -1.5012424 -1.5011006 -1.4993986 -1.4992308 -1.4967478 -1.4966353 -0.2699009 -0.2213995 -0.0863679 -0.0825293 0.1799418 0.1933434 0.3732780 0.4544660 0.4911668 0.4993040 0.5023443 0.5042854 0.5045519 0.5087574 0.5256429 0.5281852 0.5571533 0.5663333 0.7711602 0.7804999 0.8331918 0.8551330 0.8851309 0.9001684 0.9874087 1.0044790 1.0051491 1.0606251 1.0703916 1.1302062 1.1582075 1.1876120 1.3163076 1.3590133 1.3986675 1.4163000 1.4357706 1.4618442 1.5518217 1.5830330 1.6004087 1.6161562 1.6870263 1.7064957 1.7221682 1.7379482 1.7937809 1.8229042 1.8553966 1.8787118 1.9073725 1.9575648 1.9587107 1.9743310 1.9803431 1.9891077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.02222 2762 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140864 -6.5140736 -6.5140661 -6.5119946 -6.5119934 -6.5116821 -6.5116791 -6.5045914 -6.5045833 -6.5045323 -6.5044998 -5.7619166 -5.7619150 -3.3037044 -3.3037026 -3.2772337 -3.2772320 -3.2565113 -3.2565109 -1.5162697 -1.5160910 -1.5102237 -1.5101328 -1.5085883 -1.5082200 -1.5055544 -1.5052719 -1.5037583 -1.5036576 -1.5023827 -1.5021380 -1.5020693 -1.5020078 -1.5012548 -1.5011132 -1.4993953 -1.4992271 -1.4967473 -1.4966343 -0.2693869 -0.2209083 -0.0859088 -0.0820603 0.1804666 0.1938511 0.3734338 0.4542678 0.4906553 0.4987326 0.5027046 0.5042738 0.5044023 0.5083554 0.5258496 0.5286853 0.5570708 0.5669224 0.7708078 0.7805710 0.8285589 0.8551653 0.8839198 0.8947565 0.9823520 0.9989219 1.0059619 1.0615121 1.0709410 1.1307451 1.1650288 1.1946406 1.3164974 1.3461075 1.3989873 1.4036254 1.4525990 1.4813414 1.5519072 1.5663453 1.5942294 1.6380312 1.6851025 1.6897506 1.7337662 1.7398450 1.7891100 1.8046208 1.8668500 1.8768704 1.9128390 1.9412058 1.9448667 1.9631991 1.9928436 1.9999867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.04444 2763 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140955 -6.5140863 -6.5140728 -6.5140640 -6.5119903 -6.5119885 -6.5116812 -6.5116788 -6.5045886 -6.5045820 -6.5045306 -6.5044982 -5.7619155 -5.7619139 -3.3037218 -3.3037187 -3.2772319 -3.2772301 -3.2565096 -3.2565089 -1.5161073 -1.5159860 -1.5100629 -1.5100128 -1.5085931 -1.5082221 -1.5055787 -1.5052735 -1.5037070 -1.5035995 -1.5023600 -1.5021335 -1.5020678 -1.5019403 -1.5012537 -1.5011397 -1.4993828 -1.4991991 -1.4967390 -1.4965851 -0.2678454 -0.2194359 -0.0845328 -0.0806540 0.1820397 0.1953720 0.3738918 0.4536479 0.4893599 0.4972815 0.5034183 0.5035440 0.5044257 0.5074989 0.5264526 0.5299374 0.5567893 0.5686118 0.7691837 0.7807159 0.8166787 0.8551150 0.8731042 0.8879689 0.9683847 0.9819553 1.0094071 1.0638142 1.0725810 1.1323040 1.1839702 1.2140719 1.3102619 1.3174398 1.3950838 1.4091665 1.4784077 1.5154806 1.5419336 1.5524488 1.5954988 1.6539218 1.6584927 1.7012958 1.7337802 1.7463559 1.7623694 1.7982735 1.8469331 1.8985084 1.8999879 1.9198757 1.9416585 1.9553684 1.9797211 1.9992794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.06667 2764 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140866 -6.5140782 -6.5140714 -6.5119917 -6.5119895 -6.5116788 -6.5116778 -6.5045865 -6.5045831 -6.5045292 -6.5044981 -5.7619139 -5.7619122 -3.3037499 -3.3037482 -3.2772293 -3.2772263 -3.2565069 -3.2565064 -1.5159434 -1.5157965 -1.5098983 -1.5097934 -1.5087335 -1.5083454 -1.5055936 -1.5053292 -1.5036597 -1.5035527 -1.5023350 -1.5021022 -1.5020693 -1.5020038 -1.5013305 -1.5012790 -1.4993513 -1.4991983 -1.4967827 -1.4965886 -0.2652790 -0.2169859 -0.0822450 -0.0783175 0.1846557 0.1978973 0.3746175 0.4525343 0.4876952 0.4953996 0.5020579 0.5036309 0.5042424 0.5069489 0.5273997 0.5314714 0.5562024 0.5711544 0.7638629 0.7806680 0.8030472 0.8509046 0.8548248 0.8857915 0.9483228 0.9576587 1.0133895 1.0669415 1.0752798 1.1347989 1.2115270 1.2414965 1.2861956 1.2911107 1.4063719 1.4220698 1.4838569 1.5444778 1.5445737 1.5605173 1.6003247 1.6215580 1.6654275 1.7145282 1.7262518 1.7393092 1.7465379 1.7978951 1.8227678 1.8758980 1.8825836 1.9146577 1.9436464 1.9550277 1.9700335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.08889 2765 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140952 -6.5140850 -6.5140845 -6.5119942 -6.5119882 -6.5116778 -6.5116755 -6.5045840 -6.5045835 -6.5045281 -6.5044979 -5.7619117 -5.7619100 -3.3037907 -3.3037880 -3.2772256 -3.2772220 -3.2565039 -3.2565030 -1.5157299 -1.5155511 -1.5096686 -1.5095642 -1.5088521 -1.5085176 -1.5056048 -1.5054180 -1.5035870 -1.5034509 -1.5023306 -1.5021757 -1.5021736 -1.5019637 -1.5014402 -1.5014034 -1.4993247 -1.4991830 -1.4967625 -1.4966273 -0.2616921 -0.2135645 -0.0790517 -0.0750586 0.1883059 0.2014127 0.3755578 0.4508298 0.4859381 0.4934724 0.5000675 0.5018918 0.5043600 0.5068790 0.5285759 0.5328828 0.5551959 0.5741428 0.7509515 0.7796168 0.7947319 0.8261640 0.8541690 0.8824331 0.9259386 0.9290435 1.0173786 1.0706293 1.0789816 1.1381906 1.2392849 1.2468796 1.2711301 1.2830260 1.4166595 1.4288861 1.4873632 1.5466552 1.5676359 1.5850946 1.5999193 1.6116548 1.6631811 1.6960697 1.7110542 1.7451776 1.7514408 1.7949296 1.7994976 1.8528536 1.8563976 1.8975848 1.9237031 1.9624263 1.9856713 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.11111 2766 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5141010 -6.5140911 -6.5140904 -6.5119936 -6.5119878 -6.5116776 -6.5116756 -6.5045834 -6.5045832 -6.5045264 -6.5044973 -5.7619089 -5.7619073 -3.3038405 -3.3038378 -3.2772210 -3.2772175 -3.2564997 -3.2564988 -1.5154573 -1.5152882 -1.5093404 -1.5092932 -1.5088888 -1.5086199 -1.5057186 -1.5055280 -1.5035088 -1.5033707 -1.5023384 -1.5022786 -1.5022323 -1.5019313 -1.5015561 -1.5015167 -1.4993019 -1.4991556 -1.4967746 -1.4966304 -0.2570908 -0.2091809 -0.0749643 -0.0708910 0.1929781 0.2058967 0.3766372 0.4484661 0.4842645 0.4917348 0.4973324 0.4995662 0.5034035 0.5068241 0.5297744 0.5339249 0.5537076 0.5770012 0.7321173 0.7748138 0.7927484 0.8044784 0.8529546 0.8733119 0.8982828 0.9073987 1.0213731 1.0748393 1.0836174 1.1424278 1.2178800 1.2281160 1.2933024 1.3187266 1.3901883 1.4513028 1.5082746 1.5383987 1.5693353 1.5842031 1.6298315 1.6318278 1.6499786 1.6850572 1.6937770 1.7397932 1.7610466 1.7715622 1.8029737 1.8288960 1.8332543 1.8776239 1.8971638 1.9683804 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.13333 2767 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141074 -6.5140972 -6.5140922 -6.5119936 -6.5119884 -6.5116759 -6.5116755 -6.5045831 -6.5045822 -6.5045256 -6.5044987 -5.7619056 -5.7619040 -3.3038994 -3.3038957 -3.2772156 -3.2772120 -3.2564950 -3.2564938 -1.5150827 -1.5149378 -1.5092524 -1.5090632 -1.5086465 -1.5086262 -1.5058422 -1.5055838 -1.5034162 -1.5032655 -1.5024271 -1.5024166 -1.5021754 -1.5018849 -1.5017118 -1.5016423 -1.4992743 -1.4991232 -1.4967856 -1.4967047 -0.2514838 -0.2038476 -0.0699986 -0.0658341 0.1986560 0.2113192 0.3777605 0.4454085 0.4827242 0.4902186 0.4933181 0.4967530 0.5010260 0.5064960 0.5306472 0.5343855 0.5519886 0.5790301 0.7126229 0.7613449 0.7918931 0.7939994 0.8505962 0.8551275 0.8672186 0.8982344 1.0254716 1.0796046 1.0890764 1.1474265 1.1890563 1.2022477 1.3342286 1.3494429 1.3654867 1.4600586 1.5205793 1.5294926 1.5718405 1.5941001 1.6263516 1.6509097 1.6539810 1.6824823 1.6949868 1.7214931 1.7609809 1.7664027 1.8009318 1.8078763 1.8140788 1.8648797 1.8697747 1.9782520 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.15556 2768 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141108 -6.5141074 -6.5141000 -6.5119959 -6.5119885 -6.5116750 -6.5116750 -6.5045828 -6.5045821 -6.5045239 -6.5044990 -5.7619018 -5.7619003 -3.3039652 -3.3039629 -3.2772092 -3.2772062 -3.2564893 -3.2564885 -1.5146882 -1.5145946 -1.5093967 -1.5091356 -1.5082854 -1.5082001 -1.5059584 -1.5057232 -1.5033336 -1.5031837 -1.5025608 -1.5025264 -1.5020790 -1.5019007 -1.5018031 -1.5017634 -1.4992582 -1.4990843 -1.4968008 -1.4967571 -0.2448825 -0.1975823 -0.0641766 -0.0599144 0.2053161 0.2176399 0.3788103 0.4416733 0.4812398 0.4865963 0.4886269 0.4933666 0.4975612 0.5057565 0.5307587 0.5340416 0.5507061 0.5795082 0.6956941 0.7439008 0.7829254 0.7968618 0.8341123 0.8356931 0.8496629 0.8941399 1.0297306 1.0849048 1.0952018 1.1529044 1.1628981 1.1774738 1.3212775 1.3778939 1.3962436 1.4462472 1.5051319 1.5399562 1.5881871 1.5993611 1.6137387 1.6505425 1.6638746 1.6759049 1.7042212 1.7175499 1.7573084 1.7695722 1.7894834 1.8010197 1.8015090 1.8451346 1.8625354 1.9937114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.17778 2769 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141170 -6.5141158 -6.5141081 -6.5119941 -6.5119880 -6.5116729 -6.5116721 -6.5045814 -6.5045797 -6.5045177 -6.5044965 -5.7618974 -5.7618962 -3.3040376 -3.3040362 -3.2772005 -3.2771994 -3.2564824 -3.2564820 -1.5143036 -1.5142115 -1.5095829 -1.5092821 -1.5077724 -1.5077266 -1.5061112 -1.5058243 -1.5032480 -1.5031358 -1.5026754 -1.5026086 -1.5020502 -1.5020229 -1.5018881 -1.5016993 -1.4992183 -1.4990115 -1.4967710 -1.4967481 -0.2373022 -0.1904075 -0.0575273 -0.0531682 0.2129314 0.2248009 0.3796477 0.4372780 0.4749446 0.4799298 0.4858799 0.4896143 0.4941061 0.5046669 0.5298947 0.5326917 0.5505335 0.5779818 0.6828336 0.7294499 0.7683380 0.7998459 0.8055288 0.8234074 0.8450818 0.8911205 1.0341257 1.0905831 1.1015782 1.1395666 1.1560910 1.1592754 1.2880979 1.4112762 1.4226830 1.4305864 1.4885393 1.5438989 1.5932549 1.6012803 1.6106190 1.6441729 1.6666697 1.6788845 1.6917118 1.7252668 1.7539020 1.7688086 1.7777909 1.8042458 1.8088294 1.8410781 1.8671605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.20000 2770 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141340 -6.5141272 -6.5141225 -6.5141145 -6.5119926 -6.5119868 -6.5116725 -6.5116691 -6.5045786 -6.5045780 -6.5045144 -6.5044948 -5.7618929 -5.7618917 -3.3041162 -3.3041140 -3.2771931 -3.2771921 -3.2564757 -3.2564744 -1.5139137 -1.5138268 -1.5097644 -1.5094681 -1.5072033 -1.5071694 -1.5062559 -1.5059620 -1.5032012 -1.5031638 -1.5027634 -1.5026276 -1.5022157 -1.5020794 -1.5017920 -1.5015917 -1.4991516 -1.4989646 -1.4967829 -1.4967570 -0.2287630 -0.1823533 -0.0500901 -0.0456450 0.2214648 0.2327242 0.3801025 0.4321776 0.4585948 0.4776972 0.4798246 0.4861979 0.4913757 0.5036145 0.5282287 0.5302472 0.5514945 0.5746221 0.6743225 0.7202158 0.7478274 0.7759683 0.8060079 0.8188883 0.8395280 0.8879215 1.0385226 1.0958997 1.1070964 1.1207863 1.1406199 1.1648414 1.2565180 1.3857318 1.4293083 1.4657464 1.4702151 1.5556448 1.5799392 1.5944210 1.6127357 1.6392059 1.6572063 1.6851472 1.6903452 1.7131379 1.7556303 1.7718578 1.7800688 1.7911494 1.8329017 1.8731594 1.8806104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.22222 2771 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141435 -6.5141324 -6.5141289 -6.5141260 -6.5119899 -6.5119861 -6.5116704 -6.5116673 -6.5045763 -6.5045748 -6.5045106 -6.5044932 -5.7618880 -5.7618872 -3.3041970 -3.3041968 -3.2771852 -3.2771843 -3.2564675 -3.2564673 -1.5135350 -1.5134445 -1.5099673 -1.5096604 -1.5066444 -1.5066295 -1.5063551 -1.5060591 -1.5032674 -1.5032175 -1.5028703 -1.5025844 -1.5023140 -1.5021644 -1.5016157 -1.5014506 -1.4991124 -1.4988778 -1.4967880 -1.4967763 -0.2192906 -0.1734593 -0.0419191 -0.0374112 0.2308666 0.2412972 0.3799431 0.4261890 0.4382752 0.4700207 0.4742902 0.4823120 0.4897640 0.5030865 0.5259571 0.5268219 0.5531454 0.5701622 0.6696277 0.7161059 0.7260167 0.7503404 0.8112328 0.8181342 0.8326400 0.8842603 1.0426755 1.0974684 1.1067882 1.1109271 1.1356036 1.1677606 1.2293355 1.3546330 1.4175222 1.4441202 1.4995021 1.5484650 1.5832641 1.5926613 1.6161406 1.6347303 1.6386909 1.6714179 1.6961020 1.6969419 1.7617385 1.7762864 1.7937609 1.8040061 1.8528367 1.9098809 1.9149103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.24444 2772 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141503 -6.5141410 -6.5141344 -6.5141252 -6.5119895 -6.5119847 -6.5116711 -6.5116665 -6.5045761 -6.5045757 -6.5045070 -6.5044906 -5.7618832 -5.7618825 -3.3042806 -3.3042799 -3.2771774 -3.2771764 -3.2564604 -3.2564604 -1.5130768 -1.5130302 -1.5101484 -1.5099139 -1.5066490 -1.5062964 -1.5058622 -1.5057692 -1.5033990 -1.5033287 -1.5029301 -1.5026900 -1.5023847 -1.5022531 -1.5014157 -1.5012609 -1.4990641 -1.4988426 -1.4968020 -1.4967895 -0.2089183 -0.1637773 -0.0330852 -0.0285577 0.2410683 0.2503476 0.3787503 0.4157539 0.4188466 0.4571904 0.4692837 0.4773253 0.4893202 0.5031965 0.5226104 0.5230885 0.5550477 0.5652856 0.6679366 0.7060433 0.7158443 0.7278240 0.8153168 0.8186245 0.8260353 0.8803634 1.0462775 1.0922966 1.0980899 1.1165596 1.1405299 1.1612643 1.2135755 1.3238729 1.3973291 1.4189564 1.5010000 1.5248665 1.5844405 1.6110559 1.6196716 1.6219449 1.6388709 1.6501246 1.6900152 1.6940090 1.7674934 1.7757253 1.8245783 1.8369487 1.8702238 1.9508875 1.9589095 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)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.26667 2773 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141517 -6.5141453 -6.5141439 -6.5119910 -6.5119875 -6.5116714 -6.5116683 -6.5045794 -6.5045786 -6.5045039 -6.5044894 -5.7618786 -5.7618778 -3.3043661 -3.3043653 -3.2771702 -3.2771686 -3.2564539 -3.2564534 -1.5127232 -1.5126740 -1.5104149 -1.5102033 -1.5068397 -1.5064788 -1.5052823 -1.5052040 -1.5035412 -1.5035085 -1.5031469 -1.5029161 -1.5023937 -1.5023414 -1.5011915 -1.5010679 -1.4990260 -1.4988170 -1.4968539 -1.4968182 -0.1976904 -0.1533779 -0.0236880 -0.0192094 0.2519616 0.2596001 0.3750527 0.3936340 0.4093972 0.4430015 0.4627624 0.4711013 0.4897076 0.5036922 0.5176902 0.5195815 0.5568749 0.5603087 0.6684050 0.6895219 0.7090073 0.7177317 0.8101860 0.8193241 0.8279625 0.8768121 1.0492263 1.0859282 1.0945507 1.1236808 1.1418680 1.1496964 1.2130108 1.2944550 1.3745480 1.3932752 1.4803170 1.4990487 1.5658739 1.6017582 1.6126677 1.6342051 1.6398263 1.6433917 1.6877959 1.7200200 1.7739261 1.7775589 1.8587617 1.8656481 1.9006369 1.9954672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.28889 2774 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141798 -6.5141636 -6.5141532 -6.5141513 -6.5119866 -6.5119866 -6.5116705 -6.5116677 -6.5045810 -6.5045770 -6.5044993 -6.5044869 -5.7618738 -5.7618731 -3.3044505 -3.3044491 -3.2771624 -3.2771618 -3.2564469 -3.2564469 -1.5123878 -1.5123124 -1.5106377 -1.5103875 -1.5070166 -1.5066442 -1.5046579 -1.5046573 -1.5036853 -1.5036595 -1.5032756 -1.5030834 -1.5023508 -1.5022981 -1.5009535 -1.5008137 -1.4989724 -1.4987962 -1.4968736 -1.4967918 -0.1856656 -0.1423551 -0.0138586 -0.0095349 0.2633468 0.2685895 0.3618676 0.3797808 0.3973539 0.4292287 0.4550720 0.4636945 0.4905487 0.5042596 0.5121850 0.5155307 0.5554123 0.5583800 0.6702648 0.6770906 0.6942873 0.7201245 0.7997195 0.8201116 0.8350334 0.8742123 1.0518937 1.0813467 1.0945351 1.1184641 1.1307010 1.1606534 1.2198229 1.2674119 1.3517984 1.3679396 1.4536137 1.4727587 1.5387587 1.5809224 1.5874476 1.6196379 1.6445373 1.6596707 1.7128657 1.7615114 1.7817413 1.7818106 1.8710104 1.9101576 1.9398214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.31111 2775 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141910 -6.5141859 -6.5141599 -6.5141583 -6.5119860 -6.5119804 -6.5116715 -6.5116689 -6.5045815 -6.5045781 -6.5044925 -6.5044828 -5.7618692 -5.7618685 -3.3045311 -3.3045307 -3.2771544 -3.2771540 -3.2564402 -3.2564401 -1.5120962 -1.5119977 -1.5108442 -1.5105411 -1.5072005 -1.5069101 -1.5042267 -1.5040945 -1.5038495 -1.5036790 -1.5033545 -1.5033094 -1.5022770 -1.5022696 -1.5007262 -1.5005864 -1.4989170 -1.4987502 -1.4968971 -1.4967694 -0.1729201 -0.1308373 -0.0037769 0.0002326 0.2747341 0.2764785 0.3412321 0.3729936 0.3838801 0.4159981 0.4467425 0.4555528 0.4915508 0.5041021 0.5068545 0.5111241 0.5508561 0.5593378 0.6686192 0.6723247 0.6842177 0.7215646 0.7886066 0.8216775 0.8432664 0.8727036 1.0548359 1.0788179 1.0872294 1.1057071 1.1360831 1.1726038 1.2291507 1.2443115 1.3305197 1.3436387 1.4256605 1.4466564 1.5109030 1.5567739 1.5595767 1.5983289 1.6519755 1.6689741 1.7479671 1.7858250 1.7931871 1.8114319 1.8820115 1.9551541 1.9734235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.33333 2776 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141944 -6.5141665 -6.5141632 -6.5119848 -6.5119797 -6.5116695 -6.5116688 -6.5045837 -6.5045764 -6.5044907 -6.5044803 -5.7618648 -5.7618641 -3.3046071 -3.3046065 -3.2771471 -3.2771469 -3.2564340 -3.2564337 -1.5117977 -1.5117132 -1.5109970 -1.5107275 -1.5072645 -1.5070758 -1.5041988 -1.5040705 -1.5037874 -1.5034634 -1.5032407 -1.5032380 -1.5022306 -1.5022282 -1.5004602 -1.5003486 -1.4988877 -1.4987016 -1.4969014 -1.4967827 -0.1595575 -0.1190021 0.0063098 0.0097829 0.2818168 0.2843037 0.3230181 0.3654272 0.3719773 0.4019312 0.4386206 0.4475913 0.4924403 0.4994313 0.5054779 0.5066064 0.5468752 0.5595614 0.6634257 0.6712042 0.6812860 0.7210300 0.7783062 0.8251121 0.8521150 0.8717417 1.0574717 1.0677804 1.0776889 1.1101163 1.1375028 1.1850363 1.2278940 1.2391809 1.3119118 1.3210768 1.3978871 1.4212061 1.4836327 1.5308606 1.5327469 1.5749977 1.6604092 1.6784035 1.7652710 1.7932753 1.8257420 1.8560738 1.8961739 1.9866488 1.9982709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.35556 2777 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5142064 -6.5141770 -6.5141647 -6.5119827 -6.5119776 -6.5116698 -6.5116684 -6.5045835 -6.5045789 -6.5044876 -6.5044774 -5.7618610 -5.7618601 -3.3046788 -3.3046758 -3.2771406 -3.2771399 -3.2564285 -3.2564277 -1.5115285 -1.5114340 -1.5111131 -1.5108744 -1.5074259 -1.5072497 -1.5043038 -1.5041939 -1.5038687 -1.5036086 -1.5028330 -1.5027441 -1.5022492 -1.5021766 -1.5002077 -1.5000865 -1.4988383 -1.4987006 -1.4969210 -1.4966976 -0.1457171 -0.1070999 0.0160730 0.0187133 0.2827325 0.2846855 0.3164152 0.3556323 0.3650394 0.3859793 0.4315573 0.4406997 0.4928724 0.4932446 0.5022295 0.5049811 0.5436731 0.5589180 0.6606456 0.6675504 0.6836468 0.7183048 0.7700591 0.8311257 0.8613112 0.8702902 1.0456407 1.0643893 1.0766586 1.1179887 1.1328850 1.1971596 1.2212362 1.2484843 1.2975527 1.3011785 1.3709359 1.3967611 1.4574177 1.5032632 1.5085551 1.5513521 1.6695340 1.6887194 1.7691048 1.7991471 1.8712302 1.8866362 1.9254246 1.9824457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.37778 2778 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142133 -6.5142106 -6.5141824 -6.5141810 -6.5119781 -6.5119738 -6.5116707 -6.5116661 -6.5045851 -6.5045783 -6.5044836 -6.5044772 -5.7618573 -5.7618566 -3.3047416 -3.3047399 -3.2771342 -3.2771341 -3.2564234 -3.2564226 -1.5113412 -1.5113318 -1.5110318 -1.5110075 -1.5075015 -1.5074089 -1.5043840 -1.5043235 -1.5040169 -1.5038519 -1.5024202 -1.5023868 -1.5021566 -1.5020737 -1.4999566 -1.4998153 -1.4987632 -1.4987045 -1.4969022 -1.4967308 -0.1315942 -0.0954890 0.0250858 0.0265460 0.2741094 0.2786642 0.3235655 0.3441695 0.3642052 0.3687250 0.4260761 0.4351910 0.4866712 0.4919946 0.4986881 0.5040041 0.5413853 0.5573907 0.6595025 0.6648571 0.6864365 0.7139014 0.7651109 0.8396346 0.8672055 0.8705646 1.0298872 1.0686715 1.0735838 1.1240477 1.1273322 1.2072121 1.2247784 1.2544883 1.2852524 1.2901620 1.3452957 1.3736746 1.4326624 1.4762417 1.4858043 1.5281238 1.6790976 1.6998282 1.7688055 1.8032412 1.9018732 1.9186749 1.9650810 1.9795073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.40000 2779 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142184 -6.5142177 -6.5141877 -6.5141870 -6.5119777 -6.5119735 -6.5116707 -6.5116664 -6.5045852 -6.5045790 -6.5044814 -6.5044763 -5.7618542 -5.7618536 -3.3047965 -3.3047945 -3.2771292 -3.2771291 -3.2564190 -3.2564182 -1.5114050 -1.5113086 -1.5109716 -1.5109141 -1.5076108 -1.5075409 -1.5044760 -1.5044257 -1.5041557 -1.5040089 -1.5022328 -1.5021702 -1.5019463 -1.5018679 -1.4997026 -1.4996115 -1.4987230 -1.4986803 -1.4969103 -1.4967567 -0.1174596 -0.0846793 0.0328151 0.0328329 0.2634280 0.2717904 0.3253449 0.3407653 0.3488829 0.3701018 0.4221816 0.4309163 0.4796258 0.4884988 0.4971018 0.5026127 0.5400558 0.5551078 0.6593564 0.6633422 0.6883032 0.7087006 0.7644218 0.8496982 0.8618095 0.8794832 1.0181368 1.0660265 1.0730643 1.1158601 1.1378649 1.2135953 1.2351136 1.2550453 1.2751973 1.2916775 1.3216730 1.3524373 1.4097607 1.4502313 1.4649805 1.5058185 1.6889699 1.7115517 1.7663844 1.8045275 1.9138676 1.9644592 1.9654917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2610.295 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.42222 2780 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142245 -6.5141927 -6.5141922 -6.5119752 -6.5119708 -6.5116701 -6.5116663 -6.5045828 -6.5045794 -6.5044784 -6.5044754 -5.7618516 -5.7618512 -3.3048414 -3.3048407 -3.2771252 -3.2771247 -3.2564150 -3.2564144 -1.5114732 -1.5113788 -1.5108236 -1.5108014 -1.5077100 -1.5076569 -1.5045446 -1.5044656 -1.5042609 -1.5041424 -1.5021822 -1.5021345 -1.5016292 -1.5015926 -1.4994863 -1.4994476 -1.4986879 -1.4986625 -1.4968322 -1.4967808 -0.1036952 -0.0753866 0.0372497 0.0387822 0.2566722 0.2652320 0.3122667 0.3297749 0.3524093 0.3776016 0.4196061 0.4275938 0.4722618 0.4830312 0.4966998 0.5010599 0.5396165 0.5523393 0.6597561 0.6626045 0.6890714 0.7035003 0.7682145 0.8511652 0.8630548 0.8874965 1.0107406 1.0538773 1.0771129 1.1103726 1.1495951 1.2161940 1.2473083 1.2532496 1.2722167 1.2978963 1.3018866 1.3338157 1.3893427 1.4255826 1.4470694 1.4847744 1.6990649 1.7235718 1.7624410 1.8024293 1.9257051 1.9628473 1.9994118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4754.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.44444 2781 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142296 -6.5142286 -6.5141972 -6.5141965 -6.5119747 -6.5119737 -6.5116687 -6.5116677 -6.5045822 -6.5045805 -6.5044782 -6.5044748 -5.7618496 -5.7618493 -3.3048760 -3.3048756 -3.2771220 -3.2771219 -3.2564120 -3.2564117 -1.5115425 -1.5114900 -1.5107284 -1.5107062 -1.5077726 -1.5077324 -1.5045892 -1.5044770 -1.5043556 -1.5042535 -1.5021893 -1.5021624 -1.5013832 -1.5013638 -1.4993256 -1.4993067 -1.4986737 -1.4986505 -1.4968390 -1.4967930 -0.0908388 -0.0685407 0.0400083 0.0425485 0.2549623 0.2612853 0.2979839 0.3112322 0.3653865 0.3852720 0.4180785 0.4248581 0.4653692 0.4765442 0.4966068 0.4996005 0.5399278 0.5494214 0.6603797 0.6622897 0.6892483 0.6988356 0.7759181 0.8401566 0.8742080 0.8938103 1.0072300 1.0398752 1.0809731 1.1059478 1.1625566 1.2156987 1.2519452 1.2552893 1.2739918 1.2920312 1.3030112 1.3193837 1.3724436 1.4027499 1.4335791 1.4654548 1.7091001 1.7349632 1.7580056 1.7968645 1.9379841 1.9637647 1.9951273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.46667 2782 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142311 -6.5141991 -6.5141987 -6.5119735 -6.5119731 -6.5116676 -6.5116675 -6.5045807 -6.5045795 -6.5044767 -6.5044732 -5.7618482 -5.7618480 -3.3048996 -3.3048990 -3.2771196 -3.2771196 -3.2564100 -3.2564092 -1.5115775 -1.5115513 -1.5106429 -1.5106413 -1.5078108 -1.5077809 -1.5046144 -1.5044955 -1.5044011 -1.5043220 -1.5021542 -1.5021470 -1.5012084 -1.5012009 -1.4992193 -1.4992035 -1.4986237 -1.4986096 -1.4968385 -1.4968023 -0.0796308 -0.0651555 0.0417065 0.0441235 0.2583838 0.2611673 0.2848081 0.2940915 0.3774535 0.3907894 0.4174584 0.4222449 0.4606327 0.4696901 0.4966773 0.4984072 0.5408563 0.5466688 0.6610156 0.6621155 0.6895278 0.6950284 0.7865673 0.8269448 0.8847299 0.8973971 1.0070237 1.0268345 1.0851425 1.1010389 1.1765635 1.2123359 1.2507533 1.2514748 1.2817536 1.2955571 1.3018822 1.3122474 1.3611277 1.3825626 1.4265089 1.4485612 1.7189539 1.7409301 1.7578387 1.7884143 1.9509902 1.9680048 1.9869192 1.9988872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.48889 2783 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142329 -6.5142006 -6.5141998 -6.5119736 -6.5119729 -6.5116677 -6.5116676 -6.5045811 -6.5045793 -6.5044757 -6.5044734 -5.7618475 -5.7618474 -3.3049114 -3.3049110 -3.2771185 -3.2771185 -3.2564091 -3.2564083 -1.5115945 -1.5115923 -1.5106131 -1.5106031 -1.5078281 -1.5078195 -1.5046158 -1.5045425 -1.5044106 -1.5043747 -1.5021517 -1.5021408 -1.5011224 -1.5011216 -1.4991659 -1.4991589 -1.4986126 -1.4986043 -1.4968335 -1.4968164 -0.0710100 -0.0659638 0.0430041 0.0440051 0.2650680 0.2660246 0.2742595 0.2792828 0.3869858 0.3918125 0.4178659 0.4196143 0.4599739 0.4635694 0.4969585 0.4975283 0.5423164 0.5442694 0.6615381 0.6618975 0.6904235 0.6922200 0.7992074 0.8129593 0.8928368 0.8972321 1.0100267 1.0166033 1.0900190 1.0955155 1.1909416 1.2039012 1.2477729 1.2487668 1.2910048 1.2971096 1.3024362 1.3082422 1.3586907 1.3667713 1.4272500 1.4352395 1.7282872 1.7364695 1.7667912 1.7779679 1.9644749 1.9749643 1.9770095 1.9851168 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)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.00000 2784 MATRIX SIZE 715 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140983 -6.5140855 -6.5140719 -6.5140652 -6.5119953 -6.5119892 -6.5116838 -6.5116801 -6.5045905 -6.5045839 -6.5045309 -6.5045002 -5.7619169 -5.7619154 -3.3036984 -3.3036961 -3.2772342 -3.2772336 -3.2565121 -3.2565110 -1.5163196 -1.5161296 -1.5102540 -1.5101700 -1.5085653 -1.5081947 -1.5055379 -1.5052527 -1.5037667 -1.5036619 -1.5023851 -1.5021331 -1.5020419 -1.5019847 -1.5012328 -1.5010803 -1.4993888 -1.4992284 -1.4967444 -1.4966297 -0.2694292 -0.2210303 -0.0901761 -0.0813770 0.1809671 0.1964747 0.3734913 0.4540456 0.4913625 0.4987204 0.5024191 0.5044118 0.5045638 0.5092804 0.5248247 0.5282027 0.5566811 0.5652291 0.7664863 0.7837769 0.8337157 0.8487086 0.8892390 0.9005831 0.9858210 0.9980173 1.0047916 1.0557496 1.0815649 1.1375019 1.1600303 1.1879080 1.3157242 1.3573436 1.4000915 1.4180818 1.4380575 1.4647799 1.5300567 1.6003451 1.6007695 1.6185596 1.6686885 1.7063277 1.7212907 1.7575867 1.7949349 1.8205495 1.8554091 1.8794840 1.9035302 1.9543724 1.9578266 1.9593628 1.9784667 1.9870741 1.9922909 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= 0.41667 0.04545 0.02222 2785 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140861 -6.5140729 -6.5140660 -6.5119951 -6.5119889 -6.5116847 -6.5116801 -6.5045895 -6.5045840 -6.5045310 -6.5045013 -5.7619166 -5.7619150 -3.3037045 -3.3037022 -3.2772337 -3.2772331 -3.2565115 -3.2565108 -1.5162836 -1.5160940 -1.5102178 -1.5101384 -1.5085717 -1.5081969 -1.5055587 -1.5052699 -1.5037555 -1.5036434 -1.5024018 -1.5021579 -1.5020480 -1.5019985 -1.5012380 -1.5011189 -1.4993855 -1.4992194 -1.4967523 -1.4966275 -0.2689153 -0.2205395 -0.0897088 -0.0809134 0.1814915 0.1969786 0.3736458 0.4538596 0.4906726 0.4985592 0.5022061 0.5043071 0.5048602 0.5088133 0.5251097 0.5286725 0.5566105 0.5657976 0.7663324 0.7836239 0.8291323 0.8486853 0.8876889 0.8955338 0.9806886 0.9985436 0.9994758 1.0565561 1.0822471 1.1386536 1.1663426 1.1948783 1.3162935 1.3457570 1.3990822 1.4052804 1.4548901 1.4838003 1.5297999 1.5718000 1.6097642 1.6362746 1.6717433 1.6862500 1.7322405 1.7581697 1.7917259 1.8044483 1.8638880 1.8771005 1.9061514 1.9389940 1.9429808 1.9608296 1.9818246 1.9971133 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 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)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.04444 2786 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140850 -6.5140748 -6.5140661 -6.5119953 -6.5119912 -6.5116829 -6.5116800 -6.5045885 -6.5045849 -6.5045312 -6.5045007 -5.7619155 -5.7619140 -3.3037216 -3.3037191 -3.2772321 -3.2772308 -3.2565100 -3.2565093 -1.5161417 -1.5159778 -1.5101105 -1.5099828 -1.5086264 -1.5082727 -1.5055682 -1.5052751 -1.5037143 -1.5035995 -1.5023871 -1.5021514 -1.5020577 -1.5020144 -1.5012872 -1.5011960 -1.4993673 -1.4992097 -1.4967969 -1.4966325 -0.2673744 -0.2190681 -0.0883085 -0.0795252 0.1830623 0.1984877 0.3741005 0.4532768 0.4890157 0.4975480 0.5021807 0.5036825 0.5055573 0.5077212 0.5258698 0.5298861 0.5563546 0.5674383 0.7654964 0.7828281 0.8174216 0.8485287 0.8745618 0.8911354 0.9665660 0.9817013 1.0027083 1.0586928 1.0841016 1.1410222 1.1846592 1.2142203 1.3110167 1.3186134 1.3952700 1.4086022 1.4804156 1.5164982 1.5271539 1.5514840 1.6106429 1.6498093 1.6564828 1.6885161 1.7315409 1.7595012 1.7728736 1.7977226 1.8437626 1.8845150 1.9055844 1.9154424 1.9405605 1.9576526 1.9791003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.06667 2787 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140881 -6.5140801 -6.5140733 -6.5119928 -6.5119892 -6.5116822 -6.5116760 -6.5045852 -6.5045838 -6.5045291 -6.5044988 -5.7619139 -5.7619123 -3.3037504 -3.3037483 -3.2772293 -3.2772268 -3.2565073 -3.2565065 -1.5159693 -1.5158085 -1.5099176 -1.5098212 -1.5087276 -1.5083606 -1.5055825 -1.5053332 -1.5036624 -1.5035297 -1.5023564 -1.5021184 -1.5020649 -1.5020172 -1.5013484 -1.5012634 -1.4993397 -1.4991885 -1.4967829 -1.4966059 -0.2648088 -0.2166196 -0.0859791 -0.0772162 0.1856747 0.2009933 0.3748222 0.4522175 0.4869905 0.4958061 0.5014217 0.5032114 0.5056241 0.5069940 0.5269623 0.5314006 0.5557976 0.5699296 0.7620024 0.7802556 0.8044502 0.8476486 0.8524801 0.8894085 0.9464099 0.9575820 1.0065321 1.0616948 1.0868306 1.1438748 1.2119581 1.2417058 1.2865589 1.2942582 1.4053322 1.4215883 1.4842658 1.5268247 1.5474487 1.5637010 1.6091325 1.6246437 1.6571419 1.6990898 1.7252179 1.7483885 1.7651989 1.7956181 1.8218060 1.8592601 1.8864142 1.9194503 1.9420156 1.9607082 1.9703005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.08889 2788 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140947 -6.5140847 -6.5140837 -6.5119944 -6.5119905 -6.5116817 -6.5116754 -6.5045854 -6.5045844 -6.5045279 -6.5044987 -5.7619117 -5.7619101 -3.3037905 -3.3037882 -3.2772255 -3.2772233 -3.2565040 -3.2565033 -1.5157529 -1.5155573 -1.5096706 -1.5095999 -1.5088459 -1.5085100 -1.5056105 -1.5054204 -1.5035913 -1.5034519 -1.5023412 -1.5021786 -1.5021571 -1.5020330 -1.5014506 -1.5013766 -1.4993190 -1.4991730 -1.4968076 -1.4966145 -0.2612231 -0.2132005 -0.0827295 -0.0739953 0.1893195 0.2044802 0.3757543 0.4505754 0.4849419 0.4938987 0.4995255 0.5021435 0.5049570 0.5071389 0.5282635 0.5328124 0.5547971 0.5728746 0.7508606 0.7763635 0.7968909 0.8271868 0.8477765 0.8857021 0.9241206 0.9294249 1.0104526 1.0653196 1.0902553 1.1471908 1.2395613 1.2499631 1.2715677 1.2843278 1.4164796 1.4275867 1.4864179 1.5303516 1.5753952 1.5849990 1.5985283 1.6195474 1.6570544 1.6819198 1.7255997 1.7380555 1.7656597 1.7904042 1.8043413 1.8333428 1.8622329 1.9075783 1.9306867 1.9624675 1.9840562 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.11111 2789 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5141014 -6.5140917 -6.5140903 -6.5119945 -6.5119891 -6.5116810 -6.5116755 -6.5045844 -6.5045837 -6.5045280 -6.5044989 -5.7619089 -5.7619073 -3.3038403 -3.3038380 -3.2772209 -3.2772182 -3.2564998 -3.2564993 -1.5154753 -1.5152929 -1.5093425 -1.5092974 -1.5088978 -1.5086288 -1.5057170 -1.5055337 -1.5035181 -1.5033650 -1.5023518 -1.5022950 -1.5022210 -1.5019904 -1.5015779 -1.5015197 -1.4992953 -1.4991501 -1.4968251 -1.4966531 -0.2566234 -0.2088198 -0.0785703 -0.0698756 0.1939836 0.2089262 0.3768220 0.4482600 0.4830705 0.4920930 0.4967919 0.5000661 0.5039207 0.5071479 0.5295755 0.5338536 0.5533112 0.5757117 0.7324976 0.7721736 0.7913552 0.8080591 0.8463383 0.8749959 0.8980654 0.9081040 1.0145015 1.0695354 1.0942305 1.1508303 1.2197688 1.2321044 1.2934597 1.3188312 1.3905235 1.4493126 1.5064195 1.5294863 1.5643980 1.5938982 1.6245395 1.6292258 1.6498185 1.6772314 1.7050112 1.7421454 1.7516463 1.7874597 1.7986541 1.8094451 1.8444605 1.8872117 1.9078081 1.9670099 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.13333 2790 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141077 -6.5140977 -6.5140942 -6.5119940 -6.5119877 -6.5116798 -6.5116735 -6.5045837 -6.5045818 -6.5045244 -6.5044974 -5.7619055 -5.7619040 -3.3038991 -3.3038963 -3.2772149 -3.2772129 -3.2564946 -3.2564942 -1.5151025 -1.5149536 -1.5092525 -1.5090594 -1.5086533 -1.5086398 -1.5058395 -1.5055969 -1.5034177 -1.5032693 -1.5024208 -1.5024012 -1.5021563 -1.5019186 -1.5016947 -1.5016449 -1.4992758 -1.4991048 -1.4968113 -1.4966632 -0.2510182 -0.2034903 -0.0735179 -0.0648751 0.1996499 0.2143004 0.3779286 0.4452354 0.4814505 0.4903422 0.4929346 0.4973089 0.5017074 0.5067891 0.5305547 0.5343086 0.5515745 0.5777480 0.7130445 0.7608522 0.7835745 0.8023708 0.8427609 0.8564224 0.8672988 0.9004828 1.0187930 1.0743551 1.0984635 1.1541365 1.1920573 1.2076469 1.3342288 1.3491786 1.3660985 1.4581984 1.5131303 1.5306758 1.5672115 1.5974523 1.6160538 1.6434713 1.6609289 1.6865146 1.6936313 1.7290717 1.7415606 1.7878388 1.7906043 1.7945369 1.8327132 1.8705587 1.8828162 1.9763726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.15556 2791 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141115 -6.5141069 -6.5140985 -6.5119950 -6.5119881 -6.5116775 -6.5116724 -6.5045824 -6.5045806 -6.5045221 -6.5044981 -5.7619017 -5.7619003 -3.3039651 -3.3039625 -3.2772082 -3.2772069 -3.2564890 -3.2564880 -1.5147304 -1.5145895 -1.5093823 -1.5091192 -1.5082865 -1.5082052 -1.5059643 -1.5056859 -1.5033298 -1.5031773 -1.5025218 -1.5025080 -1.5020865 -1.5019021 -1.5017840 -1.5017757 -1.4992347 -1.4990654 -1.4968191 -1.4967090 -0.2444193 -0.1972295 -0.0675946 -0.0590193 0.2062943 0.2205598 0.3789558 0.4415054 0.4799851 0.4860288 0.4890248 0.4938054 0.4984271 0.5059851 0.5307535 0.5339676 0.5502662 0.5782716 0.6960718 0.7438029 0.7776348 0.8015238 0.8290365 0.8378661 0.8462852 0.8968846 1.0234056 1.0797806 1.1021681 1.1543877 1.1677881 1.1876850 1.3215513 1.3778074 1.3957501 1.4454721 1.4996345 1.5415983 1.5846017 1.5941491 1.6042821 1.6558780 1.6657125 1.6714209 1.7097741 1.7147775 1.7386136 1.7816712 1.7871527 1.8004595 1.8195947 1.8580040 1.8657424 1.9912153 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)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.17778 2792 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141260 -6.5141169 -6.5141157 -6.5141070 -6.5119940 -6.5119880 -6.5116741 -6.5116705 -6.5045798 -6.5045791 -6.5045194 -6.5044975 -5.7618974 -5.7618962 -3.3040376 -3.3040359 -3.2772009 -3.2771994 -3.2564826 -3.2564815 -1.5143086 -1.5142152 -1.5095794 -1.5092800 -1.5077739 -1.5077282 -1.5061140 -1.5058170 -1.5032485 -1.5031305 -1.5026598 -1.5026067 -1.5020568 -1.5020022 -1.5018899 -1.5017062 -1.4991978 -1.4990126 -1.4967893 -1.4967542 -0.2368419 -0.1900597 -0.0608306 -0.0523431 0.2138864 0.2276445 0.3797603 0.4370907 0.4749007 0.4787688 0.4860247 0.4897700 0.4951264 0.5047885 0.5299421 0.5326308 0.5500764 0.5768340 0.6831387 0.7292533 0.7657082 0.7988755 0.8062336 0.8237317 0.8413137 0.8938690 1.0283589 1.0857454 1.1032476 1.1452802 1.1497504 1.1802036 1.2886086 1.4107762 1.4198993 1.4306340 1.4878673 1.5439956 1.5850162 1.5905315 1.6070198 1.6564276 1.6612367 1.6748292 1.6972042 1.7171110 1.7396360 1.7732576 1.7938122 1.8139106 1.8183032 1.8465137 1.8692263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.20000 2793 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141344 -6.5141259 -6.5141223 -6.5141154 -6.5119926 -6.5119868 -6.5116713 -6.5116702 -6.5045790 -6.5045763 -6.5045147 -6.5044951 -5.7618929 -5.7618918 -3.3041157 -3.3041144 -3.2771931 -3.2771920 -3.2564751 -3.2564748 -1.5139128 -1.5138260 -1.5097590 -1.5094659 -1.5072098 -1.5071671 -1.5062455 -1.5059770 -1.5032116 -1.5031449 -1.5027800 -1.5026188 -1.5021851 -1.5021034 -1.5017914 -1.5015968 -1.4991548 -1.4989430 -1.4967845 -1.4967557 -0.2283061 -0.1820119 -0.0532660 -0.0448941 0.2223859 0.2354719 0.3801701 0.4319488 0.4589316 0.4763436 0.4804390 0.4861255 0.4922622 0.5035950 0.5282991 0.5301940 0.5510319 0.5736058 0.6745432 0.7197888 0.7463859 0.7752360 0.8035702 0.8217076 0.8360332 0.8904363 1.0335961 1.0916889 1.0988732 1.1292538 1.1431365 1.1813933 1.2575502 1.3855184 1.4224924 1.4663679 1.4746305 1.5509491 1.5745735 1.5881189 1.6029245 1.6442730 1.6537269 1.6896840 1.6922059 1.7145062 1.7389914 1.7740475 1.7952491 1.8087347 1.8345615 1.8760274 1.8829187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.22222 2794 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141346 -6.5141266 -6.5141227 -6.5119903 -6.5119857 -6.5116712 -6.5116678 -6.5045765 -6.5045751 -6.5045109 -6.5044933 -5.7618881 -5.7618872 -3.3041971 -3.3041964 -3.2771853 -3.2771843 -3.2564681 -3.2564674 -1.5135095 -1.5134327 -1.5099550 -1.5096549 -1.5066737 -1.5065710 -1.5063371 -1.5060886 -1.5032793 -1.5032047 -1.5028598 -1.5025991 -1.5023191 -1.5021808 -1.5016172 -1.5014497 -1.4991027 -1.4988886 -1.4967962 -1.4967705 -0.2188377 -0.1731252 -0.0449543 -0.0367369 0.2317383 0.2439209 0.3799544 0.4258308 0.4389519 0.4694593 0.4745507 0.4822942 0.4901561 0.5029601 0.5260004 0.5267966 0.5526752 0.5693118 0.6697675 0.7152756 0.7251530 0.7502006 0.8059782 0.8237337 0.8294923 0.8863815 1.0389534 1.0881845 1.0995913 1.1151986 1.1455608 1.1811627 1.2323167 1.3545154 1.4077491 1.4542752 1.4936197 1.5482464 1.5751898 1.5862684 1.6054718 1.6275455 1.6447153 1.6795280 1.6986119 1.7105148 1.7411350 1.7937728 1.7986300 1.8100123 1.8536780 1.9103875 1.9195808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.24444 2795 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141550 -6.5141407 -6.5141340 -6.5141290 -6.5119906 -6.5119862 -6.5116703 -6.5116674 -6.5045777 -6.5045747 -6.5045079 -6.5044914 -5.7618832 -5.7618825 -3.3042805 -3.3042803 -3.2771776 -3.2771770 -3.2564607 -3.2564605 -1.5130815 -1.5130496 -1.5101779 -1.5099500 -1.5066710 -1.5063179 -1.5058642 -1.5057747 -1.5034070 -1.5033378 -1.5029790 -1.5026433 -1.5024285 -1.5022604 -1.5014195 -1.5012558 -1.4990599 -1.4988589 -1.4968262 -1.4967739 -0.2084703 -0.1634517 -0.0359678 -0.0279602 0.2418623 0.2528095 0.3786980 0.4153214 0.4198200 0.4570534 0.4693950 0.4774066 0.4892724 0.5030033 0.5224627 0.5232087 0.5545570 0.5646416 0.6679633 0.7055322 0.7139598 0.7289284 0.8087754 0.8215823 0.8275480 0.8819959 1.0440944 1.0800673 1.0998843 1.1106889 1.1523606 1.1694278 1.2215651 1.3237609 1.3863030 1.4308467 1.4869253 1.5359786 1.5661888 1.5938187 1.6137401 1.6295844 1.6381311 1.6650135 1.6995593 1.7056646 1.7423450 1.8020596 1.8241327 1.8374041 1.8697067 1.9512332 1.9633527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.26667 2796 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141628 -6.5141509 -6.5141444 -6.5141395 -6.5119898 -6.5119849 -6.5116709 -6.5116670 -6.5045787 -6.5045755 -6.5045040 -6.5044892 -5.7618785 -5.7618777 -3.3043655 -3.3043653 -3.2771698 -3.2771691 -3.2564537 -3.2564535 -1.5127231 -1.5126429 -1.5103848 -1.5101705 -1.5068388 -1.5064582 -1.5052671 -1.5051884 -1.5035488 -1.5034871 -1.5031009 -1.5028834 -1.5024098 -1.5023030 -1.5011921 -1.5010455 -1.4990088 -1.4988205 -1.4968413 -1.4967908 -0.1972478 -0.1530623 -0.0264046 -0.0186853 0.2526240 0.2618467 0.3750404 0.3940035 0.4098019 0.4428364 0.4629290 0.4712226 0.4894379 0.5034747 0.5175634 0.5196249 0.5563104 0.5599731 0.6682326 0.6895215 0.7064985 0.7196008 0.8078641 0.8162034 0.8320489 0.8779872 1.0485292 1.0750404 1.0936379 1.1163759 1.1469629 1.1615257 1.2243857 1.2943725 1.3631425 1.4059728 1.4638446 1.5111840 1.5478869 1.5919547 1.6061126 1.6289957 1.6520466 1.6648280 1.6953450 1.7239862 1.7460703 1.8056210 1.8591936 1.8644004 1.8985487 1.9947314 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 91 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 1140.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.28889 2797 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141801 -6.5141693 -6.5141552 -6.5141521 -6.5119884 -6.5119868 -6.5116719 -6.5116686 -6.5045822 -6.5045773 -6.5045008 -6.5044878 -5.7618739 -5.7618731 -3.3044509 -3.3044493 -3.2771625 -3.2771614 -3.2564477 -3.2564468 -1.5123991 -1.5123249 -1.5106626 -1.5103904 -1.5070327 -1.5066957 -1.5046734 -1.5046673 -1.5037504 -1.5036655 -1.5032793 -1.5031220 -1.5023751 -1.5022929 -1.5009666 -1.5008413 -1.4989857 -1.4987800 -1.4968780 -1.4968153 -0.1852300 -0.1420512 -0.0163981 -0.0090770 0.2637441 0.2705592 0.3625066 0.3796947 0.3980370 0.4287888 0.4552984 0.4638325 0.4901834 0.5040052 0.5120894 0.5154958 0.5550649 0.5580979 0.6693936 0.6779735 0.6932598 0.7207989 0.7989860 0.8174152 0.8375008 0.8751424 1.0519882 1.0734281 1.0896510 1.1157541 1.1303785 1.1713022 1.2320422 1.2675200 1.3403697 1.3811363 1.4371475 1.4840541 1.5226182 1.5704410 1.5990043 1.6135429 1.6502240 1.6799455 1.7127916 1.7519118 1.7658051 1.8086084 1.8719472 1.9079997 1.9373422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.04545 0.31111 2798 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141913 -6.5141860 -6.5141612 -6.5141588 -6.5119862 -6.5119837 -6.5116716 -6.5116684 -6.5045823 -6.5045786 -6.5044957 -6.5044826 -5.7618692 -5.7618685 -3.3045310 -3.3045307 -3.2771546 -3.2771536 -3.2564408 -3.2564401 -1.5120841 -1.5119993 -1.5108387 -1.5105733 -1.5071947 -1.5069245 -1.5042548 -1.5041223 -1.5038872 -1.5036874 -1.5033740 -1.5032715 -1.5023265 -1.5022547 -1.5007186 -1.5006063 -1.4989384 -1.4987480 -1.4968891 -1.4967771 -0.1724926 -0.1305468 -0.0061270 0.0006378 0.2743257 0.2783432 0.3425109 0.3726156 0.3849915 0.4152106 0.4470712 0.4557147 0.4911251 0.5037762 0.5068934 0.5110314 0.5508670 0.5589885 0.6672969 0.6735236 0.6840150 0.7220682 0.7884707 0.8201005 0.8438700 0.8737910 1.0549791 1.0736992 1.0838092 1.1012765 1.1333976 1.1813411 1.2379628 1.2480787 1.3192922 1.3572959 1.4098128 1.4568914 1.4964003 1.5440537 1.5760208 1.6087620 1.6369274 1.6924620 1.7385081 1.7745627 1.8071907 1.8155120 1.8828685 1.9524968 1.9716269 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)) : 0.160 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= 0.41667 0.04545 0.33333 2799 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141984 -6.5141948 -6.5141711 -6.5141632 -6.5119842 -6.5119787 -6.5116687 -6.5116681 -6.5045823 -6.5045771 -6.5044909 -6.5044795 -5.7618648 -5.7618641 -3.3046077 -3.3046061 -3.2771470 -3.2771466 -3.2564340 -3.2564336 -1.5118039 -1.5117049 -1.5109892 -1.5107084 -1.5072676 -1.5070658 -1.5042161 -1.5040600 -1.5037816 -1.5035274 -1.5032855 -1.5032200 -1.5022823 -1.5021934 -1.5004571 -1.5003384 -1.4988612 -1.4987160 -1.4969109 -1.4967322 -0.1591397 -0.1187271 0.0041602 0.0101558 0.2805147 0.2854664 0.3252507 0.3649378 0.3735468 0.4008785 0.4390620 0.4477807 0.4919017 0.4994270 0.5053931 0.5065006 0.5471183 0.5592591 0.6630051 0.6710378 0.6820075 0.7215800 0.7785036 0.8241890 0.8508729 0.8735410 1.0570435 1.0676668 1.0743566 1.1006744 1.1365615 1.1902159 1.2263898 1.2536985 1.3010719 1.3353655 1.3828327 1.4304020 1.4707752 1.5171040 1.5505553 1.5917157 1.6379011 1.7023055 1.7496804 1.8024142 1.8261935 1.8571628 1.8968752 1.9836945 1.9990838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.35556 2800 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5142035 -6.5141716 -6.5141625 -6.5119820 -6.5119773 -6.5116690 -6.5116677 -6.5045815 -6.5045767 -6.5044873 -6.5044760 -5.7618608 -5.7618601 -3.3046773 -3.3046759 -3.2771405 -3.2771399 -3.2564280 -3.2564272 -1.5115409 -1.5114286 -1.5111038 -1.5108558 -1.5074126 -1.5072384 -1.5042738 -1.5041665 -1.5038553 -1.5036061 -1.5027855 -1.5027343 -1.5022303 -1.5021462 -1.5001979 -1.5000733 -1.4988097 -1.4986703 -1.4969173 -1.4967357 -0.1453116 -0.1068426 0.0141289 0.0190882 0.2789737 0.2868205 0.3193222 0.3548804 0.3672374 0.3848346 0.4320933 0.4408957 0.4915162 0.4941946 0.5021183 0.5049372 0.5440513 0.5587073 0.6604899 0.6673445 0.6845055 0.7189741 0.7703727 0.8304901 0.8576455 0.8738440 1.0450595 1.0651857 1.0742722 1.1047387 1.1358819 1.1957940 1.2221701 1.2623773 1.2871993 1.3166762 1.3567583 1.4050172 1.4464948 1.4904537 1.5254945 1.5689006 1.6458376 1.7119004 1.7553463 1.8057543 1.8701416 1.8881837 1.9254957 1.9840259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.37778 2801 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142148 -6.5142093 -6.5141812 -6.5141767 -6.5119779 -6.5119746 -6.5116702 -6.5116669 -6.5045836 -6.5045777 -6.5044845 -6.5044763 -5.7618573 -5.7618566 -3.3047416 -3.3047395 -3.2771344 -3.2771342 -3.2564234 -3.2564224 -1.5113922 -1.5112598 -1.5110784 -1.5109624 -1.5075071 -1.5074256 -1.5043959 -1.5043155 -1.5040050 -1.5038173 -1.5024188 -1.5023615 -1.5021754 -1.5020521 -1.4999459 -1.4998183 -1.4987647 -1.4987045 -1.4968824 -1.4967207 -0.1312040 -0.0952521 0.0233300 0.0269842 0.2702528 0.2806820 0.3259755 0.3429616 0.3655359 0.3691237 0.4266499 0.4353785 0.4864638 0.4918778 0.4987172 0.5039932 0.5418086 0.5572984 0.6594550 0.6648010 0.6872910 0.7147267 0.7653652 0.8390964 0.8615561 0.8757208 1.0295976 1.0691884 1.0725852 1.1062545 1.1349488 1.1992800 1.2270917 1.2669508 1.2796418 1.3040791 1.3321118 1.3811981 1.4242576 1.4645585 1.5015307 1.5453455 1.6558658 1.7215366 1.7583314 1.8043039 1.9035081 1.9174189 1.9667216 1.9824333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.40000 2802 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142169 -6.5141876 -6.5141857 -6.5119769 -6.5119719 -6.5116698 -6.5116653 -6.5045835 -6.5045781 -6.5044815 -6.5044761 -5.7618542 -5.7618536 -3.3047962 -3.3047943 -3.2771291 -3.2771290 -3.2564188 -3.2564180 -1.5114087 -1.5112854 -1.5109884 -1.5108647 -1.5075982 -1.5075281 -1.5044763 -1.5044042 -1.5041423 -1.5040081 -1.5022453 -1.5021573 -1.5019346 -1.5018511 -1.4996840 -1.4996066 -1.4987171 -1.4986715 -1.4968680 -1.4967558 -0.1170883 -0.0844632 0.0311560 0.0334680 0.2603263 0.2728901 0.3251307 0.3412151 0.3481143 0.3732768 0.4227645 0.4310997 0.4797460 0.4882419 0.4972175 0.5026425 0.5404632 0.5551501 0.6593657 0.6634246 0.6891302 0.7096387 0.7645394 0.8491425 0.8595484 0.8810888 1.0179417 1.0651767 1.0743925 1.1037644 1.1397871 1.2027104 1.2342298 1.2674307 1.2753457 1.3014647 1.3098466 1.3596062 1.4050295 1.4398503 1.4792030 1.5222812 1.6669119 1.7310939 1.7586979 1.8014403 1.9158076 1.9593637 1.9753078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.42222 2803 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142237 -6.5141929 -6.5141910 -6.5119756 -6.5119715 -6.5116692 -6.5116657 -6.5045820 -6.5045784 -6.5044793 -6.5044748 -5.7618516 -5.7618512 -3.3048414 -3.3048402 -3.2771250 -3.2771246 -3.2564150 -3.2564140 -1.5114853 -1.5113803 -1.5108547 -1.5107597 -1.5076929 -1.5076457 -1.5045490 -1.5044514 -1.5042624 -1.5041382 -1.5021977 -1.5021002 -1.5016225 -1.5015846 -1.4994894 -1.4994345 -1.4986760 -1.4986440 -1.4968747 -1.4967693 -0.1033480 -0.0751896 0.0367446 0.0385822 0.2535606 0.2661351 0.3109444 0.3289086 0.3536569 0.3809731 0.4201823 0.4277786 0.4725832 0.4828532 0.4968048 0.5011190 0.5399726 0.5525119 0.6597816 0.6628166 0.6898459 0.7044769 0.7682037 0.8502170 0.8624337 0.8877467 1.0105296 1.0540045 1.0767124 1.1025677 1.1488675 1.2049165 1.2401495 1.2689513 1.2710151 1.2926661 1.3041303 1.3414398 1.3902297 1.4168298 1.4593652 1.5002735 1.6785770 1.7399439 1.7565569 1.7976982 1.9277425 1.9669425 1.9993166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.44444 2804 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142307 -6.5142294 -6.5141974 -6.5141956 -6.5119753 -6.5119726 -6.5116695 -6.5116672 -6.5045820 -6.5045793 -6.5044785 -6.5044746 -5.7618496 -5.7618494 -3.3048761 -3.3048756 -3.2771220 -3.2771215 -3.2564121 -3.2564114 -1.5115517 -1.5114800 -1.5107542 -1.5106740 -1.5077899 -1.5077400 -1.5045994 -1.5045164 -1.5043563 -1.5042497 -1.5021865 -1.5021146 -1.5013803 -1.5013604 -1.4993416 -1.4993053 -1.4986617 -1.4986289 -1.4968703 -1.4967910 -0.0905223 -0.0683555 0.0398835 0.0422746 0.2513193 0.2624683 0.2961897 0.3107329 0.3664099 0.3888671 0.4186365 0.4250793 0.4657866 0.4765000 0.4966992 0.4996710 0.5402174 0.5497108 0.6603832 0.6626250 0.6899689 0.6997852 0.7757916 0.8397276 0.8736267 0.8934863 1.0068528 1.0405779 1.0772241 1.1037432 1.1598113 1.2051301 1.2435142 1.2626178 1.2725055 1.2875209 1.3047126 1.3286546 1.3811147 1.3963940 1.4436393 1.4797759 1.6905805 1.7439752 1.7558432 1.7932846 1.9398458 1.9673931 1.9970485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2932.794 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.332 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.46667 2805 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142318 -6.5141996 -6.5141986 -6.5119742 -6.5119729 -6.5116680 -6.5116675 -6.5045817 -6.5045784 -6.5044772 -6.5044744 -5.7618482 -5.7618481 -3.3048994 -3.3048994 -3.2771198 -3.2771196 -3.2564099 -3.2564096 -1.5116059 -1.5115344 -1.5106741 -1.5106044 -1.5078189 -1.5077836 -1.5046027 -1.5045438 -1.5044028 -1.5043362 -1.5021826 -1.5021223 -1.5012105 -1.5011950 -1.4992186 -1.4992078 -1.4986401 -1.4985949 -1.4968350 -1.4968103 -0.0793509 -0.0649672 0.0416290 0.0440449 0.2535199 0.2632505 0.2826191 0.2940763 0.3779475 0.3949020 0.4179834 0.4225479 0.4610151 0.4697962 0.4967687 0.4984668 0.5410562 0.5470743 0.6609382 0.6626017 0.6902177 0.6959161 0.7862878 0.8268930 0.8840618 0.8968844 1.0061488 1.0281985 1.0768930 1.1053041 1.1717139 1.2024858 1.2431273 1.2550871 1.2761708 1.2883333 1.3041571 1.3222202 1.3763453 1.3804199 1.4348782 1.4614821 1.7025672 1.7381973 1.7619086 1.7883182 1.9523197 1.9695213 1.9900226 1.9975535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2749.495 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.332 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.04545 0.48889 2806 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142335 -6.5142008 -6.5142000 -6.5119740 -6.5119731 -6.5116681 -6.5116676 -6.5045817 -6.5045787 -6.5044768 -6.5044741 -5.7618475 -5.7618475 -3.3049114 -3.3049112 -3.2771187 -3.2771185 -3.2564090 -3.2564086 -1.5116287 -1.5115693 -1.5106381 -1.5105728 -1.5078365 -1.5078218 -1.5046066 -1.5045825 -1.5044187 -1.5043886 -1.5021776 -1.5021187 -1.5011257 -1.5011155 -1.4991669 -1.4991612 -1.4986213 -1.4985998 -1.4968300 -1.4968240 -0.0707719 -0.0657517 0.0427134 0.0442735 0.2587054 0.2690382 0.2718220 0.2799644 0.3858963 0.3975345 0.4183320 0.4200130 0.4601961 0.4638537 0.4970415 0.4975921 0.5422527 0.5449497 0.6612725 0.6626069 0.6910925 0.6930687 0.7983884 0.8135425 0.8919049 0.8968814 1.0074977 1.0196758 1.0765703 1.1061369 1.1839074 1.1951746 1.2416342 1.2521139 1.2794163 1.2858889 1.3076810 1.3188703 1.3716165 1.3734097 1.4353404 1.4469353 1.7132024 1.7296680 1.7680102 1.7836986 1.9646253 1.9717615 1.9812323 1.9885074 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)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.09091 0.00000 2807 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140968 -6.5140841 -6.5140721 -6.5140645 -6.5119966 -6.5119867 -6.5116859 -6.5116798 -6.5045919 -6.5045830 -6.5045305 -6.5045032 -5.7619169 -5.7619154 -3.3036988 -3.3036959 -3.2772344 -3.2772336 -3.2565120 -3.2565114 -1.5163135 -1.5161223 -1.5102671 -1.5101838 -1.5085417 -1.5081596 -1.5055430 -1.5052570 -1.5037861 -1.5036176 -1.5024468 -1.5021794 -1.5020199 -1.5019628 -1.5012108 -1.5011083 -1.4993631 -1.4992356 -1.4967678 -1.4966387 -0.2680175 -0.2199386 -0.0974498 -0.0818016 0.1847520 0.2048727 0.3741009 0.4528288 0.4918226 0.4975576 0.5016551 0.5047975 0.5054099 0.5104052 0.5224980 0.5280312 0.5552122 0.5622796 0.7585295 0.7858835 0.8352882 0.8378420 0.8939405 0.9018181 0.9813838 0.9873018 1.0035104 1.0478520 1.1061223 1.1480195 1.1701710 1.1894334 1.3143458 1.3528795 1.4043147 1.4232595 1.4445847 1.4729725 1.4982626 1.6018032 1.6092232 1.6198991 1.6546136 1.7063795 1.7187292 1.7893660 1.7984520 1.8140889 1.8546881 1.8794181 1.8942261 1.9404505 1.9478284 1.9502854 1.9631482 1.9640844 1.9973502 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)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.09091 0.02222 2808 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140985 -6.5140867 -6.5140736 -6.5140631 -6.5119971 -6.5119925 -6.5116857 -6.5116803 -6.5045924 -6.5045856 -6.5045320 -6.5045033 -5.7619166 -5.7619150 -3.3037048 -3.3037014 -3.2772339 -3.2772331 -3.2565118 -3.2565111 -1.5162592 -1.5160906 -1.5102078 -1.5101439 -1.5085930 -1.5082237 -1.5055558 -1.5052763 -1.5037716 -1.5036210 -1.5024506 -1.5021815 -1.5020422 -1.5019816 -1.5012588 -1.5011660 -1.4993640 -1.4992450 -1.4968152 -1.4966602 -0.2675042 -0.2194487 -0.0969738 -0.0813405 0.1852726 0.2053667 0.3742536 0.4526772 0.4906045 0.4982273 0.5009434 0.5048874 0.5056694 0.5098205 0.5229761 0.5284867 0.5551984 0.5627674 0.7585207 0.7856070 0.8305715 0.8379247 0.8917873 0.8973870 0.9759614 0.9887564 0.9973414 1.0485361 1.1071121 1.1522159 1.1737523 1.1960303 1.3158678 1.3445686 1.4002422 1.4100148 1.4613194 1.4906144 1.4985791 1.5745137 1.6184090 1.6347499 1.6579781 1.6884931 1.7256529 1.7889005 1.7978858 1.8037588 1.8587869 1.8744030 1.8898036 1.9326686 1.9412588 1.9525837 1.9606848 1.9843615 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 95 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 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.09091 0.04444 2809 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140985 -6.5140856 -6.5140774 -6.5140665 -6.5119963 -6.5119909 -6.5116840 -6.5116776 -6.5045894 -6.5045849 -6.5045307 -6.5045013 -5.7619155 -5.7619140 -3.3037218 -3.3037192 -3.2772322 -3.2772302 -3.2565102 -3.2565093 -1.5161485 -1.5159770 -1.5101226 -1.5099820 -1.5086448 -1.5082737 -1.5055555 -1.5052894 -1.5037390 -1.5035744 -1.5024257 -1.5021396 -1.5020414 -1.5020094 -1.5013061 -1.5012063 -1.4993419 -1.4992319 -1.4967989 -1.4966549 -0.2659647 -0.2179802 -0.0955469 -0.0799565 0.1868335 0.2068460 0.3747005 0.4521916 0.4881166 0.4979467 0.5007399 0.5041842 0.5067067 0.5084133 0.5241411 0.5296847 0.5550641 0.5642197 0.7583187 0.7841816 0.8187752 0.8378674 0.8765436 0.8951460 0.9614440 0.9805581 0.9919103 1.0503791 1.1094592 1.1592885 1.1877887 1.2148389 1.3134523 1.3216795 1.3962445 1.4072803 1.4859685 1.4975800 1.5207214 1.5549806 1.6181896 1.6387964 1.6613654 1.6816319 1.7192362 1.7865726 1.7899434 1.7976705 1.8371959 1.8647350 1.9003107 1.9107357 1.9408729 1.9540143 1.9745368 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 95 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.06667 2810 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5140898 -6.5140816 -6.5140739 -6.5119955 -6.5119903 -6.5116828 -6.5116774 -6.5045886 -6.5045837 -6.5045297 -6.5044997 -5.7619139 -5.7619124 -3.3037511 -3.3037480 -3.2772293 -3.2772275 -3.2565077 -3.2565066 -1.5159787 -1.5158306 -1.5099291 -1.5098285 -1.5087318 -1.5083937 -1.5056082 -1.5053462 -1.5036868 -1.5035200 -1.5023799 -1.5021325 -1.5020924 -1.5020203 -1.5013650 -1.5012813 -1.4993280 -1.4992134 -1.4968058 -1.4966360 -0.2634018 -0.2155367 -0.0931733 -0.0776551 0.1894283 0.2093006 0.3754066 0.4512761 0.4853581 0.4960218 0.5008598 0.5034227 0.5067519 0.5076936 0.5256450 0.5312020 0.5546132 0.5665119 0.7569494 0.7791413 0.8060049 0.8376240 0.8537165 0.8936224 0.9411602 0.9566652 0.9954929 1.0530150 1.1122985 1.1638599 1.2134709 1.2422597 1.2897125 1.3016899 1.4026397 1.4200907 1.4843239 1.5009610 1.5486520 1.5705941 1.6146654 1.6186919 1.6556342 1.6881514 1.7159788 1.7694730 1.7861379 1.7944695 1.8210831 1.8361138 1.8847527 1.9233285 1.9420544 1.9610080 1.9778457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.08889 2811 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5140915 -6.5140817 -6.5140796 -6.5119932 -6.5119902 -6.5116822 -6.5116744 -6.5045860 -6.5045830 -6.5045280 -6.5044995 -5.7619116 -5.7619101 -3.3037896 -3.3037881 -3.2772250 -3.2772233 -3.2565042 -3.2565031 -1.5157335 -1.5155326 -1.5096351 -1.5095454 -1.5088188 -1.5084495 -1.5056045 -1.5054167 -1.5036054 -1.5034266 -1.5023656 -1.5021564 -1.5021273 -1.5020468 -1.5014671 -1.5013620 -1.4992936 -1.4991799 -1.4968064 -1.4966396 -0.2598196 -0.2121244 -0.0898597 -0.0744448 0.1930473 0.2127149 0.3763159 0.4497973 0.4827319 0.4938700 0.4992893 0.5027002 0.5056226 0.5082539 0.5273114 0.5326278 0.5536798 0.5693070 0.7501006 0.7704939 0.7983580 0.8297491 0.8370168 0.8887920 0.9200444 0.9287865 0.9991966 1.0562606 1.1152055 1.1670235 1.2414470 1.2577153 1.2726864 1.2889239 1.4157851 1.4237787 1.4829617 1.5063391 1.5755186 1.5896515 1.5999749 1.6156460 1.6514958 1.6757089 1.7273499 1.7455457 1.7803649 1.7884715 1.8090731 1.8132355 1.8653566 1.9258991 1.9394105 1.9667321 1.9795074 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.09091 0.11111 2812 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5141012 -6.5140927 -6.5140900 -6.5119962 -6.5119920 -6.5116820 -6.5116747 -6.5045869 -6.5045834 -6.5045270 -6.5045002 -5.7619089 -5.7619074 -3.3038403 -3.3038382 -3.2772205 -3.2772189 -3.2565000 -3.2564992 -1.5154790 -1.5152811 -1.5093479 -1.5093161 -1.5089049 -1.5086490 -1.5057286 -1.5055314 -1.5035450 -1.5033522 -1.5023804 -1.5022798 -1.5021965 -1.5020285 -1.5015930 -1.5015177 -1.4992839 -1.4991570 -1.4968330 -1.4966681 -0.2552246 -0.2077528 -0.0856186 -0.0703383 0.1976755 0.2170624 0.3773486 0.4476230 0.4804482 0.4917288 0.4965978 0.5008820 0.5049504 0.5082632 0.5289580 0.5336536 0.5522016 0.5720613 0.7335458 0.7657062 0.7893166 0.8129450 0.8355348 0.8742294 0.8975075 0.9084255 1.0030732 1.0600654 1.1177476 1.1689563 1.2265660 1.2429899 1.2939687 1.3192127 1.3915087 1.4429065 1.4993130 1.5144915 1.5589663 1.5985048 1.6135944 1.6216266 1.6469815 1.6784713 1.7219094 1.7288524 1.7658503 1.7837093 1.7874298 1.8115378 1.8562319 1.9094564 1.9278907 1.9637205 1.9988671 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.13333 2813 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141078 -6.5140976 -6.5140936 -6.5119951 -6.5119889 -6.5116791 -6.5116721 -6.5045814 -6.5045808 -6.5045258 -6.5044989 -5.7619055 -5.7619040 -3.3038990 -3.3038962 -3.2772149 -3.2772129 -3.2564946 -3.2564937 -1.5150988 -1.5149502 -1.5092422 -1.5090637 -1.5086642 -1.5086453 -1.5058390 -1.5055915 -1.5034065 -1.5032509 -1.5024239 -1.5023961 -1.5021582 -1.5019657 -1.5017137 -1.5016402 -1.4992362 -1.4990746 -1.4968343 -1.4966717 -0.2496253 -0.2024347 -0.0804633 -0.0653537 0.2032936 0.2223096 0.3784052 0.4446805 0.4786149 0.4893074 0.4931105 0.4982570 0.5034424 0.5077235 0.5302582 0.5340771 0.5504250 0.5741027 0.7142850 0.7587567 0.7757494 0.8087697 0.8311650 0.8537542 0.8672004 0.9036016 1.0072598 1.0644353 1.1189128 1.1677246 1.2024767 1.2226430 1.3342576 1.3482727 1.3680296 1.4516463 1.5008972 1.5284609 1.5572245 1.5915745 1.6054719 1.6353143 1.6526449 1.6916512 1.7055071 1.7223240 1.7471808 1.7784015 1.7811929 1.8127715 1.8539031 1.8889298 1.9078800 1.9709619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.09091 0.15556 2814 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141121 -6.5141049 -6.5140985 -6.5119937 -6.5119875 -6.5116773 -6.5116714 -6.5045801 -6.5045796 -6.5045229 -6.5044975 -5.7619016 -5.7619003 -3.3039648 -3.3039625 -3.2772081 -3.2772067 -3.2564886 -3.2564880 -1.5147236 -1.5145818 -1.5093586 -1.5090947 -1.5082841 -1.5082085 -1.5059587 -1.5056964 -1.5033199 -1.5031586 -1.5025296 -1.5024967 -1.5020840 -1.5019357 -1.5018018 -1.5017681 -1.4992036 -1.4990337 -1.4968396 -1.4966745 -0.2430336 -0.1961875 -0.0744156 -0.0595163 0.2098733 0.2284069 0.3793597 0.4409664 0.4771440 0.4847555 0.4895201 0.4946977 0.5006769 0.5067007 0.5307292 0.5337256 0.5490299 0.5747395 0.6971862 0.7434166 0.7688468 0.8069430 0.8191214 0.8382858 0.8417655 0.9010926 1.0118544 1.0693399 1.1164545 1.1598307 1.1838138 1.2104850 1.3222734 1.3774697 1.3943972 1.4424683 1.4890761 1.5400198 1.5657698 1.5890642 1.5962187 1.6411425 1.6549924 1.6850218 1.7076113 1.7126538 1.7345108 1.7795053 1.7954161 1.8175665 1.8475359 1.8755179 1.8847522 1.9845611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.17778 2815 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141164 -6.5141143 -6.5141069 -6.5119933 -6.5119866 -6.5116761 -6.5116704 -6.5045803 -6.5045760 -6.5045197 -6.5044964 -5.7618974 -5.7618962 -3.3040374 -3.3040359 -3.2772012 -3.2772000 -3.2564819 -3.2564816 -1.5143255 -1.5142147 -1.5095594 -1.5092699 -1.5077707 -1.5077335 -1.5060939 -1.5058507 -1.5032453 -1.5031092 -1.5026545 -1.5025804 -1.5020289 -1.5019894 -1.5018766 -1.5017416 -1.4991732 -1.4989790 -1.4968331 -1.4967053 -0.2354649 -0.1890345 -0.0675035 -0.0528605 0.2173784 0.2352858 0.3800646 0.4365030 0.4746626 0.4762383 0.4861457 0.4902274 0.4975751 0.5051754 0.5300853 0.5324195 0.5487698 0.5735426 0.6840353 0.7286741 0.7595611 0.7945462 0.8072139 0.8213592 0.8370601 0.8985307 1.0169170 1.0746823 1.1079438 1.1458335 1.1735795 1.2078634 1.2901620 1.4091480 1.4125736 1.4304778 1.4864406 1.5389005 1.5632942 1.5766374 1.6072691 1.6347121 1.6679661 1.6719590 1.7008418 1.7108957 1.7299768 1.7915339 1.8070719 1.8359989 1.8404464 1.8643271 1.8756933 1.9976351 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)) : 0.050 7097.898 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= 0.41667 0.09091 0.20000 2816 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141345 -6.5141255 -6.5141213 -6.5141153 -6.5119914 -6.5119866 -6.5116754 -6.5116680 -6.5045797 -6.5045733 -6.5045170 -6.5044959 -5.7618928 -5.7618918 -3.3041155 -3.3041145 -3.2771934 -3.2771930 -3.2564753 -3.2564749 -1.5139384 -1.5138178 -1.5097478 -1.5094560 -1.5072080 -1.5071789 -1.5062430 -1.5059709 -1.5032259 -1.5031262 -1.5027719 -1.5026079 -1.5021864 -1.5021077 -1.5017841 -1.5016090 -1.4991308 -1.4989507 -1.4968414 -1.4967326 -0.2269394 -0.1810059 -0.0597649 -0.0454330 0.2257598 0.2428481 0.3803414 0.4312429 0.4599325 0.4737251 0.4811282 0.4860349 0.4944576 0.5035396 0.5285052 0.5300296 0.5496885 0.5706743 0.6751943 0.7185662 0.7426538 0.7725951 0.7991702 0.8207840 0.8339784 0.8951951 1.0224713 1.0800311 1.0952210 1.1299237 1.1724470 1.2078178 1.2612403 1.3847414 1.4091379 1.4627095 1.4857262 1.5378799 1.5568871 1.5714355 1.6012447 1.6256683 1.6568521 1.6849639 1.7032289 1.7167854 1.7314445 1.7876802 1.8210919 1.8323658 1.8454854 1.8832540 1.8903184 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.22222 2817 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141446 -6.5141360 -6.5141299 -6.5141260 -6.5119898 -6.5119870 -6.5116758 -6.5116685 -6.5045805 -6.5045740 -6.5045134 -6.5044958 -5.7618881 -5.7618873 -3.3041974 -3.3041972 -3.2771858 -3.2771856 -3.2564685 -3.2564683 -1.5135572 -1.5134374 -1.5099543 -1.5096567 -1.5067414 -1.5066064 -1.5063324 -1.5060881 -1.5033106 -1.5031960 -1.5028937 -1.5026314 -1.5023892 -1.5022312 -1.5016372 -1.5014769 -1.4990928 -1.4989042 -1.4968525 -1.4967675 -0.2174833 -0.1721418 -0.0512502 -0.0372969 0.2349462 0.2509504 0.3799547 0.4248373 0.4408708 0.4680111 0.4751352 0.4822190 0.4912948 0.5025627 0.5260505 0.5267948 0.5513019 0.5668394 0.6701555 0.7129269 0.7229476 0.7493809 0.7986978 0.8202519 0.8330330 0.8908959 1.0285138 1.0791768 1.0881889 1.1159813 1.1766629 1.1997510 1.2438096 1.3539859 1.3921678 1.4691262 1.4805049 1.5418787 1.5539740 1.5702416 1.5979335 1.6187178 1.6410180 1.6927278 1.7061193 1.7275019 1.7359393 1.7998150 1.8130883 1.8332716 1.8578883 1.9142574 1.9300431 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)) : 0.060 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= 0.41667 0.09091 0.24444 2818 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141563 -6.5141442 -6.5141361 -6.5141344 -6.5119907 -6.5119868 -6.5116721 -6.5116685 -6.5045784 -6.5045741 -6.5045091 -6.5044929 -5.7618833 -5.7618826 -3.3042813 -3.3042809 -3.2771779 -3.2771775 -3.2564613 -3.2564607 -1.5131270 -1.5130647 -1.5101730 -1.5099516 -1.5067135 -1.5063529 -1.5058981 -1.5058224 -1.5034463 -1.5033271 -1.5029687 -1.5026893 -1.5024791 -1.5022494 -1.5014323 -1.5012952 -1.4990353 -1.4988566 -1.4968504 -1.4967788 -0.2071305 -0.1624945 -0.0420269 -0.0285387 0.2448267 0.2593723 0.3785169 0.4144588 0.4222460 0.4566332 0.4697441 0.4776372 0.4891861 0.5024289 0.5221253 0.5234905 0.5531326 0.5627515 0.6680334 0.7038297 0.7102440 0.7305543 0.8007234 0.8160559 0.8353415 0.8859283 1.0349818 1.0688196 1.0909664 1.1072273 1.1776579 1.1835384 1.2431232 1.3233193 1.3705630 1.4480942 1.4653641 1.5310245 1.5533057 1.5677886 1.5935242 1.6320434 1.6469538 1.6877847 1.7046344 1.7278319 1.7391362 1.8204255 1.8307297 1.8397854 1.8698076 1.9542857 1.9733517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.26667 2819 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141647 -6.5141518 -6.5141429 -6.5141382 -6.5119895 -6.5119858 -6.5116711 -6.5116686 -6.5045789 -6.5045732 -6.5045070 -6.5044920 -5.7618784 -5.7618778 -3.3043657 -3.3043654 -3.2771701 -3.2771697 -3.2564543 -3.2564542 -1.5127232 -1.5126661 -1.5103689 -1.5101675 -1.5068369 -1.5064787 -1.5052733 -1.5051871 -1.5035943 -1.5035151 -1.5030710 -1.5028359 -1.5024666 -1.5022760 -1.5012015 -1.5010784 -1.4990127 -1.4988202 -1.4968583 -1.4967959 -0.1959256 -0.1521352 -0.0321882 -0.0192761 0.2552013 0.2677620 0.3749408 0.3950150 0.4110539 0.4423779 0.4634042 0.4716063 0.4886674 0.5027960 0.5171982 0.5197469 0.5547348 0.5588977 0.6677596 0.6893415 0.7020210 0.7222885 0.8018557 0.8112281 0.8389122 0.8811317 1.0417404 1.0608482 1.0889876 1.1074021 1.1512110 1.1916485 1.2493931 1.2941278 1.3480882 1.4238731 1.4409256 1.5054548 1.5354448 1.5701537 1.5799950 1.6560446 1.6639268 1.6824565 1.7062069 1.7291069 1.7410274 1.8316308 1.8578594 1.8638259 1.8930188 1.9952704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.28889 2820 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141672 -6.5141531 -6.5141486 -6.5119865 -6.5119821 -6.5116712 -6.5116679 -6.5045819 -6.5045743 -6.5044994 -6.5044862 -5.7618737 -5.7618730 -3.3044496 -3.3044490 -3.2771619 -3.2771615 -3.2564470 -3.2564467 -1.5123915 -1.5123179 -1.5106113 -1.5103155 -1.5070173 -1.5066792 -1.5046859 -1.5046396 -1.5037443 -1.5036599 -1.5032037 -1.5030543 -1.5023861 -1.5022496 -1.5009544 -1.5008637 -1.4989667 -1.4987674 -1.4968678 -1.4967536 -0.1839275 -0.1411590 -0.0218589 -0.0096708 0.2656291 0.2755675 0.3642662 0.3795360 0.4000173 0.4275879 0.4559795 0.4642841 0.4891355 0.5032413 0.5117914 0.5154267 0.5540767 0.5572540 0.6676499 0.6794550 0.6910756 0.7222032 0.7965259 0.8120024 0.8423826 0.8777267 1.0484594 1.0563590 1.0845072 1.1116440 1.1266221 1.2000713 1.2547806 1.2703374 1.3266691 1.3991557 1.4143791 1.4780565 1.5109089 1.5539746 1.5782077 1.6393928 1.6792754 1.6915041 1.7160435 1.7363475 1.7709852 1.8308020 1.8749481 1.9021942 1.9307485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.31111 2821 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141792 -6.5141600 -6.5141570 -6.5119858 -6.5119831 -6.5116693 -6.5116670 -6.5045806 -6.5045747 -6.5044966 -6.5044833 -5.7618692 -5.7618685 -3.3045310 -3.3045298 -3.2771545 -3.2771534 -3.2564405 -3.2564397 -1.5120729 -1.5119887 -1.5108056 -1.5105449 -1.5071548 -1.5068826 -1.5042566 -1.5041289 -1.5038753 -1.5036752 -1.5033230 -1.5032191 -1.5023408 -1.5022154 -1.5006961 -1.5005959 -1.4989061 -1.4987290 -1.4968867 -1.4967785 -0.1712149 -0.1296951 -0.0112104 0.0000570 0.2747523 0.2821642 0.3462349 0.3715571 0.3881823 0.4130098 0.4480191 0.4562242 0.4899431 0.5028247 0.5069350 0.5107798 0.5508735 0.5580021 0.6652352 0.6745362 0.6843207 0.7232060 0.7878214 0.8160410 0.8455198 0.8765670 1.0536587 1.0560430 1.0782506 1.1040463 1.1197371 1.2067657 1.2404297 1.2715046 1.3076853 1.3750827 1.3878714 1.4509320 1.4856697 1.5284020 1.5841212 1.6141323 1.6591147 1.7094725 1.7259488 1.7712205 1.8123058 1.8288170 1.8857633 1.9459624 1.9667800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.33333 2822 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141979 -6.5141948 -6.5141701 -6.5141620 -6.5119842 -6.5119815 -6.5116684 -6.5116675 -6.5045810 -6.5045753 -6.5044937 -6.5044805 -5.7618649 -5.7618641 -3.3046078 -3.3046059 -3.2771475 -3.2771462 -3.2564343 -3.2564334 -1.5118111 -1.5116906 -1.5109683 -1.5107145 -1.5072728 -1.5070919 -1.5042189 -1.5040782 -1.5038189 -1.5035713 -1.5032652 -1.5031700 -1.5023069 -1.5021708 -1.5004462 -1.5003429 -1.4988460 -1.4986849 -1.4969104 -1.4967757 -0.1578918 -0.1179222 -0.0004773 0.0096105 0.2785451 0.2874352 0.3314373 0.3634867 0.3781030 0.3979139 0.4403056 0.4483393 0.4905360 0.4990989 0.5052201 0.5061947 0.5477883 0.5584048 0.6620298 0.6703033 0.6842299 0.7229036 0.7789298 0.8214346 0.8487647 0.8773559 1.0549474 1.0583047 1.0679357 1.0963321 1.1231381 1.2044262 1.2306182 1.2801590 1.2925791 1.3523973 1.3626256 1.4250314 1.4612559 1.5023490 1.5811975 1.5971091 1.6372008 1.7189169 1.7348766 1.8114594 1.8253462 1.8602813 1.8990760 1.9797197 1.9976638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.35556 2823 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142060 -6.5142046 -6.5141726 -6.5141696 -6.5119812 -6.5119757 -6.5116678 -6.5116660 -6.5045790 -6.5045747 -6.5044885 -6.5044786 -5.7618608 -5.7618601 -3.3046779 -3.3046763 -3.2771401 -3.2771396 -3.2564281 -3.2564274 -1.5115799 -1.5114172 -1.5110662 -1.5108426 -1.5074062 -1.5072638 -1.5042925 -1.5041747 -1.5038569 -1.5037367 -1.5027917 -1.5027628 -1.5022349 -1.5021237 -1.5001690 -1.5000691 -1.4987878 -1.4986419 -1.4968730 -1.4967812 -0.1441011 -0.1060918 0.0100227 0.0186054 0.2741591 0.2877958 0.3271874 0.3527671 0.3732405 0.3816964 0.4335743 0.4414732 0.4898561 0.4945355 0.5018901 0.5047889 0.5451416 0.5581104 0.6600666 0.6667664 0.6869895 0.7206938 0.7712512 0.8284926 0.8521932 0.8790856 1.0435844 1.0602002 1.0677675 1.0950668 1.1248247 1.1934029 1.2334962 1.2812134 1.2883043 1.3317018 1.3404102 1.4013344 1.4386324 1.4767521 1.5584190 1.5929344 1.6233901 1.7261723 1.7432910 1.8091201 1.8681342 1.8925202 1.9258966 1.9894111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.37778 2824 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142090 -6.5141809 -6.5141760 -6.5119765 -6.5119745 -6.5116681 -6.5116652 -6.5045783 -6.5045736 -6.5044858 -6.5044752 -5.7618573 -5.7618566 -3.3047410 -3.3047396 -3.2771342 -3.2771335 -3.2564226 -3.2564217 -1.5114437 -1.5111865 -1.5111239 -1.5109056 -1.5075104 -1.5074362 -1.5043794 -1.5042825 -1.5040537 -1.5038190 -1.5024236 -1.5023673 -1.5021207 -1.5020200 -1.4999342 -1.4997823 -1.4987179 -1.4986304 -1.4968879 -1.4967589 -0.1300396 -0.0945608 0.0198667 0.0265822 0.2645021 0.2815534 0.3328148 0.3400358 0.3634165 0.3755636 0.4282611 0.4359437 0.4859497 0.4913479 0.4988520 0.5039531 0.5430812 0.5570455 0.6593201 0.6646346 0.6898282 0.7169209 0.7661522 0.8374078 0.8546994 0.8812049 1.0288295 1.0624424 1.0717896 1.0922909 1.1265637 1.1857679 1.2381481 1.2752199 1.2892099 1.3141899 1.3246248 1.3813430 1.4189250 1.4522879 1.5338734 1.5757124 1.6265439 1.7320416 1.7510848 1.7999231 1.9081276 1.9157133 1.9676951 1.9919662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.40000 2825 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142137 -6.5141846 -6.5141801 -6.5119752 -6.5119713 -6.5116681 -6.5116644 -6.5045791 -6.5045735 -6.5044816 -6.5044740 -5.7618541 -5.7618535 -3.3047956 -3.3047937 -3.2771292 -3.2771286 -3.2564178 -3.2564170 -1.5114280 -1.5112415 -1.5110070 -1.5108172 -1.5075957 -1.5075397 -1.5044590 -1.5043437 -1.5041287 -1.5039634 -1.5022461 -1.5020936 -1.5018847 -1.5018210 -1.4996743 -1.4995964 -1.4986667 -1.4986109 -1.4968817 -1.4967699 -0.1159819 -0.0838342 0.0285175 0.0330902 0.2545427 0.2732445 0.3229915 0.3427397 0.3480113 0.3814456 0.4244177 0.4316426 0.4800647 0.4874785 0.4975213 0.5027135 0.5417288 0.5552797 0.6593877 0.6636249 0.6916279 0.7122714 0.7649334 0.8473473 0.8546374 0.8841751 1.0174281 1.0600086 1.0778842 1.0854801 1.1321101 1.1828955 1.2421150 1.2684841 1.2820736 1.3018991 1.3170200 1.3670825 1.4038502 1.4300585 1.5102786 1.5535466 1.6364713 1.7355463 1.7579454 1.7909891 1.9206594 1.9581511 1.9867604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.42222 2826 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142251 -6.5142233 -6.5141925 -6.5141913 -6.5119759 -6.5119708 -6.5116692 -6.5116653 -6.5045814 -6.5045752 -6.5044809 -6.5044754 -5.7618516 -5.7618512 -3.3048412 -3.3048405 -3.2771249 -3.2771246 -3.2564145 -3.2564143 -1.5115169 -1.5113692 -1.5108699 -1.5107010 -1.5077132 -1.5076499 -1.5045509 -1.5044893 -1.5042613 -1.5041545 -1.5022088 -1.5020774 -1.5016074 -1.5015627 -1.4994846 -1.4994333 -1.4986605 -1.4986186 -1.4968733 -1.4967721 -0.1023155 -0.0746168 0.0353176 0.0379183 0.2474346 0.2662111 0.3070987 0.3262244 0.3584659 0.3895046 0.4218345 0.4283243 0.4734584 0.4823260 0.4971006 0.5012610 0.5411195 0.5530103 0.6598771 0.6633238 0.6922101 0.7073442 0.7681839 0.8475237 0.8606508 0.8882927 1.0100121 1.0524632 1.0736616 1.0895297 1.1409627 1.1824345 1.2442391 1.2563046 1.2777080 1.2913692 1.3129727 1.3585796 1.3940524 1.4133894 1.4883808 1.5311113 1.6484120 1.7348712 1.7632171 1.7850845 1.9323097 1.9768254 1.9985006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1056.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.44444 2827 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142286 -6.5141972 -6.5141956 -6.5119756 -6.5119720 -6.5116696 -6.5116668 -6.5045815 -6.5045762 -6.5044804 -6.5044751 -5.7618496 -5.7618494 -3.3048760 -3.3048758 -3.2771219 -3.2771215 -3.2564117 -3.2564116 -1.5115790 -1.5114687 -1.5107670 -1.5106217 -1.5078065 -1.5077439 -1.5046049 -1.5045568 -1.5043517 -1.5042649 -1.5021993 -1.5020823 -1.5013673 -1.5013428 -1.4993374 -1.4993033 -1.4986473 -1.4986083 -1.4968683 -1.4967935 -0.0895817 -0.0678162 0.0394961 0.0414676 0.2444812 0.2625074 0.2915190 0.3087146 0.3707146 0.3977006 0.4202751 0.4257308 0.4669557 0.4763528 0.4969740 0.4998509 0.5411934 0.5505446 0.6604933 0.6633957 0.6921844 0.7026590 0.7754158 0.8384367 0.8718679 0.8925483 1.0059888 1.0414884 1.0667967 1.0989728 1.1509477 1.1822102 1.2386535 1.2486940 1.2749100 1.2851535 1.3086416 1.3518375 1.3863793 1.4085820 1.4696169 1.5095840 1.6613283 1.7286331 1.7667807 1.7836410 1.9436852 1.9761251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2958.334 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.46667 2828 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142323 -6.5141998 -6.5141993 -6.5119752 -6.5119743 -6.5116680 -6.5116678 -6.5045821 -6.5045765 -6.5044803 -6.5044752 -5.7618482 -5.7618481 -3.3048996 -3.3048995 -3.2771198 -3.2771197 -3.2564100 -3.2564099 -1.5116396 -1.5115420 -1.5106926 -1.5105643 -1.5078323 -1.5077958 -1.5046266 -1.5045810 -1.5044191 -1.5043584 -1.5022071 -1.5020904 -1.5012087 -1.5011842 -1.4992278 -1.4992057 -1.4986340 -1.4985853 -1.4968706 -1.4968102 -0.0785208 -0.0644167 0.0413867 0.0438085 0.2457522 0.2632713 0.2775269 0.2927794 0.3815376 0.4042434 0.4195834 0.4234987 0.4621101 0.4700629 0.4970109 0.4986696 0.5418020 0.5482277 0.6610165 0.6635870 0.6923421 0.6986571 0.7854552 0.8266896 0.8820745 0.8953694 1.0043471 1.0309196 1.0621427 1.1076473 1.1602087 1.1805232 1.2303868 1.2459161 1.2653579 1.2920219 1.3041991 1.3407735 1.3861451 1.4096315 1.4577129 1.4896965 1.6746620 1.7182182 1.7691284 1.7847078 1.9546028 1.9737880 1.9961595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.09091 0.48889 2829 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142338 -6.5142007 -6.5142003 -6.5119745 -6.5119730 -6.5116682 -6.5116676 -6.5045822 -6.5045761 -6.5044794 -6.5044751 -5.7618475 -5.7618475 -3.3049114 -3.3049113 -3.2771187 -3.2771187 -3.2564090 -3.2564089 -1.5116617 -1.5115529 -1.5106514 -1.5105314 -1.5078438 -1.5078336 -1.5046293 -1.5046092 -1.5044393 -1.5044029 -1.5022012 -1.5020862 -1.5011254 -1.5010966 -1.4991664 -1.4991588 -1.4986202 -1.4985865 -1.4968330 -1.4968231 -0.0700681 -0.0651290 0.0421809 0.0447234 0.2497539 0.2662552 0.2695932 0.2794461 0.3885464 0.4077157 0.4198022 0.4213634 0.4608744 0.4645854 0.4972607 0.4978102 0.5426005 0.5465421 0.6613101 0.6637269 0.6931273 0.6957539 0.7962495 0.8149224 0.8893503 0.8956146 1.0040655 1.0243255 1.0597618 1.1131072 1.1671526 1.1770012 1.2281104 1.2412540 1.2608909 1.2940850 1.3106534 1.3257968 1.3939142 1.4051769 1.4581936 1.4730245 1.6869927 1.7068900 1.7703834 1.7858235 1.9640959 1.9707706 1.9889721 1.9990938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2776.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.00000 2830 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140990 -6.5140865 -6.5140742 -6.5140650 -6.5119996 -6.5119956 -6.5116858 -6.5116808 -6.5045908 -6.5045892 -6.5045338 -6.5045059 -5.7619169 -5.7619154 -3.3036990 -3.3036960 -3.2772346 -3.2772337 -3.2565127 -3.2565118 -1.5163045 -1.5161286 -1.5102688 -1.5102087 -1.5085917 -1.5082214 -1.5055453 -1.5052800 -1.5037750 -1.5036373 -1.5025019 -1.5022472 -1.5020084 -1.5019959 -1.5012507 -1.5012067 -1.4993697 -1.4992106 -1.4968853 -1.4966732 -0.2656767 -0.2181789 -0.1064307 -0.0848180 0.1919706 0.2170596 0.3750081 0.4509439 0.4921812 0.4963089 0.5003055 0.5053327 0.5068031 0.5116672 0.5186546 0.5275061 0.5524687 0.5586314 0.7497138 0.7805317 0.8312709 0.8378910 0.8934549 0.9038495 0.9747502 0.9799407 1.0009824 1.0452547 1.1338436 1.1518019 1.1864166 1.1979357 1.3131751 1.3468604 1.4112802 1.4314524 1.4532638 1.4690828 1.4853327 1.5880720 1.6034715 1.6139262 1.6695655 1.7106517 1.7147581 1.8034164 1.8044045 1.8171976 1.8515239 1.8736827 1.8859222 1.9183666 1.9342658 1.9391614 1.9511316 1.9524430 1.9932394 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.02222 2831 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140970 -6.5140822 -6.5140774 -6.5140641 -6.5119984 -6.5119895 -6.5116845 -6.5116768 -6.5045889 -6.5045856 -6.5045315 -6.5045030 -5.7619165 -5.7619150 -3.3037041 -3.3037016 -3.2772338 -3.2772318 -3.2565117 -3.2565108 -1.5162438 -1.5160756 -1.5102540 -1.5101555 -1.5085925 -1.5082165 -1.5055125 -1.5052751 -1.5037536 -1.5036009 -1.5024741 -1.5022095 -1.5019666 -1.5019460 -1.5012694 -1.5011875 -1.4993511 -1.4991965 -1.4968098 -1.4966645 -0.2651640 -0.2176905 -0.1059454 -0.0843537 0.1924846 0.2175404 0.3751585 0.4508354 0.4902002 0.4979190 0.4993880 0.5056339 0.5068174 0.5107886 0.5195400 0.5280104 0.5526023 0.5589276 0.7497875 0.7803854 0.8292397 0.8350858 0.8923013 0.8984966 0.9688727 0.9815508 0.9947961 1.0459012 1.1356764 1.1581325 1.1901220 1.2016359 1.3158176 1.3423025 1.4038102 1.4174965 1.4647874 1.4749132 1.5010530 1.5772768 1.5884701 1.6402578 1.6652180 1.6971186 1.7189859 1.7937614 1.8067453 1.8191521 1.8553989 1.8659537 1.8729547 1.9275004 1.9330935 1.9389841 1.9449374 1.9692111 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 96 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 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.04444 2832 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140988 -6.5140856 -6.5140798 -6.5140701 -6.5119982 -6.5119933 -6.5116840 -6.5116753 -6.5045880 -6.5045865 -6.5045311 -6.5045024 -5.7619155 -5.7619141 -3.3037221 -3.3037193 -3.2772317 -3.2772302 -3.2565104 -3.2565093 -1.5161499 -1.5159783 -1.5101255 -1.5100312 -1.5086530 -1.5083152 -1.5055450 -1.5053039 -1.5037220 -1.5035801 -1.5024711 -1.5021976 -1.5020204 -1.5019878 -1.5013264 -1.5012367 -1.4993441 -1.4991838 -1.4968082 -1.4966677 -0.2636272 -0.2162270 -0.1044911 -0.0829639 0.1940232 0.2189786 0.3755916 0.4504679 0.4868539 0.4972361 0.5003007 0.5049658 0.5075842 0.5090979 0.5214034 0.5293078 0.5528039 0.5599080 0.7499238 0.7795092 0.8181775 0.8334175 0.8787136 0.8948069 0.9537677 0.9780485 0.9845753 1.0475909 1.1392987 1.1735024 1.1982320 1.2169690 1.3177140 1.3256658 1.3987661 1.4062521 1.4686296 1.4942623 1.5259619 1.5613997 1.5888240 1.6434263 1.6657359 1.6909487 1.7107221 1.7823511 1.8044813 1.8184402 1.8359558 1.8457725 1.8897872 1.9088567 1.9375987 1.9437943 1.9634759 1.9935855 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 95 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)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.06667 2833 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140908 -6.5140826 -6.5140771 -6.5119975 -6.5119945 -6.5116839 -6.5116755 -6.5045878 -6.5045863 -6.5045312 -6.5045030 -5.7619139 -5.7619125 -3.3037513 -3.3037482 -3.2772290 -3.2772276 -3.2565081 -3.2565068 -1.5159804 -1.5158300 -1.5099554 -1.5098530 -1.5087354 -1.5084163 -1.5056099 -1.5053554 -1.5036733 -1.5035338 -1.5024610 -1.5021849 -1.5020920 -1.5020490 -1.5014064 -1.5013210 -1.4993310 -1.4991696 -1.4968149 -1.4967008 -0.2610687 -0.2137921 -0.1020714 -0.0806524 0.1965800 0.2213635 0.3762734 0.4497335 0.4833769 0.4948611 0.5014596 0.5039250 0.5067272 0.5091836 0.5235393 0.5309163 0.5527008 0.5616935 0.7497063 0.7757128 0.8032643 0.8327693 0.8562086 0.8933307 0.9331740 0.9542287 0.9879113 1.0499220 1.1425171 1.1853795 1.2170315 1.2432426 1.2967540 1.3119629 1.3992088 1.4175197 1.4696332 1.4907789 1.5518722 1.5782481 1.5894364 1.6165574 1.6600821 1.6963650 1.7096024 1.7670818 1.7921638 1.8107628 1.8196947 1.8288044 1.8864561 1.9183618 1.9402784 1.9541652 1.9824272 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 95 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)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.08889 2834 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140909 -6.5140836 -6.5140833 -6.5119984 -6.5119938 -6.5116826 -6.5116743 -6.5045872 -6.5045850 -6.5045292 -6.5045023 -5.7619116 -5.7619102 -3.3037900 -3.3037883 -3.2772252 -3.2772235 -3.2565044 -3.2565035 -1.5157387 -1.5155373 -1.5096715 -1.5095620 -1.5088359 -1.5085263 -1.5056281 -1.5054345 -1.5036004 -1.5034508 -1.5024482 -1.5021776 -1.5020980 -1.5020632 -1.5015072 -1.5014111 -1.4993061 -1.4991457 -1.4968179 -1.4967200 -0.2574926 -0.2103920 -0.0986930 -0.0774273 0.2001437 0.2246761 0.3771453 0.4484706 0.4801396 0.4924527 0.4998893 0.5034635 0.5057401 0.5099302 0.5257567 0.5323732 0.5520018 0.5641202 0.7470861 0.7654491 0.7934380 0.8272937 0.8367619 0.8873704 0.9135060 0.9263574 0.9912999 1.0526660 1.1446113 1.1893311 1.2450001 1.2683298 1.2747269 1.2981671 1.4133925 1.4182285 1.4728643 1.4901334 1.5728108 1.5872058 1.5900053 1.6073298 1.6454439 1.6929216 1.7191461 1.7495550 1.7774255 1.7886160 1.8100252 1.8239141 1.8771426 1.9332706 1.9410152 1.9698834 1.9827030 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) : 0.0 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 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.11111 2835 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140998 -6.5140921 -6.5140851 -6.5119954 -6.5119918 -6.5116815 -6.5116727 -6.5045845 -6.5045834 -6.5045275 -6.5045016 -5.7619088 -5.7619074 -3.3038401 -3.3038373 -3.2772204 -3.2772188 -3.2565002 -3.2564985 -1.5154682 -1.5152561 -1.5093339 -1.5093077 -1.5088755 -1.5086416 -1.5057228 -1.5055176 -1.5035139 -1.5033627 -1.5024390 -1.5022357 -1.5021544 -1.5020438 -1.5016090 -1.5014812 -1.4992620 -1.4991124 -1.4968205 -1.4966999 -0.2529056 -0.2060361 -0.0943650 -0.0733014 0.2046969 0.2288872 0.3781215 0.4464930 0.4773873 0.4900597 0.4970074 0.5015456 0.5060158 0.5100381 0.5279082 0.5333502 0.5506273 0.5666773 0.7348543 0.7576575 0.7854186 0.8102075 0.8330914 0.8695315 0.8957953 0.9054349 0.9948096 1.0557307 1.1447240 1.1888813 1.2393222 1.2590416 1.2949366 1.3202219 1.3929967 1.4315614 1.4868748 1.5047308 1.5534978 1.5862050 1.5903425 1.6217678 1.6437204 1.6911269 1.7159510 1.7366434 1.7636794 1.7785070 1.7928819 1.8263804 1.8760924 1.9306134 1.9395740 1.9659178 1.9913658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.13333 2836 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5141043 -6.5140971 -6.5140925 -6.5119961 -6.5119899 -6.5116789 -6.5116716 -6.5045831 -6.5045813 -6.5045245 -6.5045006 -5.7619054 -5.7619041 -3.3038980 -3.3038959 -3.2772142 -3.2772133 -3.2564947 -3.2564934 -1.5150750 -1.5149431 -1.5092317 -1.5090469 -1.5086883 -1.5086342 -1.5058334 -1.5055682 -1.5034196 -1.5032815 -1.5024181 -1.5023625 -1.5021418 -1.5019929 -1.5017217 -1.5016195 -1.4992368 -1.4990770 -1.4968356 -1.4966797 -0.2473164 -0.2007376 -0.0891029 -0.0682923 0.2102150 0.2339552 0.3790933 0.4436693 0.4752652 0.4873928 0.4935017 0.4989076 0.5056116 0.5092854 0.5296994 0.5336576 0.5488171 0.5686811 0.7162218 0.7536011 0.7704537 0.8039105 0.8267134 0.8496850 0.8656910 0.9030281 0.9985541 1.0590423 1.1408059 1.1827167 1.2210048 1.2442520 1.3343546 1.3465192 1.3714625 1.4394362 1.4917505 1.5218316 1.5438211 1.5790760 1.5882356 1.6216150 1.6486347 1.6906643 1.7000178 1.7328282 1.7599697 1.7795877 1.7831712 1.8300961 1.8778813 1.9117358 1.9339459 1.9630931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.15556 2837 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5141102 -6.5141046 -6.5140981 -6.5119952 -6.5119885 -6.5116770 -6.5116685 -6.5045812 -6.5045769 -6.5045243 -6.5044994 -5.7619015 -5.7619003 -3.3039643 -3.3039625 -3.2772080 -3.2772066 -3.2564883 -3.2564880 -1.5147219 -1.5145616 -1.5093359 -1.5090873 -1.5082916 -1.5082266 -1.5059441 -1.5056891 -1.5033328 -1.5031609 -1.5025382 -1.5024814 -1.5020775 -1.5019313 -1.5017965 -1.5017852 -1.4992019 -1.4990257 -1.4968617 -1.4966747 -0.2407370 -0.1945141 -0.0829241 -0.0624248 0.2166645 0.2398209 0.3799260 0.4399699 0.4737182 0.4832549 0.4896911 0.4954579 0.5035824 0.5079010 0.5306363 0.5332156 0.5472830 0.5694465 0.6989675 0.7423199 0.7601214 0.8037370 0.8084683 0.8365353 0.8422566 0.9019314 1.0026045 1.0624739 1.1304723 1.1703229 1.2090207 1.2375034 1.3230669 1.3765956 1.3928509 1.4360203 1.4806889 1.5291675 1.5439494 1.5819751 1.5896911 1.6165742 1.6472157 1.6784682 1.6870276 1.7328017 1.7560644 1.7821748 1.8083302 1.8353583 1.8774938 1.8920201 1.9136880 1.9753353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 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 = 0.2 K= 0.41667 0.13636 0.17778 2838 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141156 -6.5141127 -6.5141070 -6.5119939 -6.5119887 -6.5116769 -6.5116690 -6.5045810 -6.5045768 -6.5045222 -6.5044984 -5.7618973 -5.7618962 -3.3040373 -3.3040360 -3.2772011 -3.2772003 -3.2564823 -3.2564819 -1.5143239 -1.5142002 -1.5095326 -1.5092474 -1.5077835 -1.5077572 -1.5060886 -1.5058483 -1.5032720 -1.5031324 -1.5026603 -1.5025833 -1.5020449 -1.5020290 -1.5018837 -1.5017570 -1.4991649 -1.4990087 -1.4968731 -1.4966817 -0.2331831 -0.1873892 -0.0758549 -0.0557319 0.2239989 0.2464006 0.3804646 0.4354218 0.4723959 0.4751724 0.4860359 0.4908579 0.5005176 0.5059238 0.5302962 0.5319729 0.5468380 0.5685572 0.6854845 0.7276938 0.7521084 0.7875901 0.8029326 0.8137647 0.8406557 0.9005463 1.0069715 1.0657841 1.1148212 1.1543472 1.2050749 1.2361859 1.2927852 1.4032016 1.4063124 1.4294673 1.4848311 1.5234858 1.5383237 1.5703047 1.6024272 1.6153959 1.6489540 1.6636101 1.6901155 1.7249188 1.7503197 1.8079763 1.8232493 1.8546111 1.8695551 1.8859784 1.8915437 1.9874169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.20000 2839 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141351 -6.5141275 -6.5141222 -6.5141158 -6.5119940 -6.5119882 -6.5116764 -6.5116687 -6.5045809 -6.5045763 -6.5045190 -6.5044970 -5.7618928 -5.7618919 -3.3041154 -3.3041150 -3.2771935 -3.2771930 -3.2564758 -3.2564752 -1.5139528 -1.5138149 -1.5097301 -1.5094561 -1.5072540 -1.5072024 -1.5062381 -1.5059829 -1.5032599 -1.5031329 -1.5027623 -1.5026505 -1.5022577 -1.5021357 -1.5018053 -1.5016462 -1.4991277 -1.4989642 -1.4968786 -1.4967173 -0.2246752 -0.1793937 -0.0679291 -0.0482590 0.2321535 0.2535726 0.3805206 0.4299882 0.4615590 0.4706271 0.4815739 0.4860340 0.4972278 0.5035097 0.5287809 0.5297802 0.5476247 0.5661667 0.6762558 0.7167090 0.7376621 0.7676741 0.7942770 0.8090701 0.8406818 0.8982672 1.0116043 1.0685234 1.0978294 1.1385409 1.2070670 1.2309953 1.2699523 1.3829151 1.3962415 1.4543585 1.4951016 1.5206179 1.5315803 1.5609814 1.5937836 1.6104731 1.6457025 1.6737408 1.7052992 1.7231022 1.7513296 1.8119482 1.8368650 1.8561090 1.8713090 1.8931197 1.9025679 1.9977131 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) : 0.0 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 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1185.276 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.22222 2840 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141497 -6.5141372 -6.5141314 -6.5141258 -6.5119942 -6.5119902 -6.5116768 -6.5116692 -6.5045821 -6.5045766 -6.5045176 -6.5044976 -5.7618881 -5.7618873 -3.3041980 -3.3041971 -3.2771860 -3.2771855 -3.2564695 -3.2564687 -1.5135593 -1.5134438 -1.5099729 -1.5097060 -1.5067450 -1.5066242 -1.5063406 -1.5061029 -1.5033503 -1.5032509 -1.5028914 -1.5027023 -1.5024484 -1.5022432 -1.5016425 -1.5015051 -1.4991030 -1.4989357 -1.4969023 -1.4967745 -0.2152401 -0.1705679 -0.0591929 -0.0400671 0.2410296 0.2611540 0.3798558 0.4232908 0.4438458 0.4660028 0.4758471 0.4820587 0.4930825 0.5018860 0.5258745 0.5270768 0.5491450 0.5629777 0.6708030 0.7095146 0.7200057 0.7472568 0.7912495 0.8086825 0.8416880 0.8947932 1.0163586 1.0698134 1.0828844 1.1259164 1.2105914 1.2122737 1.2650086 1.3526608 1.3787112 1.4558721 1.4891195 1.5132539 1.5428230 1.5597182 1.5793959 1.6179684 1.6362412 1.6793467 1.7222026 1.7381737 1.7595283 1.8070248 1.8360890 1.8521519 1.8707707 1.9215784 1.9437906 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.24444 2841 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141596 -6.5141449 -6.5141404 -6.5141369 -6.5119923 -6.5119876 -6.5116729 -6.5116684 -6.5045811 -6.5045746 -6.5045129 -6.5044947 -5.7618833 -5.7618826 -3.3042821 -3.3042819 -3.2771780 -3.2771773 -3.2564622 -3.2564619 -1.5131342 -1.5130573 -1.5101623 -1.5099491 -1.5067221 -1.5064267 -1.5059329 -1.5058373 -1.5034936 -1.5033785 -1.5029833 -1.5027562 -1.5025508 -1.5022786 -1.5014331 -1.5013115 -1.4990619 -1.4988934 -1.4968884 -1.4967446 -0.2049119 -0.1609654 -0.0497078 -0.0312394 0.2504644 0.2688601 0.3781279 0.4133025 0.4258419 0.4559187 0.4703283 0.4779631 0.4892103 0.5014595 0.5216577 0.5239169 0.5508915 0.5597467 0.6681699 0.7005721 0.7069465 0.7310831 0.7923461 0.8071052 0.8436032 0.8902277 1.0209565 1.0669438 1.0740707 1.1179827 1.1827488 1.2191422 1.2695703 1.3222134 1.3582163 1.4365215 1.4705061 1.4992042 1.5430090 1.5498984 1.5856171 1.6320993 1.6502809 1.6767382 1.7265040 1.7514452 1.7632564 1.8252065 1.8353316 1.8558094 1.8734660 1.9602554 1.9857743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.26667 2842 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141644 -6.5141543 -6.5141419 -6.5141374 -6.5119890 -6.5119848 -6.5116704 -6.5116672 -6.5045787 -6.5045719 -6.5045069 -6.5044892 -5.7618784 -5.7618778 -3.3043657 -3.3043652 -3.2771697 -3.2771688 -3.2564544 -3.2564534 -1.5127093 -1.5126548 -1.5103532 -1.5101241 -1.5068480 -1.5065086 -1.5052573 -1.5052008 -1.5036235 -1.5034882 -1.5030163 -1.5028442 -1.5025013 -1.5022630 -1.5011977 -1.5010794 -1.4989983 -1.4988391 -1.4968665 -1.4967281 -0.1937362 -0.1506573 -0.0395566 -0.0218883 0.2601585 0.2762373 0.3746071 0.3963192 0.4133070 0.4417806 0.4641954 0.4723250 0.4874923 0.5016748 0.5166325 0.5199627 0.5524163 0.5570273 0.6671005 0.6883582 0.6981254 0.7238719 0.7938780 0.8050388 0.8459267 0.8852936 1.0249518 1.0609796 1.0716858 1.1144471 1.1546043 1.2266595 1.2742884 1.2949716 1.3380954 1.4113436 1.4476289 1.4774842 1.5240904 1.5444809 1.5813273 1.6521322 1.6803314 1.6885932 1.7120707 1.7529637 1.7649318 1.8486276 1.8546051 1.8665380 1.8867597 1.9971399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.13636 0.28889 2843 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141746 -6.5141658 -6.5141489 -6.5141459 -6.5119875 -6.5119821 -6.5116710 -6.5116662 -6.5045793 -6.5045702 -6.5045025 -6.5044869 -5.7618736 -5.7618731 -3.3044490 -3.3044486 -3.2771619 -3.2771611 -3.2564469 -3.2564464 -1.5123688 -1.5122989 -1.5105818 -1.5102923 -1.5070198 -1.5066953 -1.5046730 -1.5046319 -1.5037466 -1.5036418 -1.5031603 -1.5030069 -1.5024439 -1.5022346 -1.5009498 -1.5008545 -1.4989484 -1.4987632 -1.4968736 -1.4967460 -0.1817731 -0.1397406 -0.0288543 -0.0121704 0.2694249 0.2825904 0.3665432 0.3796496 0.4030626 0.4260160 0.4570607 0.4651048 0.4875228 0.5019444 0.5112831 0.5153527 0.5525191 0.5558751 0.6658517 0.6795995 0.6897729 0.7232625 0.7917312 0.8060978 0.8476402 0.8814460 1.0280185 1.0584887 1.0701995 1.1133177 1.1287443 1.2332892 1.2599852 1.2886472 1.3210539 1.3850156 1.4240153 1.4524991 1.4982239 1.5487554 1.5604808 1.6653141 1.6810183 1.7074324 1.7233300 1.7470027 1.7831303 1.8432966 1.8804033 1.8941028 1.9221107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.31111 2844 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141786 -6.5141647 -6.5141565 -6.5119851 -6.5119816 -6.5116693 -6.5116660 -6.5045808 -6.5045712 -6.5044998 -6.5044839 -5.7618691 -5.7618684 -3.3045309 -3.3045294 -3.2771543 -3.2771535 -3.2564402 -3.2564397 -1.5120679 -1.5119966 -1.5107482 -1.5105176 -1.5071415 -1.5068937 -1.5042917 -1.5041621 -1.5038669 -1.5036785 -1.5033770 -1.5032017 -1.5024105 -1.5022219 -1.5006746 -1.5006045 -1.4988947 -1.4987405 -1.4968651 -1.4967486 -0.1691028 -0.1283453 -0.0177566 -0.0022983 0.2763922 0.2872216 0.3520330 0.3699177 0.3930806 0.4099076 0.4494635 0.4571150 0.4882090 0.5012832 0.5068100 0.5104629 0.5507672 0.5565117 0.6633501 0.6735915 0.6864011 0.7242073 0.7859186 0.8107117 0.8480034 0.8801191 1.0305802 1.0589759 1.0683320 1.1058580 1.1145367 1.2278923 1.2464091 1.2900048 1.3114615 1.3596218 1.4010885 1.4277563 1.4727637 1.5359615 1.5556051 1.6495938 1.6774770 1.7002298 1.7466967 1.7732401 1.8161901 1.8344502 1.8913956 1.9378999 1.9600350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.33333 2845 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141964 -6.5141740 -6.5141669 -6.5119849 -6.5119827 -6.5116694 -6.5116690 -6.5045815 -6.5045733 -6.5044972 -6.5044841 -5.7618650 -5.7618642 -3.3046085 -3.3046063 -3.2771476 -3.2771468 -3.2564345 -3.2564335 -1.5118293 -1.5117101 -1.5109262 -1.5107282 -1.5073180 -1.5071265 -1.5042488 -1.5040814 -1.5038388 -1.5036173 -1.5032963 -1.5031961 -1.5023592 -1.5021960 -1.5004523 -1.5003495 -1.4988429 -1.4987127 -1.4968829 -1.4968035 -0.1558311 -0.1166518 -0.0064769 0.0074417 0.2770411 0.2898174 0.3405345 0.3610674 0.3852405 0.3935405 0.4421503 0.4492831 0.4887448 0.4980367 0.5050497 0.5057519 0.5487396 0.5571411 0.6609010 0.6689592 0.6877304 0.7242929 0.7790170 0.8171315 0.8476800 0.8812181 1.0335735 1.0551792 1.0672165 1.0948900 1.1126498 1.2060279 1.2491191 1.2852193 1.3092065 1.3385739 1.3791235 1.4062352 1.4487012 1.5108196 1.5636854 1.6243002 1.6677360 1.6933851 1.7586661 1.8146475 1.8199370 1.8643384 1.9036342 1.9767924 1.9924188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.35556 2846 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5142047 -6.5141730 -6.5141706 -6.5119825 -6.5119777 -6.5116683 -6.5116675 -6.5045792 -6.5045720 -6.5044923 -6.5044811 -5.7618609 -5.7618602 -3.3046780 -3.3046764 -3.2771407 -3.2771400 -3.2564283 -3.2564276 -1.5116117 -1.5114410 -1.5110344 -1.5108259 -1.5074151 -1.5072852 -1.5043172 -1.5041826 -1.5038974 -1.5037570 -1.5027997 -1.5027646 -1.5022510 -1.5021013 -1.5001778 -1.5000774 -1.4987538 -1.4986643 -1.4968900 -1.4968063 -0.1421035 -0.1049104 0.0046934 0.0166733 0.2700749 0.2878176 0.3383308 0.3494304 0.3762886 0.3828905 0.4357571 0.4424318 0.4881997 0.4938490 0.5017356 0.5045145 0.5468244 0.5572470 0.6595046 0.6659444 0.6908688 0.7227380 0.7724383 0.8250490 0.8478940 0.8833337 1.0371506 1.0422950 1.0696928 1.0935348 1.1097629 1.1859957 1.2518505 1.2785805 1.2992499 1.3298779 1.3576523 1.3916722 1.4271744 1.4862857 1.5717478 1.5995410 1.6457481 1.6986059 1.7660645 1.8011289 1.8677152 1.8985760 1.9266083 1.9969051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.37778 2847 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142077 -6.5141792 -6.5141757 -6.5119791 -6.5119737 -6.5116692 -6.5116661 -6.5045786 -6.5045719 -6.5044883 -6.5044786 -5.7618572 -5.7618567 -3.3047406 -3.3047402 -3.2771345 -3.2771340 -3.2564227 -3.2564222 -1.5114998 -1.5112317 -1.5110886 -1.5108288 -1.5075173 -1.5074585 -1.5043928 -1.5043050 -1.5040116 -1.5039167 -1.5024281 -1.5023716 -1.5021426 -1.5019719 -1.4999202 -1.4998225 -1.4986997 -1.4986566 -1.4968888 -1.4967955 -0.1281208 -0.0934778 0.0153628 0.0249333 0.2592743 0.2806357 0.3346815 0.3442836 0.3589309 0.3858262 0.4306587 0.4368716 0.4853198 0.4901624 0.4990865 0.5038192 0.5451732 0.5566953 0.6591111 0.6643722 0.6939377 0.7197965 0.7674866 0.8344134 0.8486400 0.8852750 1.0277514 1.0416908 1.0720703 1.0921816 1.1095662 1.1711832 1.2543888 1.2669570 1.2855886 1.3261991 1.3386550 1.3859192 1.4101661 1.4634507 1.5683424 1.5858734 1.6241682 1.7049774 1.7708795 1.7869810 1.9145897 1.9154914 1.9662756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2958.334 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.40000 2848 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142171 -6.5141874 -6.5141814 -6.5119768 -6.5119716 -6.5116674 -6.5116647 -6.5045759 -6.5045717 -6.5044849 -6.5044764 -5.7618541 -5.7618537 -3.3047956 -3.3047950 -3.2771288 -3.2771285 -3.2564179 -3.2564173 -1.5114942 -1.5112656 -1.5109844 -1.5107526 -1.5076401 -1.5075908 -1.5044798 -1.5044153 -1.5041824 -1.5040034 -1.5022695 -1.5021099 -1.5018870 -1.5017884 -1.4996789 -1.4995944 -1.4986530 -1.4985881 -1.4968815 -1.4967993 -0.1141631 -0.0828520 0.0250315 0.0317337 0.2487083 0.2718027 0.3182016 0.3396085 0.3557686 0.3924716 0.4269236 0.4325216 0.4804617 0.4862245 0.4979123 0.5027715 0.5439388 0.5555073 0.6593972 0.6638269 0.6958091 0.7160484 0.7657281 0.8440005 0.8493554 0.8868466 1.0167453 1.0438726 1.0736152 1.0843822 1.1169627 1.1624496 1.2484450 1.2584480 1.2754234 1.3116003 1.3305587 1.3853992 1.4003445 1.4448148 1.5463799 1.5824910 1.6129794 1.7096942 1.7687921 1.7797530 1.9262684 1.9593313 1.9915271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.42222 2849 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142236 -6.5141921 -6.5141863 -6.5119752 -6.5119725 -6.5116673 -6.5116651 -6.5045760 -6.5045711 -6.5044833 -6.5044746 -5.7618515 -5.7618512 -3.3048411 -3.3048399 -3.2771249 -3.2771244 -3.2564140 -3.2564135 -1.5115427 -1.5113749 -1.5108445 -1.5106665 -1.5077434 -1.5076902 -1.5045501 -1.5044958 -1.5042648 -1.5041277 -1.5022173 -1.5020563 -1.5015720 -1.5015351 -1.4994845 -1.4994004 -1.4986306 -1.4985417 -1.4968884 -1.4967972 -0.1006215 -0.0737237 0.0331130 0.0367282 0.2408878 0.2643743 0.3012713 0.3219493 0.3671968 0.4007592 0.4244165 0.4291979 0.4746720 0.4814764 0.4974973 0.5014613 0.5432497 0.5538161 0.6600310 0.6638942 0.6962602 0.7118276 0.7682526 0.8435126 0.8577683 0.8887018 1.0094055 1.0421133 1.0676436 1.0835537 1.1280162 1.1583068 1.2307259 1.2596294 1.2657545 1.2981472 1.3229628 1.3852378 1.3957524 1.4364220 1.5238232 1.5652725 1.6191741 1.7098384 1.7615281 1.7804505 1.9366625 1.9873625 1.9971067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.44444 2850 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142285 -6.5141974 -6.5141953 -6.5119756 -6.5119720 -6.5116690 -6.5116667 -6.5045792 -6.5045723 -6.5044820 -6.5044766 -5.7618496 -5.7618494 -3.3048763 -3.3048755 -3.2771219 -3.2771215 -3.2564119 -3.2564109 -1.5116055 -1.5114792 -1.5107628 -1.5105705 -1.5078388 -1.5077594 -1.5046258 -1.5045765 -1.5043525 -1.5042945 -1.5022169 -1.5020374 -1.5013578 -1.5013163 -1.4993381 -1.4993044 -1.4986364 -1.4985576 -1.4968803 -1.4967875 -0.0880445 -0.0669723 0.0387991 0.0401881 0.2370195 0.2603056 0.2851095 0.3048932 0.3788505 0.4089197 0.4229565 0.4268297 0.4686544 0.4760600 0.4973571 0.5001257 0.5431262 0.5518670 0.6607384 0.6642356 0.6960259 0.7074298 0.7748235 0.8362810 0.8689100 0.8910578 1.0051085 1.0366576 1.0570574 1.0913860 1.1399377 1.1558759 1.2161533 1.2514353 1.2578812 1.2976189 1.3127651 1.3741612 1.4011819 1.4404048 1.5033522 1.5442764 1.6311284 1.7031251 1.7594674 1.7807461 1.9463004 1.9853062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.46667 2851 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142319 -6.5141998 -6.5141991 -6.5119750 -6.5119742 -6.5116685 -6.5116678 -6.5045807 -6.5045732 -6.5044834 -6.5044764 -5.7618482 -5.7618481 -3.3048997 -3.3048995 -3.2771197 -3.2771196 -3.2564100 -3.2564099 -1.5116632 -1.5115371 -1.5106945 -1.5105141 -1.5078768 -1.5078106 -1.5046665 -1.5046436 -1.5044236 -1.5043687 -1.5022172 -1.5020547 -1.5011928 -1.5011594 -1.4992317 -1.4992079 -1.4986140 -1.4985566 -1.4968707 -1.4968105 -0.0771717 -0.0635480 0.0409561 0.0434106 0.2372350 0.2605158 0.2711587 0.2894811 0.3890805 0.4148813 0.4224203 0.4256194 0.4637606 0.4703715 0.4973841 0.4989813 0.5434691 0.5500019 0.6613168 0.6646081 0.6960301 0.7034210 0.7840835 0.8261984 0.8788021 0.8929250 1.0027227 1.0300944 1.0493348 1.1011319 1.1469579 1.1561907 1.2072742 1.2367924 1.2536791 1.3022087 1.3082565 1.3568897 1.4136548 1.4469929 1.4888726 1.5236944 1.6445622 1.6914374 1.7617424 1.7797572 1.9552608 1.9794701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.13636 0.48889 2852 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142337 -6.5142017 -6.5142005 -6.5119766 -6.5119744 -6.5116680 -6.5116674 -6.5045809 -6.5045731 -6.5044834 -6.5044762 -5.7618475 -5.7618475 -3.3049117 -3.3049114 -3.2771186 -3.2771186 -3.2564090 -3.2564090 -1.5116857 -1.5115975 -1.5106522 -1.5104858 -1.5078603 -1.5078500 -1.5046746 -1.5046551 -1.5044475 -1.5044078 -1.5022119 -1.5020484 -1.5011116 -1.5010822 -1.4991805 -1.4991513 -1.4986028 -1.4985567 -1.4968767 -1.4968384 -0.0689324 -0.0641352 0.0416062 0.0451109 0.2399989 0.2599127 0.2667909 0.2768366 0.3956359 0.4170917 0.4223138 0.4257812 0.4619720 0.4654978 0.4976096 0.4981490 0.5439519 0.5487137 0.6616387 0.6648365 0.6966232 0.7005594 0.7932784 0.8164554 0.8855007 0.8931842 1.0015473 1.0257059 1.0455455 1.1089993 1.1435614 1.1623991 1.2046106 1.2254261 1.2518205 1.2967099 1.3218732 1.3393626 1.4282297 1.4430753 1.4895398 1.5053152 1.6573698 1.6789436 1.7645623 1.7783100 1.9633591 1.9724553 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)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.00000 2853 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140835 -6.5140733 -6.5140582 -6.5119997 -6.5119936 -6.5116842 -6.5116777 -6.5045905 -6.5045846 -6.5045332 -6.5045043 -5.7619168 -5.7619154 -3.3036987 -3.3036945 -3.2772336 -3.2772322 -3.2565122 -3.2565110 -1.5162436 -1.5161331 -1.5102345 -1.5101698 -1.5085551 -1.5082359 -1.5054809 -1.5052693 -1.5037642 -1.5035516 -1.5025768 -1.5022624 -1.5019627 -1.5018617 -1.5012653 -1.5012349 -1.4993231 -1.4991520 -1.4968796 -1.4966680 -0.2624257 -0.2158585 -0.1163583 -0.0901149 0.2025129 0.2319844 0.3760378 0.4485785 0.4919048 0.4951328 0.4988428 0.5051106 0.5083207 0.5129152 0.5137802 0.5266945 0.5484041 0.5556000 0.7401661 0.7675399 0.8299598 0.8415134 0.8884294 0.9066575 0.9665367 0.9772153 0.9971130 1.0507212 1.1514840 1.1578897 1.1990546 1.2185075 1.3136565 1.3406344 1.4207873 1.4381417 1.4421315 1.4709641 1.5004452 1.5543147 1.6058184 1.6149440 1.6763810 1.7098594 1.7227639 1.7914837 1.8086248 1.8249159 1.8513725 1.8600877 1.8852243 1.8972942 1.9202850 1.9267315 1.9434881 1.9451622 1.9909114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.02222 2854 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140984 -6.5140834 -6.5140789 -6.5140647 -6.5120001 -6.5119955 -6.5116840 -6.5116793 -6.5045904 -6.5045853 -6.5045341 -6.5045060 -5.7619165 -5.7619151 -3.3037041 -3.3037017 -3.2772335 -3.2772321 -3.2565119 -3.2565109 -1.5162384 -1.5161060 -1.5102579 -1.5101680 -1.5086129 -1.5082609 -1.5055106 -1.5052926 -1.5037601 -1.5035576 -1.5025764 -1.5022822 -1.5019479 -1.5019397 -1.5013254 -1.5012524 -1.4993107 -1.4991578 -1.4968988 -1.4967005 -0.2619144 -0.2153728 -0.1158638 -0.0896466 0.2030154 0.2324494 0.3761796 0.4485004 0.4892620 0.4973305 0.4977917 0.5058110 0.5080297 0.5107577 0.5159964 0.5273159 0.5486547 0.5556813 0.7402808 0.7675701 0.8280299 0.8383694 0.8880204 0.9006815 0.9604223 0.9786549 0.9908794 1.0514123 1.1577309 1.1627978 1.2024080 1.2197384 1.3172245 1.3393013 1.4103599 1.4255112 1.4430420 1.4857261 1.5135835 1.5545693 1.5809544 1.6408444 1.6679778 1.7024244 1.7232452 1.7814463 1.8121117 1.8314204 1.8432424 1.8644058 1.8667083 1.9117296 1.9238250 1.9278579 1.9348153 1.9586755 1.9943346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.04444 2855 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140851 -6.5140799 -6.5140701 -6.5119991 -6.5119924 -6.5116836 -6.5116787 -6.5045893 -6.5045832 -6.5045327 -6.5045054 -5.7619155 -5.7619141 -3.3037220 -3.3037192 -3.2772316 -3.2772305 -3.2565103 -3.2565092 -1.5161496 -1.5160104 -1.5101288 -1.5100477 -1.5086327 -1.5083092 -1.5055431 -1.5053167 -1.5037276 -1.5035206 -1.5025611 -1.5022684 -1.5019844 -1.5019463 -1.5013490 -1.5012624 -1.4992990 -1.4991374 -1.4968417 -1.4967010 -0.2603813 -0.2139169 -0.1143813 -0.0882428 0.2045204 0.2338398 0.3765968 0.4482319 0.4852923 0.4953866 0.5002644 0.5057715 0.5083663 0.5084745 0.5186468 0.5288667 0.5493118 0.5560070 0.7405936 0.7674787 0.8177127 0.8349467 0.8805056 0.8912770 0.9446390 0.9739020 0.9816400 1.0531579 1.1679241 1.1790642 1.2125309 1.2257217 1.3237316 1.3299064 1.4028867 1.4063606 1.4454042 1.5034165 1.5328607 1.5555440 1.5698564 1.6432437 1.6635088 1.6934533 1.7211122 1.7657189 1.8034373 1.8295977 1.8390003 1.8506861 1.8779732 1.9098774 1.9210469 1.9339485 1.9555915 1.9758307 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)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.06667 2856 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140891 -6.5140807 -6.5140744 -6.5119981 -6.5119950 -6.5116829 -6.5116787 -6.5045886 -6.5045846 -6.5045328 -6.5045050 -5.7619138 -5.7619125 -3.3037507 -3.3037481 -3.2772288 -3.2772278 -3.2565080 -3.2565068 -1.5159724 -1.5158486 -1.5099181 -1.5098326 -1.5086916 -1.5084084 -1.5055903 -1.5053643 -1.5036646 -1.5034853 -1.5025607 -1.5022491 -1.5020413 -1.5020142 -1.5014318 -1.5013372 -1.4992822 -1.4991284 -1.4968521 -1.4967182 -0.2578290 -0.2114945 -0.1119142 -0.0859093 0.2070191 0.2361429 0.3772480 0.4476574 0.4812394 0.4927955 0.5019764 0.5045456 0.5062479 0.5099250 0.5213458 0.5306796 0.5499540 0.5568249 0.7409279 0.7663424 0.8002024 0.8333780 0.8592899 0.8892169 0.9234528 0.9501218 0.9846593 1.0553852 1.1733289 1.2008266 1.2248809 1.2456204 1.3075519 1.3242808 1.3958578 1.4137818 1.4492174 1.4923448 1.5549600 1.5585300 1.5853021 1.6166955 1.6535436 1.7039098 1.7188951 1.7486399 1.7818381 1.8180664 1.8362080 1.8398211 1.8902512 1.9115562 1.9268782 1.9477441 1.9752288 1.9903755 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.08889 2857 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140891 -6.5140828 -6.5140802 -6.5119988 -6.5119948 -6.5116818 -6.5116764 -6.5045866 -6.5045831 -6.5045316 -6.5045044 -5.7619116 -5.7619102 -3.3037899 -3.3037876 -3.2772251 -3.2772242 -3.2565045 -3.2565028 -1.5157483 -1.5155600 -1.5096269 -1.5095722 -1.5088115 -1.5085292 -1.5056378 -1.5054307 -1.5035916 -1.5034070 -1.5025416 -1.5022242 -1.5020505 -1.5020366 -1.5015264 -1.5014127 -1.4992513 -1.4991039 -1.4968571 -1.4967331 -0.2542618 -0.2081121 -0.1084683 -0.0826526 0.2104984 0.2393362 0.3780688 0.4465897 0.4774607 0.4902514 0.5002449 0.5038390 0.5058342 0.5111607 0.5240491 0.5321742 0.5499266 0.5584233 0.7405897 0.7605672 0.7843403 0.8257696 0.8413268 0.8824384 0.9046958 0.9222658 0.9877426 1.0577369 1.1745359 1.2098656 1.2489641 1.2733877 1.2861689 1.3122864 1.4055887 1.4146573 1.4588044 1.4842022 1.5578750 1.5701510 1.5832981 1.6097038 1.6415828 1.7067139 1.7209455 1.7368643 1.7617494 1.8029024 1.8255649 1.8377458 1.8927354 1.9211931 1.9407662 1.9635452 1.9876940 1.9952772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.11111 2858 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140961 -6.5140878 -6.5140857 -6.5119969 -6.5119941 -6.5116809 -6.5116724 -6.5045838 -6.5045805 -6.5045292 -6.5045038 -5.7619087 -5.7619074 -3.3038394 -3.3038375 -3.2772202 -3.2772191 -3.2564999 -3.2564985 -1.5154615 -1.5152581 -1.5093041 -1.5092529 -1.5088863 -1.5086102 -1.5057122 -1.5055200 -1.5034920 -1.5033119 -1.5025238 -1.5022444 -1.5021057 -1.5020606 -1.5016237 -1.5015142 -1.4992158 -1.4990740 -1.4968553 -1.4967261 -0.2496864 -0.2037793 -0.1040525 -0.0784852 0.2149366 0.2433846 0.3789656 0.4447961 0.4742573 0.4878066 0.4971383 0.5015853 0.5071280 0.5116963 0.5266225 0.5330049 0.5489331 0.5605367 0.7350795 0.7496857 0.7762642 0.8056952 0.8364720 0.8626916 0.8923697 0.8991209 0.9908922 1.0600244 1.1709762 1.2082006 1.2564827 1.2775131 1.2967269 1.3230187 1.3942408 1.4180791 1.4763472 1.4964715 1.5474307 1.5608398 1.5743714 1.6089575 1.6460669 1.6938100 1.7185801 1.7351027 1.7597672 1.7896735 1.8129845 1.8406006 1.8961214 1.9282456 1.9467769 1.9728338 1.9853613 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.13333 2859 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5141026 -6.5140969 -6.5140913 -6.5119939 -6.5119921 -6.5116778 -6.5116727 -6.5045824 -6.5045778 -6.5045271 -6.5045029 -5.7619053 -5.7619041 -3.3038976 -3.3038960 -3.2772142 -3.2772138 -3.2564940 -3.2564936 -1.5150817 -1.5149602 -1.5091954 -1.5090204 -1.5086996 -1.5086490 -1.5058216 -1.5055738 -1.5033935 -1.5032498 -1.5025030 -1.5023400 -1.5021402 -1.5020064 -1.5017152 -1.5016341 -1.4991861 -1.4990357 -1.4968531 -1.4967057 -0.2441118 -0.1985096 -0.0986789 -0.0734238 0.2203034 0.2482382 0.3798196 0.4420822 0.4718231 0.4852415 0.4935019 0.4989753 0.5076678 0.5111147 0.5288310 0.5330356 0.5472401 0.5624037 0.7186193 0.7454873 0.7658436 0.7923592 0.8252045 0.8471656 0.8625973 0.8985432 0.9941774 1.0620701 1.1606733 1.1993935 1.2456807 1.2674629 1.3345710 1.3441183 1.3764541 1.4251693 1.4866571 1.5110748 1.5287861 1.5662461 1.5684319 1.5980222 1.6436239 1.6795808 1.7015037 1.7468082 1.7714629 1.7922035 1.8009346 1.8451985 1.8985239 1.9262639 1.9508538 1.9617061 1.9953375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.15556 2860 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141132 -6.5141100 -6.5141052 -6.5140976 -6.5119946 -6.5119894 -6.5116760 -6.5116727 -6.5045818 -6.5045765 -6.5045239 -6.5045016 -5.7619015 -5.7619003 -3.3039646 -3.3039623 -3.2772079 -3.2772072 -3.2564884 -3.2564879 -1.5147334 -1.5145910 -1.5093103 -1.5090728 -1.5083027 -1.5082388 -1.5059414 -1.5057063 -1.5033156 -1.5031591 -1.5025559 -1.5024718 -1.5021288 -1.5019486 -1.5018239 -1.5017828 -1.4991493 -1.4990014 -1.4968570 -1.4967160 -0.2375503 -0.1923208 -0.0923654 -0.0674920 0.2265558 0.2538236 0.3804856 0.4383764 0.4701417 0.4817467 0.4894973 0.4957745 0.5064821 0.5094738 0.5302489 0.5323648 0.5455548 0.5632515 0.7013152 0.7392119 0.7526109 0.7894341 0.8024371 0.8327350 0.8459572 0.8988167 0.9976102 1.0636107 1.1439351 1.1847760 1.2398760 1.2632611 1.3229870 1.3751324 1.3929584 1.4269899 1.4768238 1.5117722 1.5243324 1.5636451 1.5851323 1.5970789 1.6285100 1.6639839 1.6853981 1.7549086 1.7780885 1.7953353 1.8227319 1.8519773 1.8983349 1.9116353 1.9389615 1.9676732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 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 = 0.2 K= 0.41667 0.18182 0.17778 2861 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141251 -6.5141153 -6.5141130 -6.5141062 -6.5119932 -6.5119873 -6.5116754 -6.5116732 -6.5045805 -6.5045750 -6.5045221 -6.5045004 -5.7618973 -5.7618962 -3.3040374 -3.3040358 -3.2772010 -3.2772005 -3.2564825 -3.2564816 -1.5143250 -1.5142267 -1.5094974 -1.5092298 -1.5077946 -1.5077605 -1.5060836 -1.5058616 -1.5032642 -1.5031119 -1.5026638 -1.5025828 -1.5020618 -1.5020571 -1.5018943 -1.5017837 -1.4991245 -1.4989755 -1.4968656 -1.4966948 -0.2300180 -0.1852369 -0.0851339 -0.0607214 0.2336333 0.2600371 0.3807925 0.4337133 0.4689034 0.4752608 0.4856255 0.4914595 0.5032495 0.5072096 0.5303088 0.5312386 0.5447420 0.5626180 0.6874265 0.7261079 0.7443351 0.7790509 0.7910867 0.8081577 0.8462554 0.8988875 1.0011107 1.0642293 1.1243348 1.1676371 1.2397761 1.2604799 1.2961483 1.3969304 1.4014534 1.4262536 1.4823774 1.5059121 1.5162355 1.5536834 1.5932671 1.6069948 1.6281268 1.6482066 1.6859598 1.7433868 1.7776423 1.8214831 1.8432059 1.8714767 1.8949478 1.8993948 1.9186115 1.9783230 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.20000 2862 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141270 -6.5141216 -6.5141188 -6.5119917 -6.5119894 -6.5116765 -6.5116721 -6.5045799 -6.5045760 -6.5045221 -6.5045010 -5.7618927 -5.7618919 -3.3041158 -3.3041151 -3.2771934 -3.2771932 -3.2564762 -3.2564757 -1.5139599 -1.5138574 -1.5097263 -1.5094298 -1.5072771 -1.5072292 -1.5062278 -1.5059783 -1.5032753 -1.5031303 -1.5027974 -1.5026885 -1.5022967 -1.5021561 -1.5018672 -1.5016803 -1.4990963 -1.4989447 -1.4969093 -1.4967066 -0.2215357 -0.1772895 -0.0770148 -0.0531553 0.2414473 0.2667238 0.3805404 0.4280779 0.4637024 0.4673853 0.4816729 0.4862376 0.4998579 0.5037652 0.5286383 0.5297524 0.5451545 0.5606496 0.6776968 0.7143750 0.7320824 0.7609036 0.7881959 0.7953260 0.8475356 0.8982295 1.0044866 1.0634197 1.1052661 1.1517102 1.2432850 1.2446256 1.2844102 1.3793324 1.3889220 1.4404149 1.4911238 1.5013253 1.5229995 1.5465863 1.5751630 1.6090069 1.6265077 1.6651589 1.7073652 1.7306654 1.7787135 1.8382712 1.8484892 1.8815605 1.8933302 1.9075993 1.9180511 1.9874019 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.22222 2863 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141499 -6.5141372 -6.5141316 -6.5141257 -6.5119921 -6.5119895 -6.5116742 -6.5116717 -6.5045798 -6.5045756 -6.5045165 -6.5044982 -5.7618881 -5.7618873 -3.3041979 -3.3041973 -3.2771858 -3.2771854 -3.2564692 -3.2564688 -1.5135462 -1.5134686 -1.5099413 -1.5096918 -1.5067811 -1.5066470 -1.5063109 -1.5060925 -1.5033580 -1.5032186 -1.5028775 -1.5027320 -1.5024447 -1.5022314 -1.5016789 -1.5015187 -1.4990597 -1.4989033 -1.4969093 -1.4967169 -0.2121305 -0.1685194 -0.0680489 -0.0448507 0.2498596 0.2736488 0.3795039 0.4211450 0.4477170 0.4636762 0.4765915 0.4818329 0.4953379 0.5009182 0.5254357 0.5276492 0.5464253 0.5581081 0.6716907 0.7056259 0.7166141 0.7436538 0.7832993 0.7954705 0.8491215 0.8964488 1.0073916 1.0609773 1.0889538 1.1392616 1.2165373 1.2488389 1.2863932 1.3497619 1.3725553 1.4335429 1.4805310 1.4974382 1.5358867 1.5510226 1.5627798 1.6175029 1.6215648 1.6812208 1.7253406 1.7468732 1.7849633 1.8238025 1.8578089 1.8698198 1.8857922 1.9321697 1.9593186 1.9971724 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.18182 0.24444 2864 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141449 -6.5141388 -6.5141363 -6.5119911 -6.5119869 -6.5116733 -6.5116702 -6.5045775 -6.5045740 -6.5045137 -6.5044950 -5.7618832 -5.7618826 -3.3042821 -3.3042815 -3.2771779 -3.2771770 -3.2564615 -3.2564613 -1.5131451 -1.5130906 -1.5101313 -1.5099149 -1.5067369 -1.5064648 -1.5059288 -1.5058254 -1.5034828 -1.5033615 -1.5029092 -1.5027444 -1.5025208 -1.5022614 -1.5014848 -1.5013374 -1.4990115 -1.4988554 -1.4969229 -1.4967154 -0.2018383 -0.1589810 -0.0582910 -0.0358864 0.2586341 0.2804382 0.3773974 0.4116363 0.4305607 0.4549997 0.4711253 0.4782898 0.4895528 0.5001000 0.5210866 0.5244955 0.5480467 0.5558601 0.6683731 0.6962564 0.7044429 0.7301344 0.7831982 0.7963457 0.8507981 0.8933752 1.0093590 1.0575866 1.0767366 1.1307029 1.1869337 1.2551244 1.2898812 1.3199818 1.3556420 1.4125224 1.4662161 1.4836845 1.5269071 1.5318399 1.5922235 1.6175561 1.6531147 1.6734712 1.7512951 1.7646233 1.7908518 1.8277438 1.8465317 1.8696117 1.8800521 1.9684378 1.9976782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 203.734418869019 Maximum CPU time: 202.460000000000