FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251550E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 709 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141005 -6.5140592 -6.5140521 -6.5119989 -6.5119848 -6.5116747 -6.5116743 -6.5045904 -6.5045872 -6.5045670 -6.5044656 -5.7619190 -5.7619134 -3.3037025 -3.3036942 -3.2772349 -3.2772287 -3.2565126 -3.2565121 -1.5164571 -1.5157966 -1.5104460 -1.5101249 -1.5091802 -1.5076203 -1.5056881 -1.5046738 -1.5035000 -1.5030693 -1.5029307 -1.5022063 -1.5021280 -1.5020459 -1.5011869 -1.5010030 -1.4997815 -1.4980323 -1.4979299 -1.4964393 -0.3236245 -0.1250144 -0.1029743 -0.0696936 0.1683419 0.2521044 0.3361080 0.3854124 0.4020661 0.4564270 0.4961111 0.4961180 0.5147009 0.5175294 0.5257327 0.5428113 0.5560263 0.5596050 0.6972001 0.7501688 0.8762700 0.9143371 0.9186630 0.9518167 1.0241595 1.0265526 1.0503058 1.1271232 1.1776012 1.2802999 1.2805752 1.3211735 1.3342668 1.3384196 1.3794704 1.3827486 1.4097333 1.4178740 1.4515692 1.4929737 1.5202048 1.5513828 1.5556380 1.5599458 1.5708751 1.6079890 1.6109791 1.6343329 1.6933823 1.9412115 1.9628100 1.9775359 1.9986649 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)) : 0.210 2243.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.02222 2 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140955 -6.5140524 -6.5140509 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045869 -6.5045670 -6.5044638 -5.7619186 -5.7619130 -3.3037084 -3.3036984 -3.2772346 -3.2772281 -3.2565118 -3.2565115 -1.5164150 -1.5157288 -1.5102401 -1.5100741 -1.5091665 -1.5076586 -1.5056798 -1.5047232 -1.5034842 -1.5030565 -1.5029047 -1.5021273 -1.5021105 -1.5020682 -1.5011820 -1.5010222 -1.4997753 -1.4980421 -1.4979248 -1.4964354 -0.3230915 -0.1245645 -0.1025093 -0.0692589 0.1689205 0.2525633 0.3362763 0.3855999 0.4025199 0.4566127 0.4960105 0.4961783 0.5145769 0.5173399 0.5257281 0.5422584 0.5558912 0.5595278 0.6970932 0.7459643 0.8760724 0.9123763 0.9192082 0.9490317 1.0152386 1.0297604 1.0428484 1.1331851 1.1757877 1.2848722 1.2871793 1.3199901 1.3306904 1.3413930 1.3799503 1.3824192 1.4098983 1.4187046 1.4531056 1.4890542 1.5069718 1.5449591 1.5482453 1.5526100 1.5795491 1.6199966 1.6229775 1.6481039 1.7020842 1.9155677 1.9656632 1.9869115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04444 3 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141029 -6.5140569 -6.5140539 -6.5119983 -6.5119851 -6.5116750 -6.5116736 -6.5045886 -6.5045861 -6.5045665 -6.5044649 -5.7619176 -5.7619120 -3.3037260 -3.3037161 -3.2772329 -3.2772266 -3.2565104 -3.2565100 -1.5163093 -1.5156893 -1.5101155 -1.5099662 -1.5092424 -1.5077085 -1.5057788 -1.5047700 -1.5034437 -1.5030403 -1.5028974 -1.5021745 -1.5021301 -1.5021134 -1.5012260 -1.5010690 -1.4997616 -1.4980402 -1.4979079 -1.4964323 -0.3214929 -0.1232175 -0.1011157 -0.0679565 0.1706541 0.2539371 0.3367729 0.3861567 0.4038747 0.4571649 0.4956660 0.4963741 0.5142407 0.5167160 0.5257064 0.5404076 0.5555233 0.5592751 0.6966568 0.7344904 0.8752628 0.9050178 0.9208165 0.9429379 0.9976422 1.0228691 1.0324041 1.1504382 1.1699909 1.2941679 1.3051897 1.3059618 1.3320232 1.3500225 1.3812167 1.3813394 1.4112441 1.4212874 1.4494981 1.4808990 1.4923492 1.5228401 1.5264844 1.5521666 1.5973990 1.6454817 1.6545364 1.6761621 1.7214073 1.8842105 1.9426817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06667 4 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5140988 -6.5140556 -6.5140524 -6.5119960 -6.5119838 -6.5116726 -6.5116725 -6.5045852 -6.5045842 -6.5045655 -6.5044649 -5.7619158 -5.7619104 -3.3037535 -3.3037444 -3.2772297 -3.2772236 -3.2565079 -3.2565074 -1.5161362 -1.5154432 -1.5098765 -1.5096896 -1.5092587 -1.5077530 -1.5058048 -1.5047837 -1.5033684 -1.5030114 -1.5028127 -1.5022209 -1.5021253 -1.5020979 -1.5012861 -1.5011356 -1.4997361 -1.4980343 -1.4978698 -1.4964251 -0.3188302 -0.1209819 -0.0987953 -0.0657895 0.1735382 0.2562173 0.3375733 0.3870607 0.4061129 0.4580739 0.4950366 0.4967091 0.5137590 0.5157044 0.5256626 0.5367430 0.5550333 0.5587993 0.6952050 0.7189534 0.8730625 0.8897754 0.9234339 0.9379489 0.9752348 0.9949974 1.0353652 1.1593139 1.1766450 1.2865684 1.3027156 1.3275923 1.3300157 1.3593813 1.3784027 1.3840157 1.4179638 1.4256872 1.4472376 1.4561259 1.4960934 1.5053530 1.5073446 1.5518510 1.6214347 1.6815049 1.6912560 1.7066661 1.7385200 1.8605971 1.9182104 1.9923088 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) : 0.1 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 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.08889 5 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141066 -6.5140650 -6.5140635 -6.5119966 -6.5119857 -6.5116732 -6.5116692 -6.5045831 -6.5045804 -6.5045632 -6.5044666 -5.7619136 -5.7619081 -3.3037936 -3.3037855 -3.2772257 -3.2772200 -3.2565039 -3.2565030 -1.5159689 -1.5152468 -1.5095927 -1.5094855 -1.5094171 -1.5079316 -1.5059538 -1.5048931 -1.5032667 -1.5030271 -1.5027377 -1.5023348 -1.5021862 -1.5021453 -1.5013862 -1.5012011 -1.4996935 -1.4980423 -1.4977998 -1.4964166 -0.3151059 -0.1178728 -0.0955539 -0.0627660 0.1775646 0.2593877 0.3386332 0.3882739 0.4091947 0.4593196 0.4939854 0.4971578 0.5131823 0.5143497 0.5255702 0.5304030 0.5545489 0.5579540 0.6890163 0.7060640 0.8674827 0.8677025 0.9269116 0.9353778 0.9526848 0.9629790 1.0390723 1.1429659 1.2091214 1.2679701 1.3083667 1.3177838 1.3427839 1.3591479 1.3724725 1.3875270 1.4280505 1.4351296 1.4477353 1.4580216 1.4707558 1.4972888 1.5206706 1.5513610 1.6519848 1.7227688 1.7291863 1.7329759 1.7392831 1.8542596 1.8984932 1.9717338 1.9871201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11111 6 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141289 -6.5141120 -6.5140718 -6.5140701 -6.5119961 -6.5119853 -6.5116723 -6.5116685 -6.5045805 -6.5045782 -6.5045623 -6.5044678 -5.7619107 -5.7619054 -3.3038432 -3.3038355 -3.2772210 -3.2772152 -3.2564996 -3.2564989 -1.5156810 -1.5149849 -1.5095440 -1.5092188 -1.5091207 -1.5080741 -1.5060572 -1.5050230 -1.5031542 -1.5029927 -1.5026599 -1.5024169 -1.5023108 -1.5021582 -1.5014892 -1.5013322 -1.4996597 -1.4980358 -1.4977577 -1.4964053 -0.3103236 -0.1139125 -0.0914000 -0.0588953 0.1827222 0.2634237 0.3398989 0.3897456 0.4130659 0.4608818 0.4923954 0.4977259 0.5126387 0.5126804 0.5204124 0.5253840 0.5541443 0.5565807 0.6748270 0.7018931 0.8410792 0.8563730 0.9278417 0.9323896 0.9341356 0.9348562 1.0435968 1.1212081 1.2448036 1.2503707 1.3007278 1.3099339 1.3383179 1.3502172 1.3618340 1.3912166 1.4286599 1.4514428 1.4534055 1.4670151 1.4776445 1.5046715 1.5391507 1.5505635 1.6882376 1.7205543 1.7473726 1.7660615 1.7669999 1.8634833 1.8912068 1.9445433 1.9701972 1.9826678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.13333 7 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141182 -6.5140771 -6.5140729 -6.5119930 -6.5119822 -6.5116707 -6.5116671 -6.5045773 -6.5045753 -6.5045572 -6.5044663 -5.7619072 -5.7619020 -3.3039016 -3.3038932 -3.2772141 -3.2772096 -3.2564943 -3.2564934 -1.5153439 -1.5146728 -1.5096633 -1.5087737 -1.5086757 -1.5081858 -1.5061619 -1.5051677 -1.5030132 -1.5029519 -1.5026176 -1.5024510 -1.5023861 -1.5021754 -1.5015991 -1.5013968 -1.4996173 -1.4980266 -1.4977064 -1.4963055 -0.3044884 -0.1091330 -0.0863435 -0.0541916 0.1889966 0.2682889 0.3412942 0.3914093 0.4176437 0.4627377 0.4901280 0.4983733 0.5059692 0.5107966 0.5122128 0.5250808 0.5538321 0.5544217 0.6602888 0.7009451 0.8129266 0.8376380 0.8944392 0.9244309 0.9332447 0.9361781 1.0488880 1.0954764 1.2311705 1.2767862 1.2862529 1.3028172 1.3192789 1.3432761 1.3505133 1.3953059 1.4346091 1.4404896 1.4620332 1.4969250 1.5010314 1.5330069 1.5492677 1.5650437 1.6923208 1.7284001 1.7441008 1.7981780 1.8131042 1.8698984 1.8961156 1.9212308 1.9575952 1.9605278 1.9781784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15556 8 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141402 -6.5141369 -6.5140918 -6.5140851 -6.5119940 -6.5119834 -6.5116701 -6.5116662 -6.5045751 -6.5045734 -6.5045560 -6.5044680 -5.7619034 -5.7618984 -3.3039689 -3.3039602 -3.2772081 -3.2772033 -3.2564887 -3.2564880 -1.5149990 -1.5144257 -1.5098663 -1.5084627 -1.5082976 -1.5082472 -1.5063472 -1.5053317 -1.5029150 -1.5028507 -1.5027412 -1.5026748 -1.5022765 -1.5022273 -1.5017292 -1.5015824 -1.4995687 -1.4980200 -1.4976522 -1.4963107 -0.2976073 -0.1035783 -0.0803996 -0.0486750 0.1963666 0.2739279 0.3427222 0.3931818 0.4228016 0.4648575 0.4869675 0.4870473 0.4989611 0.5088178 0.5118979 0.5245767 0.5511222 0.5535848 0.6489907 0.7007375 0.7847050 0.8138954 0.8605012 0.9197489 0.9319554 0.9411239 1.0548425 1.0676061 1.2089825 1.2775714 1.2829339 1.2855640 1.2960919 1.3440279 1.3613162 1.3999846 1.4365164 1.4426466 1.4671447 1.5115368 1.5420563 1.5471224 1.5702893 1.5998773 1.6612920 1.7286704 1.7710122 1.8175523 1.8603372 1.8611290 1.8738273 1.9385228 1.9440043 1.9541058 1.9554600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2355.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.17778 9 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141439 -6.5141381 -6.5140985 -6.5140906 -6.5119931 -6.5119830 -6.5116717 -6.5116703 -6.5045752 -6.5045709 -6.5045543 -6.5044700 -5.7618992 -5.7618943 -3.3040407 -3.3040338 -3.2772011 -3.2771969 -3.2564828 -3.2564819 -1.5145348 -1.5141592 -1.5100339 -1.5086738 -1.5076667 -1.5076576 -1.5064439 -1.5055055 -1.5029364 -1.5028824 -1.5027851 -1.5026248 -1.5023282 -1.5022630 -1.5018331 -1.5017575 -1.4995154 -1.4980187 -1.4975919 -1.4963082 -0.2896890 -0.0973078 -0.0735876 -0.0423709 0.2048093 0.2802518 0.3440754 0.3949643 0.4283482 0.4641921 0.4672361 0.4830665 0.4992484 0.5070200 0.5116453 0.5237932 0.5462503 0.5533674 0.6413713 0.7008005 0.7577663 0.7885874 0.8276407 0.9178133 0.9294962 0.9458677 1.0392930 1.0613259 1.1854484 1.2613886 1.2642699 1.2734587 1.2737590 1.3489973 1.3974068 1.4053652 1.4376961 1.4517981 1.4727673 1.5227248 1.5435622 1.5860779 1.6061414 1.6306738 1.6411440 1.7121616 1.8147711 1.8158345 1.8414023 1.8417055 1.9077104 1.9308287 1.9408826 1.9472227 1.9730284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20000 10 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141486 -6.5141317 -6.5141083 -6.5141005 -6.5119919 -6.5119877 -6.5116733 -6.5116697 -6.5045700 -6.5045694 -6.5045557 -6.5044719 -5.7618946 -5.7618901 -3.3041175 -3.3041124 -3.2771944 -3.2771895 -3.2564757 -3.2564754 -1.5139931 -1.5137736 -1.5101978 -1.5089276 -1.5070806 -1.5070572 -1.5065796 -1.5056584 -1.5031253 -1.5030525 -1.5028397 -1.5024148 -1.5023818 -1.5020416 -1.5019080 -1.5018317 -1.4994538 -1.4981014 -1.4975196 -1.4963008 -0.2807454 -0.0904023 -0.0659333 -0.0353147 0.2142944 0.2871078 0.3452301 0.3966309 0.4339668 0.4389728 0.4698953 0.4780969 0.4987273 0.5058442 0.5113188 0.5225436 0.5394063 0.5531493 0.6368570 0.7010408 0.7332939 0.7640738 0.7964307 0.9165252 0.9247820 0.9498164 1.0120990 1.0681805 1.1627172 1.2318826 1.2429652 1.2533767 1.2731510 1.3556697 1.4114652 1.4309195 1.4508305 1.4618623 1.4794927 1.5323235 1.5376628 1.6030567 1.6254299 1.6302771 1.6859420 1.7110738 1.7987837 1.8090036 1.8184973 1.8560421 1.9096273 1.9192471 1.9496710 1.9567519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.22222 11 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141606 -6.5141406 -6.5141216 -6.5141192 -6.5119907 -6.5119874 -6.5116722 -6.5116693 -6.5045656 -6.5045654 -6.5045546 -6.5044741 -5.7618899 -5.7618855 -3.3042006 -3.3041940 -3.2771864 -3.2771819 -3.2564685 -3.2564685 -1.5135902 -1.5134124 -1.5103726 -1.5092154 -1.5068078 -1.5065590 -1.5064310 -1.5058751 -1.5032664 -1.5032490 -1.5028145 -1.5025324 -1.5023945 -1.5019653 -1.5018727 -1.5018325 -1.4993878 -1.4981005 -1.4974417 -1.4963000 -0.2707920 -0.0829736 -0.0574708 -0.0275487 0.2247842 0.2941885 0.3460335 0.3980083 0.4128237 0.4391099 0.4720679 0.4729239 0.4971138 0.5054611 0.5107479 0.5201419 0.5307992 0.5529073 0.6346522 0.7014140 0.7122676 0.7418532 0.7674341 0.9145087 0.9162718 0.9522306 0.9876847 1.0752743 1.1424039 1.2003050 1.2237560 1.2371054 1.2747010 1.3630789 1.4182850 1.4401290 1.4727494 1.4858499 1.4872566 1.5312164 1.5413727 1.5825829 1.6171128 1.6695759 1.7317970 1.7332083 1.7803955 1.7815473 1.7944793 1.8698845 1.8954874 1.9188440 1.9340630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2458.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.24444 12 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141529 -6.5141312 -6.5141266 -6.5119841 -6.5119829 -6.5116697 -6.5116678 -6.5045627 -6.5045594 -6.5045520 -6.5044761 -5.7618850 -5.7618808 -3.3042848 -3.3042783 -3.2771778 -3.2771740 -3.2564610 -3.2564609 -1.5132362 -1.5130431 -1.5104551 -1.5093756 -1.5069610 -1.5060724 -1.5059196 -1.5058420 -1.5034260 -1.5034188 -1.5027718 -1.5027667 -1.5025558 -1.5019373 -1.5017872 -1.5015375 -1.4993147 -1.4981292 -1.4973013 -1.4962666 -0.2598479 -0.0751712 -0.0482444 -0.0191333 0.2362290 0.3007612 0.3463437 0.3874809 0.3988407 0.4428092 0.4649746 0.4765022 0.4947424 0.5053579 0.5097618 0.5133799 0.5237403 0.5526173 0.6340666 0.6953364 0.7019157 0.7230220 0.7412593 0.9025722 0.9107716 0.9522723 0.9674229 1.0825710 1.1257302 1.1682892 1.2080932 1.2255348 1.2778603 1.3705975 1.4258437 1.4461778 1.4843044 1.4901978 1.4958399 1.5432530 1.5504007 1.5796716 1.5967946 1.6888152 1.7307587 1.7712567 1.7739445 1.7800188 1.7922174 1.8580952 1.8717696 1.9100875 1.9572286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26667 13 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141790 -6.5141612 -6.5141436 -6.5141298 -6.5119871 -6.5119830 -6.5116689 -6.5116682 -6.5045589 -6.5045556 -6.5045488 -6.5044808 -5.7618801 -5.7618764 -3.3043696 -3.3043638 -3.2771717 -3.2771660 -3.2564540 -3.2564538 -1.5128604 -1.5127340 -1.5106646 -1.5096312 -1.5071460 -1.5062644 -1.5053167 -1.5051103 -1.5036310 -1.5035887 -1.5029476 -1.5027206 -1.5027122 -1.5019899 -1.5015501 -1.5012879 -1.4992533 -1.4981350 -1.4972472 -1.4962638 -0.2479385 -0.0672024 -0.0383128 -0.0101478 0.2485548 0.3047523 0.3459969 0.3658459 0.3987102 0.4433334 0.4570216 0.4807667 0.4919561 0.5015503 0.5048940 0.5082101 0.5202176 0.5522474 0.6346229 0.6825797 0.7025642 0.7083405 0.7185664 0.8839411 0.9046017 0.9491255 0.9510669 1.0901827 1.1135225 1.1365481 1.1970636 1.2191482 1.2823156 1.3774890 1.4341204 1.4516493 1.4690828 1.4962331 1.5048653 1.5445808 1.5596429 1.5747183 1.6143761 1.6774123 1.7025300 1.7496082 1.7937260 1.8091267 1.8321688 1.8489821 1.8657330 1.8841276 1.9881064 1.9933755 1.9971439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2048.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.28889 14 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141644 -6.5141565 -6.5141539 -6.5119851 -6.5119834 -6.5116669 -6.5116661 -6.5045520 -6.5045505 -6.5045499 -6.5044828 -5.7618752 -5.7618719 -3.3044519 -3.3044478 -3.2771634 -3.2771582 -3.2564472 -3.2564445 -1.5125122 -1.5124582 -1.5107836 -1.5099052 -1.5072927 -1.5064685 -1.5047507 -1.5046902 -1.5037914 -1.5037346 -1.5031113 -1.5029738 -1.5026273 -1.5019691 -1.5012830 -1.5010223 -1.4991770 -1.4980891 -1.4971816 -1.4962619 -0.2350964 -0.0593494 -0.0277553 -0.0006907 0.2616000 0.3011435 0.3448333 0.3537063 0.3969088 0.4380122 0.4488420 0.4844435 0.4888828 0.4916755 0.5036080 0.5061241 0.5173145 0.5517972 0.6359359 0.6735262 0.6982556 0.7000416 0.7033812 0.8625226 0.8956498 0.9368433 0.9422783 1.0984152 1.1054630 1.1061643 1.1913416 1.2179490 1.2879063 1.3827375 1.4385657 1.4431208 1.4620361 1.5079863 1.5134545 1.5369717 1.5550371 1.5692952 1.6536595 1.6616034 1.6726360 1.7308120 1.7827051 1.8279390 1.8426783 1.8644606 1.8731217 1.9041790 1.9731627 1.9753492 1.9921683 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2417.348 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.31111 15 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141823 -6.5141715 -6.5141655 -6.5141579 -6.5119816 -6.5119811 -6.5116658 -6.5116637 -6.5045477 -6.5045457 -6.5045455 -6.5044857 -5.7618705 -5.7618674 -3.3045333 -3.3045270 -3.2771552 -3.2771503 -3.2564390 -3.2564388 -1.5121821 -1.5121736 -1.5107529 -1.5100791 -1.5073920 -1.5066596 -1.5041990 -1.5041568 -1.5039541 -1.5036966 -1.5033298 -1.5030873 -1.5025150 -1.5019473 -1.5009701 -1.5006872 -1.4991328 -1.4981106 -1.4970915 -1.4962561 -0.2213619 -0.0519967 -0.0166718 0.0091033 0.2742121 0.2886329 0.3427071 0.3540788 0.3923812 0.4249774 0.4416113 0.4804191 0.4855126 0.4938440 0.5012882 0.5035881 0.5142827 0.5512533 0.6377703 0.6674297 0.6862805 0.6927748 0.7044035 0.8405223 0.8839558 0.9233931 0.9317112 1.0752993 1.1035049 1.1076697 1.1910371 1.2214219 1.2945810 1.3848100 1.4109478 1.4528270 1.4686402 1.5183786 1.5189270 1.5277895 1.5422460 1.5794260 1.6285300 1.6442327 1.6971401 1.7266753 1.7628548 1.8092551 1.8263097 1.8897672 1.9065096 1.9485169 1.9548636 1.9613032 1.9846696 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 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)) : 0.230 2066.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.33333 16 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141912 -6.5141836 -6.5141800 -6.5141719 -6.5119903 -6.5119869 -6.5116650 -6.5116635 -6.5045464 -6.5045462 -6.5045448 -6.5044940 -5.7618662 -5.7618633 -3.3046115 -3.3046040 -3.2771484 -3.2771438 -3.2564342 -3.2564329 -1.5120884 -1.5119105 -1.5108788 -1.5103728 -1.5075274 -1.5068440 -1.5042207 -1.5041553 -1.5039047 -1.5036254 -1.5032814 -1.5030418 -1.5024870 -1.5019635 -1.5007107 -1.5004787 -1.4990661 -1.4981449 -1.4972107 -1.4963896 -0.2067925 -0.0456551 -0.0052013 0.0190531 0.2675250 0.2922551 0.3395204 0.3613545 0.3843066 0.4059331 0.4365572 0.4758802 0.4816439 0.4980784 0.4990649 0.5007838 0.5115121 0.5505778 0.6398850 0.6634731 0.6775963 0.6915998 0.7056561 0.8193865 0.8699126 0.9104601 0.9179101 1.0462669 1.1050413 1.1182674 1.1956150 1.2287220 1.3022658 1.3818986 1.3827800 1.4632477 1.4749946 1.5175720 1.5184905 1.5243526 1.5400622 1.5900492 1.6075664 1.6197024 1.6887001 1.7412684 1.7607832 1.7990431 1.8002903 1.8964441 1.9209436 1.9370814 1.9576434 1.9789585 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35556 17 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141956 -6.5141853 -6.5141841 -6.5141759 -6.5119910 -6.5119876 -6.5116650 -6.5116635 -6.5045440 -6.5045434 -6.5045415 -6.5044991 -5.7618618 -5.7618594 -3.3046801 -3.3046743 -3.2771398 -3.2771384 -3.2564283 -3.2564264 -1.5119597 -1.5117420 -1.5108033 -1.5104546 -1.5076509 -1.5069913 -1.5043147 -1.5042475 -1.5038762 -1.5037292 -1.5027279 -1.5026812 -1.5024601 -1.5019778 -1.5004728 -1.5002203 -1.4990270 -1.4982366 -1.4971344 -1.4963865 -0.1914573 -0.0409667 0.0064795 0.0289274 0.2512562 0.3070568 0.3352650 0.3713879 0.3730339 0.3838514 0.4339648 0.4718279 0.4770776 0.4945389 0.4979305 0.5006159 0.5119549 0.5497726 0.6421572 0.6609847 0.6739133 0.6942114 0.7072095 0.8000042 0.8541120 0.8985016 0.9016663 1.0185758 1.1101453 1.1304053 1.2042816 1.2390233 1.3109303 1.3551016 1.3730478 1.4743705 1.4774504 1.5124631 1.5157064 1.5203555 1.5387225 1.5971472 1.6011406 1.6038959 1.6736569 1.7198266 1.7647673 1.7744466 1.8247457 1.8810830 1.9142766 1.9255001 1.9430108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37778 18 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5141931 -6.5141905 -6.5141848 -6.5119911 -6.5119877 -6.5116632 -6.5116622 -6.5045414 -6.5045409 -6.5045383 -6.5045023 -5.7618581 -5.7618560 -3.3047434 -3.3047379 -3.2771340 -3.2771325 -3.2564232 -3.2564211 -1.5119795 -1.5116428 -1.5106890 -1.5105103 -1.5077488 -1.5071359 -1.5044266 -1.5043601 -1.5040038 -1.5039192 -1.5024584 -1.5023746 -1.5022209 -1.5019111 -1.5002234 -1.4999987 -1.4989440 -1.4982696 -1.4970661 -1.4964019 -0.1754513 -0.0386660 0.0181254 0.0384193 0.2377203 0.3228330 0.3300744 0.3599012 0.3606755 0.3826821 0.4332374 0.4670324 0.4717197 0.4913326 0.4951706 0.4967570 0.5166398 0.5488034 0.6444400 0.6593934 0.6747360 0.6999467 0.7091210 0.7828860 0.8372240 0.8838040 0.8882138 0.9924357 1.1182259 1.1440893 1.2160917 1.2514915 1.3205969 1.3282065 1.3590310 1.4715356 1.4861450 1.5046771 1.5137319 1.5143112 1.5325718 1.5991207 1.6015099 1.6126301 1.6583635 1.6989240 1.7495426 1.7532406 1.8544298 1.8612933 1.8969575 1.9268991 1.9307442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40000 19 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142125 -6.5142026 -6.5141945 -6.5141819 -6.5119893 -6.5119871 -6.5116590 -6.5116523 -6.5045390 -6.5045385 -6.5045364 -6.5045065 -5.7618545 -5.7618531 -3.3047964 -3.3047933 -3.2771276 -3.2771268 -3.2564180 -3.2564174 -1.5120157 -1.5116053 -1.5104643 -1.5104335 -1.5078202 -1.5071537 -1.5045933 -1.5045113 -1.5041612 -1.5041441 -1.5024094 -1.5021879 -1.5018383 -1.5017108 -1.4999201 -1.4997222 -1.4989004 -1.4982558 -1.4969150 -1.4964322 -0.1588989 -0.0394489 0.0294239 0.0471397 0.2285652 0.3242774 0.3374967 0.3390561 0.3463881 0.3946303 0.4337190 0.4608072 0.4658820 0.4888233 0.4906643 0.4926378 0.5220359 0.5476412 0.6466619 0.6583111 0.6793846 0.7081313 0.7114478 0.7682964 0.8199517 0.8650565 0.8803485 0.9680785 1.1288233 1.1592051 1.2300393 1.2653183 1.3022911 1.3312359 1.3416723 1.4593100 1.4832315 1.4985197 1.4992902 1.5222857 1.5360278 1.6073983 1.6089076 1.6241959 1.6431457 1.6793554 1.7259319 1.7414959 1.8416883 1.8614117 1.8763297 1.9112201 1.9635944 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3746.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2043.355 Mflops Seclr4(Backtransform (CPU)) : 0.020 557.078 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.42222 20 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142088 -6.5142066 -6.5141859 -6.5119902 -6.5119885 -6.5116566 -6.5116486 -6.5045362 -6.5045358 -6.5045250 -6.5045004 -5.7618517 -5.7618506 -3.3048414 -3.3048387 -3.2771227 -3.2771225 -3.2564143 -3.2564125 -1.5120452 -1.5117543 -1.5104141 -1.5103401 -1.5078647 -1.5072570 -1.5046700 -1.5045645 -1.5043331 -1.5042654 -1.5023891 -1.5021659 -1.5015453 -1.5014066 -1.4997301 -1.4995542 -1.4987764 -1.4982760 -1.4966921 -1.4964123 -0.1419663 -0.0437708 0.0399692 0.0546094 0.2245590 0.3150210 0.3184013 0.3337308 0.3554843 0.4068953 0.4350004 0.4528127 0.4600762 0.4832446 0.4870685 0.4904095 0.5270174 0.5462930 0.6487153 0.6574595 0.6870647 0.7142555 0.7179367 0.7562088 0.8031283 0.8460520 0.8755628 0.9457644 1.1416011 1.1756307 1.2448430 1.2774696 1.2795644 1.3230271 1.3428300 1.4445750 1.4609522 1.4783187 1.5114416 1.5327879 1.5472705 1.6163498 1.6203463 1.6280920 1.6342948 1.6624325 1.7044470 1.7297535 1.8241092 1.8552268 1.8585072 1.8967280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44444 21 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142147 -6.5142131 -6.5141987 -6.5119907 -6.5119885 -6.5116582 -6.5116502 -6.5045388 -6.5045354 -6.5045223 -6.5045044 -5.7618497 -5.7618489 -3.3048762 -3.3048749 -3.2771196 -3.2771195 -3.2564115 -3.2564102 -1.5120623 -1.5118778 -1.5103340 -1.5102727 -1.5079547 -1.5074521 -1.5047253 -1.5046195 -1.5045062 -1.5044802 -1.5023576 -1.5021836 -1.5012992 -1.5012025 -1.4996054 -1.4994966 -1.4987026 -1.4983196 -1.4966398 -1.4964405 -0.1248787 -0.0516626 0.0492642 0.0602846 0.2258821 0.2937958 0.3131901 0.3229389 0.3718791 0.4192269 0.4368797 0.4429286 0.4546775 0.4746712 0.4859792 0.4885423 0.5313457 0.5447115 0.6505569 0.6566473 0.6970843 0.7176035 0.7279465 0.7463649 0.7882012 0.8273283 0.8743849 0.9258146 1.1563106 1.1931592 1.2538320 1.2578529 1.2928201 1.3058655 1.3553496 1.4289868 1.4408790 1.4572156 1.5246248 1.5439231 1.5615785 1.6139069 1.6218221 1.6329864 1.6331688 1.6580863 1.6862984 1.7180059 1.8099795 1.8353892 1.8556104 1.8838019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46667 22 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142262 -6.5142262 -6.5142260 -6.5119912 -6.5119911 -6.5116602 -6.5116590 -6.5045403 -6.5045398 -6.5045208 -6.5045097 -5.7618484 -5.7618479 -3.3049011 -3.3049005 -3.2771176 -3.2771175 -3.2564096 -3.2564092 -1.5121342 -1.5119841 -1.5103076 -1.5102523 -1.5079996 -1.5078688 -1.5048006 -1.5047604 -1.5046896 -1.5046387 -1.5023312 -1.5022320 -1.5011747 -1.5011220 -1.4995220 -1.4994683 -1.4986396 -1.4984521 -1.4966180 -1.4964944 -0.1079398 -0.0627195 0.0567463 0.0636238 0.2322030 0.2743260 0.3094969 0.3148042 0.3879705 0.4312514 0.4314112 0.4392910 0.4498777 0.4650516 0.4854681 0.4870813 0.5350093 0.5428561 0.6521709 0.6557596 0.7087041 0.7215672 0.7344349 0.7383417 0.7789175 0.8094703 0.8771431 0.9085925 1.1727704 1.2115206 1.2314623 1.2608326 1.2977342 1.3027078 1.3687445 1.4132790 1.4260631 1.4385871 1.5376955 1.5534979 1.5774724 1.6024956 1.6196423 1.6196592 1.6452733 1.6679776 1.6733332 1.7057245 1.8012499 1.8183108 1.8553181 1.8728016 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 92 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 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48889 23 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142278 -6.5142278 -6.5142276 -6.5119912 -6.5119912 -6.5116597 -6.5116593 -6.5045398 -6.5045396 -6.5045172 -6.5045136 -5.7618476 -5.7618474 -3.3049128 -3.3049126 -3.2771165 -3.2771165 -3.2564085 -3.2564084 -1.5121090 -1.5120583 -1.5102591 -1.5102401 -1.5079828 -1.5079391 -1.5047927 -1.5047555 -1.5047499 -1.5047094 -1.5022946 -1.5022612 -1.5010747 -1.5010575 -1.4994571 -1.4994394 -1.4985729 -1.4985106 -1.4965726 -1.4965314 -0.0915569 -0.0762630 0.0618651 0.0642068 0.2428737 0.2571485 0.3081665 0.3098377 0.4034533 0.4179927 0.4422338 0.4432425 0.4457449 0.4545198 0.4855148 0.4860631 0.5380871 0.5406727 0.6535638 0.6547492 0.7209175 0.7262365 0.7313628 0.7317517 0.7813654 0.7933967 0.8838999 0.8944904 1.1908504 1.2104436 1.2302703 1.2482535 1.3022452 1.3061114 1.3829501 1.3978502 1.4201816 1.4250808 1.5494944 1.5564322 1.5938733 1.5989391 1.6064138 1.6090573 1.6560262 1.6647099 1.6804237 1.6931855 1.7997076 1.8057986 1.8582104 1.8641502 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 565.366 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.00000 24 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140972 -6.5140518 -6.5140462 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045888 -6.5045865 -6.5045669 -6.5044641 -5.7619189 -5.7619133 -3.3037025 -3.3036923 -3.2772349 -3.2772287 -3.2565122 -3.2565120 -1.5164463 -1.5157776 -1.5102680 -1.5101203 -1.5091421 -1.5076320 -1.5056594 -1.5046568 -1.5034961 -1.5030940 -1.5028751 -1.5021350 -1.5021266 -1.5019596 -1.5011749 -1.5010017 -1.4997737 -1.4980373 -1.4979175 -1.4964372 -0.3231125 -0.1317677 -0.0969991 -0.0694387 0.1689154 0.2518811 0.3385061 0.3717238 0.4151113 0.4567287 0.4961894 0.4962024 0.5146046 0.5173877 0.5255691 0.5428455 0.5559180 0.5596121 0.6975325 0.7509203 0.8621696 0.9176474 0.9197945 0.9495768 1.0252913 1.0337584 1.0503586 1.1274266 1.1775838 1.2764521 1.2783891 1.3250275 1.3272983 1.3355801 1.3829829 1.3937600 1.4120425 1.4137345 1.4568709 1.4927614 1.5177164 1.5510437 1.5543762 1.5590134 1.5727942 1.6104263 1.6155130 1.6394010 1.6938642 1.9312098 1.9346406 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)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.02222 25 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140955 -6.5140524 -6.5140508 -6.5119979 -6.5119854 -6.5116753 -6.5116732 -6.5045892 -6.5045861 -6.5045669 -6.5044643 -5.7619186 -5.7619130 -3.3037083 -3.3036985 -3.2772346 -3.2772281 -3.2565118 -3.2565115 -1.5164109 -1.5157318 -1.5102380 -1.5100742 -1.5091600 -1.5076706 -1.5056685 -1.5047234 -1.5034851 -1.5030827 -1.5028739 -1.5021263 -1.5021137 -1.5020524 -1.5011878 -1.5010265 -1.4997683 -1.4980523 -1.4979137 -1.4964363 -0.3225795 -0.1313079 -0.0965442 -0.0690045 0.1694923 0.2523415 0.3386701 0.3720364 0.4154209 0.4569024 0.4961043 0.4962692 0.5144774 0.5171724 0.5255716 0.5422949 0.5557810 0.5595405 0.6974252 0.7467084 0.8620935 0.9169957 0.9181944 0.9475056 1.0175503 1.0357862 1.0429177 1.1334843 1.1758262 1.2821107 1.2831663 1.3226644 1.3304477 1.3330160 1.3834702 1.3941212 1.4117463 1.4146139 1.4581047 1.4874149 1.5088691 1.5351756 1.5527849 1.5583659 1.5808896 1.6135722 1.6341371 1.6496802 1.7026689 1.9027788 1.9568501 1.9880657 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) : 0.1 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 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 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.04444 26 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5140993 -6.5140569 -6.5140534 -6.5119983 -6.5119851 -6.5116745 -6.5116734 -6.5045877 -6.5045853 -6.5045664 -6.5044650 -5.7619175 -5.7619121 -3.3037251 -3.3037161 -3.2772328 -3.2772266 -3.2565104 -3.2565099 -1.5163053 -1.5156493 -1.5101089 -1.5099661 -1.5092357 -1.5077211 -1.5057667 -1.5047542 -1.5034445 -1.5030682 -1.5028578 -1.5021541 -1.5021297 -1.5020756 -1.5012317 -1.5010728 -1.4997533 -1.4980503 -1.4978969 -1.4964332 -0.3209812 -0.1299311 -0.0951813 -0.0677025 0.1712217 0.2537201 0.3391538 0.3729658 0.4163471 0.4574176 0.4958349 0.4964687 0.5141349 0.5165320 0.5255715 0.5404697 0.5554174 0.5593145 0.6969880 0.7352170 0.8617287 0.9071716 0.9198079 0.9434561 0.9999752 1.0229748 1.0383995 1.1507236 1.1701564 1.2898794 1.3003152 1.3079850 1.3348728 1.3392531 1.3849954 1.3953048 1.4114393 1.4167991 1.4534456 1.4806416 1.4972315 1.5109904 1.5381650 1.5558336 1.5987144 1.6356878 1.6669174 1.6748864 1.7207186 1.8751906 1.9505031 1.9870085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.06667 27 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5140990 -6.5140571 -6.5140517 -6.5119957 -6.5119850 -6.5116729 -6.5116711 -6.5045836 -6.5045836 -6.5045647 -6.5044654 -5.7619158 -5.7619103 -3.3037535 -3.3037443 -3.2772296 -3.2772236 -3.2565073 -3.2565070 -1.5161326 -1.5154412 -1.5098726 -1.5096909 -1.5092495 -1.5077899 -1.5058214 -1.5047733 -1.5033538 -1.5030484 -1.5027942 -1.5022140 -1.5021260 -1.5020755 -1.5012900 -1.5011245 -1.4997170 -1.4980509 -1.4978428 -1.4964258 -0.3183189 -0.1276441 -0.0929134 -0.0655367 0.1740984 0.2560089 0.3399313 0.3744768 0.4178795 0.4582592 0.4953132 0.4968064 0.5136558 0.5154914 0.5255637 0.5368597 0.5549353 0.5588600 0.6955354 0.7196543 0.8605766 0.8892936 0.9224270 0.9399436 0.9777021 0.9951399 1.0413421 1.1596259 1.1768896 1.2876354 1.2969273 1.3231452 1.3316012 1.3480417 1.3883625 1.3946407 1.4165379 1.4199258 1.4525098 1.4593049 1.4891225 1.5086123 1.5167124 1.5553043 1.6222363 1.6701994 1.7046071 1.7047397 1.7339068 1.8576974 1.9265392 1.9815810 1.9981127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.08889 28 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141250 -6.5141072 -6.5140650 -6.5140645 -6.5119969 -6.5119863 -6.5116734 -6.5116713 -6.5045825 -6.5045819 -6.5045647 -6.5044673 -5.7619135 -5.7619082 -3.3037935 -3.3037859 -3.2772259 -3.2772200 -3.2565039 -3.2565038 -1.5159652 -1.5152538 -1.5095914 -1.5094877 -1.5094142 -1.5079530 -1.5059532 -1.5049208 -1.5032808 -1.5030435 -1.5027182 -1.5023322 -1.5022008 -1.5021533 -1.5013940 -1.5012467 -1.4997015 -1.4980534 -1.4978093 -1.4964184 -0.3145953 -0.1244601 -0.0897496 -0.0625145 0.1781144 0.2591914 0.3409602 0.3765134 0.4199941 0.4593976 0.4944238 0.4972648 0.5130892 0.5140406 0.5254992 0.5306357 0.5544584 0.5580598 0.6893979 0.7066773 0.8573854 0.8655242 0.9259083 0.9345671 0.9573721 0.9631468 1.0449354 1.1434253 1.2092454 1.2691828 1.3021437 1.3169324 1.3397845 1.3476117 1.3862581 1.3930032 1.4241672 1.4337812 1.4459328 1.4667800 1.4726096 1.5010980 1.5235255 1.5547844 1.6522772 1.7097310 1.7226807 1.7398322 1.7442303 1.8566763 1.9050838 1.9580450 1.9894970 1.9939934 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)) : 0.100 3564.008 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= 0.00000 0.04545 0.11111 29 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141298 -6.5141121 -6.5140718 -6.5140700 -6.5119960 -6.5119853 -6.5116745 -6.5116714 -6.5045817 -6.5045786 -6.5045623 -6.5044684 -5.7619107 -5.7619054 -3.3038432 -3.3038355 -3.2772210 -3.2772157 -3.2564997 -3.2564989 -1.5156975 -1.5150226 -1.5095382 -1.5092168 -1.5091205 -1.5080859 -1.5060541 -1.5050479 -1.5031563 -1.5030100 -1.5026925 -1.5024375 -1.5023039 -1.5021648 -1.5015180 -1.5013339 -1.4996559 -1.4980462 -1.4977521 -1.4964078 -0.3098137 -0.1203980 -0.0856999 -0.0586458 0.1832582 0.2632447 0.3421826 0.3789957 0.4226599 0.4607930 0.4930507 0.4978388 0.5120751 0.5126053 0.5210101 0.5253557 0.5540626 0.5567461 0.6752573 0.7024032 0.8380903 0.8502566 0.9215632 0.9276952 0.9317171 0.9483211 1.0492313 1.1218048 1.2444589 1.2519132 1.2982022 1.3053489 1.3378617 1.3381900 1.3719022 1.3972949 1.4263705 1.4512597 1.4592616 1.4605048 1.4893890 1.5052759 1.5413311 1.5539944 1.6881595 1.7050681 1.7507082 1.7561301 1.7843894 1.8623835 1.8973925 1.9326044 1.9678600 1.9765089 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) : 0.1 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 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.13333 30 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141345 -6.5141182 -6.5140774 -6.5140763 -6.5119941 -6.5119834 -6.5116733 -6.5116703 -6.5045786 -6.5045758 -6.5045591 -6.5044683 -5.7619073 -5.7619021 -3.3039017 -3.3038939 -3.2772147 -3.2772101 -3.2564945 -3.2564938 -1.5153639 -1.5147164 -1.5096702 -1.5087720 -1.5086823 -1.5082234 -1.5061673 -1.5051923 -1.5030174 -1.5029741 -1.5026336 -1.5024603 -1.5024432 -1.5021878 -1.5016246 -1.5014404 -1.4996142 -1.4980372 -1.4977014 -1.4963550 -0.3039796 -0.1154852 -0.0807801 -0.0539448 0.1895144 0.2681343 0.3435199 0.3818194 0.4258230 0.4623812 0.4910842 0.4984725 0.5051645 0.5116880 0.5122741 0.5250837 0.5537578 0.5546709 0.6606768 0.7014396 0.8096321 0.8357724 0.8946509 0.9086836 0.9351493 0.9461926 1.0541462 1.0962032 1.2331310 1.2735547 1.2818767 1.3038332 1.3221298 1.3295906 1.3571302 1.4012700 1.4314946 1.4521176 1.4596840 1.4876821 1.5140141 1.5325579 1.5528142 1.5668442 1.6781181 1.7279040 1.7566757 1.7890949 1.8241729 1.8622499 1.8921780 1.9248848 1.9434987 1.9662567 1.9861772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.15556 31 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141405 -6.5141303 -6.5140884 -6.5140838 -6.5119930 -6.5119826 -6.5116720 -6.5116690 -6.5045760 -6.5045732 -6.5045558 -6.5044685 -5.7619034 -5.7618984 -3.3039685 -3.3039602 -3.2772079 -3.2772038 -3.2564888 -3.2564880 -1.5150058 -1.5144244 -1.5098382 -1.5084417 -1.5082869 -1.5082132 -1.5063069 -1.5053516 -1.5029559 -1.5028537 -1.5026932 -1.5026265 -1.5023482 -1.5022412 -1.5017438 -1.5015633 -1.4995654 -1.4980296 -1.4976451 -1.4963100 -0.2970997 -0.1097597 -0.0750109 -0.0484313 0.1968628 0.2738078 0.3448730 0.3848557 0.4293904 0.4640497 0.4868924 0.4884837 0.4991049 0.5090506 0.5121145 0.5246156 0.5514895 0.5535171 0.6493084 0.7012469 0.7813209 0.8147054 0.8607314 0.9014953 0.9400722 0.9451652 1.0594337 1.0685505 1.2113993 1.2700918 1.2716398 1.2949134 1.3025367 1.3351413 1.3620446 1.4058121 1.4389461 1.4488378 1.4648600 1.5122381 1.5447436 1.5494403 1.5691961 1.6019193 1.6507477 1.7415540 1.7696143 1.8152798 1.8459758 1.8642081 1.8779190 1.9265962 1.9419358 1.9607334 1.9671211 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.17778 32 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141438 -6.5141374 -6.5140984 -6.5140903 -6.5119930 -6.5119828 -6.5116693 -6.5116677 -6.5045727 -6.5045704 -6.5045538 -6.5044702 -5.7618991 -5.7618944 -3.3040407 -3.3040338 -3.2772011 -3.2771965 -3.2564825 -3.2564819 -1.5145126 -1.5141114 -1.5100263 -1.5086816 -1.5076648 -1.5076559 -1.5064314 -1.5054984 -1.5029847 -1.5028760 -1.5027219 -1.5026211 -1.5023373 -1.5021856 -1.5018490 -1.5017192 -1.4995081 -1.4980232 -1.4975817 -1.4963070 -0.2891829 -0.1032738 -0.0684189 -0.0421313 0.2052782 0.2801828 0.3461218 0.3879559 0.4331952 0.4643378 0.4655754 0.4853807 0.4993685 0.5071598 0.5120472 0.5238506 0.5467883 0.5533050 0.6416208 0.7013514 0.7544487 0.7906163 0.8278823 0.8979539 0.9434134 0.9447806 1.0402970 1.0650977 1.1886019 1.2498914 1.2588312 1.2747607 1.2873806 1.3393645 1.3979252 1.4111313 1.4476828 1.4492575 1.4709480 1.5266998 1.5448926 1.5851931 1.5947659 1.6351238 1.6432315 1.7219635 1.8053230 1.8179353 1.8237954 1.8586918 1.9056018 1.9153696 1.9447258 1.9634968 1.9730490 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.20000 33 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141518 -6.5141369 -6.5141081 -6.5141065 -6.5119916 -6.5119868 -6.5116694 -6.5116676 -6.5045686 -6.5045685 -6.5045512 -6.5044699 -5.7618945 -5.7618900 -3.3041187 -3.3041125 -3.2771933 -3.2771888 -3.2564756 -3.2564739 -1.5140212 -1.5137244 -1.5101934 -1.5089655 -1.5071565 -1.5070676 -1.5065835 -1.5056922 -1.5031570 -1.5030570 -1.5027863 -1.5024756 -1.5023770 -1.5019915 -1.5019759 -1.5017800 -1.4994398 -1.4981021 -1.4974483 -1.4962868 -0.2802412 -0.0961003 -0.0610385 -0.0350804 0.2147296 0.2871175 0.3471170 0.3909447 0.4369171 0.4392736 0.4664008 0.4823211 0.4988093 0.5059799 0.5119216 0.5226093 0.5401944 0.5530901 0.6370511 0.7016313 0.7301418 0.7665953 0.7966822 0.8954392 0.9395865 0.9486740 1.0135427 1.0702548 1.1673011 1.2238560 1.2444706 1.2506122 1.2807895 1.3450834 1.4172246 1.4374590 1.4549771 1.4573988 1.4790859 1.5356837 1.5373565 1.5867712 1.6284532 1.6452625 1.6871519 1.7134271 1.7885339 1.7968460 1.8352697 1.8557274 1.9004347 1.9227851 1.9468648 1.9705855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.22222 34 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141604 -6.5141429 -6.5141199 -6.5141166 -6.5119877 -6.5119843 -6.5116670 -6.5116662 -6.5045638 -6.5045629 -6.5045495 -6.5044720 -5.7618898 -5.7618855 -3.3042005 -3.3041939 -3.2771851 -3.2771811 -3.2564682 -3.2564669 -1.5135728 -1.5133388 -1.5103277 -1.5091727 -1.5068039 -1.5065558 -1.5064212 -1.5058529 -1.5032968 -1.5032158 -1.5027715 -1.5025540 -1.5023963 -1.5020149 -1.5018178 -1.5017258 -1.4993718 -1.4981087 -1.4973476 -1.4962638 -0.2702898 -0.0883396 -0.0529143 -0.0273211 0.2251780 0.2943289 0.3476522 0.3936167 0.4133064 0.4399212 0.4653450 0.4806406 0.4971618 0.5056146 0.5115469 0.5201604 0.5319649 0.5528456 0.6348010 0.7020533 0.7093425 0.7445672 0.7677003 0.8920293 0.9320785 0.9510078 0.9900677 1.0743645 1.1496799 1.1959222 1.2281512 1.2300948 1.2799763 1.3518823 1.4240627 1.4516474 1.4679748 1.4764628 1.4950969 1.5237597 1.5468868 1.5756256 1.6370425 1.6679683 1.7271695 1.7290393 1.7679996 1.7826513 1.8108268 1.8619051 1.8988198 1.9171128 1.9457963 1.9993727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1897.401 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.24444 35 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141511 -6.5141316 -6.5141218 -6.5119828 -6.5119825 -6.5116663 -6.5116652 -6.5045596 -6.5045558 -6.5045462 -6.5044705 -5.7618849 -5.7618809 -3.3042848 -3.3042780 -3.2771765 -3.2771737 -3.2564608 -3.2564596 -1.5131739 -1.5130021 -1.5104763 -1.5094088 -1.5069477 -1.5060840 -1.5059035 -1.5057124 -1.5034584 -1.5033918 -1.5027284 -1.5026756 -1.5025292 -1.5018751 -1.5017422 -1.5015112 -1.4992760 -1.4980915 -1.4971837 -1.4962480 -0.2593483 -0.0801333 -0.0440997 -0.0189143 0.2365703 0.3011424 0.3473728 0.3883422 0.3956915 0.4408981 0.4618826 0.4814355 0.4947711 0.5055104 0.5106085 0.5138692 0.5249226 0.5525504 0.6341995 0.6926422 0.7026034 0.7258023 0.7415441 0.8858506 0.9200353 0.9509224 0.9714276 1.0765286 1.1376793 1.1666774 1.2100268 1.2190082 1.2820986 1.3589006 1.4316418 1.4568609 1.4792308 1.4801922 1.4963286 1.5403271 1.5561641 1.5784981 1.6155599 1.6871124 1.7147518 1.7602167 1.7826949 1.7922473 1.7942792 1.8495533 1.8749690 1.9225176 1.9556558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.1 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)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3386.089 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1881.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 1141.651 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.26667 36 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141768 -6.5141582 -6.5141420 -6.5141282 -6.5119808 -6.5119806 -6.5116650 -6.5116631 -6.5045556 -6.5045511 -6.5045426 -6.5044737 -5.7618799 -5.7618763 -3.3043681 -3.3043630 -3.2771690 -3.2771657 -3.2564524 -3.2564522 -1.5128167 -1.5126739 -1.5106076 -1.5096100 -1.5071161 -1.5062617 -1.5052955 -1.5050522 -1.5036290 -1.5035557 -1.5028997 -1.5026785 -1.5026250 -1.5019228 -1.5015113 -1.5012334 -1.4992106 -1.4980869 -1.4970930 -1.4962307 -0.2474419 -0.0716792 -0.0346633 -0.0099390 0.2488292 0.3055599 0.3454553 0.3678761 0.3967392 0.4377746 0.4574979 0.4841639 0.4919804 0.5020840 0.5050246 0.5096606 0.5211130 0.5521728 0.6347244 0.6801110 0.7032793 0.7111557 0.7189046 0.8746798 0.9057787 0.9476001 0.9567168 1.0765684 1.1323660 1.1368221 1.1974023 1.2126649 1.2860549 1.3650865 1.4399478 1.4588023 1.4620496 1.4909269 1.5016570 1.5475308 1.5654645 1.5911594 1.6133207 1.6751793 1.6884878 1.7630550 1.7862800 1.8080508 1.8316228 1.8524948 1.8635285 1.8984371 1.9775774 1.9930935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 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 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.28889 37 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141681 -6.5141545 -6.5141505 -6.5119856 -6.5119833 -6.5116651 -6.5116628 -6.5045553 -6.5045516 -6.5045418 -6.5044792 -5.7618752 -5.7618718 -3.3044532 -3.3044475 -3.2771622 -3.2771582 -3.2564465 -3.2564455 -1.5124728 -1.5124160 -1.5108001 -1.5099132 -1.5072844 -1.5064679 -1.5047198 -1.5045719 -1.5038350 -1.5037135 -1.5031819 -1.5029443 -1.5025867 -1.5019597 -1.5012642 -1.5010033 -1.4991702 -1.4981039 -1.4971397 -1.4962329 -0.2346037 -0.0632589 -0.0246847 -0.0004975 0.2617882 0.3022420 0.3420435 0.3577242 0.3959231 0.4296442 0.4522593 0.4875821 0.4889082 0.4909535 0.5037045 0.5079621 0.5180519 0.5516988 0.6360163 0.6712804 0.6999322 0.7010458 0.7046281 0.8578081 0.8924379 0.9405195 0.9433927 1.0759634 1.1070188 1.1329261 1.1906885 1.2114368 1.2913881 1.3684924 1.4352872 1.4489421 1.4649217 1.5025701 1.5092259 1.5455588 1.5694653 1.5747324 1.6450420 1.6517465 1.6760195 1.7425811 1.7751739 1.8294978 1.8410315 1.8722975 1.8732505 1.9091544 1.9663547 1.9731675 1.9967399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 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 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)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.31111 38 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141728 -6.5141703 -6.5141629 -6.5119858 -6.5119844 -6.5116633 -6.5116615 -6.5045502 -6.5045481 -6.5045400 -6.5044829 -5.7618705 -5.7618674 -3.3045339 -3.3045280 -3.2771544 -3.2771506 -3.2564390 -3.2564388 -1.5121795 -1.5121557 -1.5108579 -1.5101643 -1.5074099 -1.5066582 -1.5042743 -1.5041599 -1.5039902 -1.5037016 -1.5034021 -1.5030743 -1.5025403 -1.5019568 -1.5009876 -1.5007089 -1.4990962 -1.4980980 -1.4970736 -1.4962953 -0.2208743 -0.0552659 -0.0142563 0.0092764 0.2743630 0.2893969 0.3412766 0.3570504 0.3917479 0.4177737 0.4448806 0.4818796 0.4855265 0.4924662 0.5013378 0.5064929 0.5147975 0.5511228 0.6378246 0.6654304 0.6863850 0.6955003 0.7055194 0.8378295 0.8796637 0.9297038 0.9299982 1.0767813 1.0777510 1.1376643 1.1897644 1.2149640 1.2979150 1.3648749 1.4158254 1.4586373 1.4660414 1.5131602 1.5152022 1.5444508 1.5506973 1.5832083 1.6271314 1.6281400 1.7111690 1.7293397 1.7537299 1.8104364 1.8382604 1.8861063 1.9041727 1.9505474 1.9566651 1.9577533 1.9886908 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.33333 39 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141803 -6.5141768 -6.5141705 -6.5119869 -6.5119855 -6.5116621 -6.5116601 -6.5045471 -6.5045458 -6.5045369 -6.5044865 -5.7618660 -5.7618632 -3.3046103 -3.3046040 -3.2771465 -3.2771439 -3.2564327 -3.2564321 -1.5120127 -1.5118997 -1.5108033 -1.5103108 -1.5075269 -1.5068242 -1.5042255 -1.5041273 -1.5038769 -1.5035543 -1.5032886 -1.5030070 -1.5025047 -1.5019873 -1.5007212 -1.5004284 -1.4990353 -1.4981576 -1.4970218 -1.4962936 -0.2063095 -0.0482364 -0.0034862 0.0192015 0.2681402 0.2921038 0.3401045 0.3627066 0.3823948 0.4032122 0.4377189 0.4767333 0.4816686 0.4949621 0.4980863 0.5063639 0.5115284 0.5504251 0.6399361 0.6617667 0.6776437 0.6941647 0.7069253 0.8175344 0.8662356 0.9156844 0.9164938 1.0493481 1.0801684 1.1453741 1.1939861 1.2224257 1.3055183 1.3502600 1.4036720 1.4646692 1.4689501 1.5177669 1.5200645 1.5360136 1.5464879 1.5867676 1.6054448 1.6135379 1.7034286 1.7311806 1.7618652 1.7990439 1.8139796 1.8927334 1.9127762 1.9467025 1.9607975 1.9733424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.35556 40 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141971 -6.5141855 -6.5141847 -6.5141772 -6.5119870 -6.5119860 -6.5116604 -6.5116591 -6.5045432 -6.5045431 -6.5045357 -6.5044903 -5.7618618 -5.7618594 -3.3046799 -3.3046746 -3.2771397 -3.2771374 -3.2564277 -3.2564257 -1.5119639 -1.5116945 -1.5107378 -1.5104648 -1.5076372 -1.5069892 -1.5043231 -1.5042214 -1.5038991 -1.5037789 -1.5027667 -1.5026301 -1.5024156 -1.5019403 -1.5004478 -1.5001819 -1.4989771 -1.4981863 -1.4970070 -1.4963052 -0.1909817 -0.0428594 0.0074924 0.0290410 0.2517673 0.3063835 0.3370785 0.3676870 0.3720709 0.3868051 0.4336289 0.4725025 0.4770873 0.4944280 0.4945166 0.5049251 0.5120223 0.5495844 0.6421809 0.6595872 0.6738016 0.6964820 0.7087003 0.7984575 0.8518178 0.8992909 0.9036040 1.0220851 1.0863493 1.1554696 1.2024056 1.2329040 1.3141545 1.3283729 1.3932356 1.4621908 1.4796307 1.5130228 1.5177431 1.5297590 1.5468707 1.5836473 1.5928142 1.6161284 1.6876466 1.7087510 1.7659493 1.7891752 1.8239424 1.8778817 1.9060844 1.9363917 1.9461675 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.37778 41 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142047 -6.5141942 -6.5141902 -6.5141857 -6.5119898 -6.5119871 -6.5116612 -6.5116591 -6.5045439 -6.5045410 -6.5045317 -6.5044991 -5.7618580 -5.7618560 -3.3047434 -3.3047385 -3.2771331 -3.2771326 -3.2564230 -3.2564211 -1.5119642 -1.5116185 -1.5106530 -1.5105104 -1.5077418 -1.5071438 -1.5044737 -1.5044013 -1.5040753 -1.5039078 -1.5024552 -1.5023508 -1.5022220 -1.5018843 -1.5002098 -1.4999586 -1.4989439 -1.4982579 -1.4969314 -1.4963884 -0.1749850 -0.0399250 0.0184991 0.0384862 0.2381273 0.3201501 0.3341690 0.3493611 0.3699346 0.3831127 0.4322881 0.4676897 0.4717192 0.4913003 0.4920380 0.5003286 0.5166372 0.5485739 0.6444455 0.6582794 0.6743462 0.7018126 0.7109068 0.7813679 0.8365953 0.8813842 0.8923068 0.9962010 1.0951330 1.1675873 1.2140078 1.2455783 1.3041817 1.3237307 1.3793426 1.4582688 1.4887169 1.5055064 1.5061179 1.5193840 1.5502902 1.5868710 1.5935747 1.6255262 1.6722266 1.6870759 1.7535743 1.7649675 1.8513723 1.8587027 1.8993464 1.9299254 1.9338603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.40000 42 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142110 -6.5142018 -6.5141932 -6.5141858 -6.5119896 -6.5119869 -6.5116592 -6.5116560 -6.5045416 -6.5045380 -6.5045283 -6.5045020 -5.7618546 -5.7618531 -3.3047972 -3.3047929 -3.2771280 -3.2771270 -3.2564183 -3.2564165 -1.5120038 -1.5115990 -1.5105185 -1.5104574 -1.5078140 -1.5072091 -1.5045616 -1.5044819 -1.5042205 -1.5040567 -1.5023858 -1.5021993 -1.5018366 -1.5016857 -1.4999349 -1.4997606 -1.4988613 -1.4982781 -1.4968611 -1.4964070 -0.1584442 -0.0401780 0.0292818 0.0471423 0.2288418 0.3233801 0.3293550 0.3414794 0.3538143 0.3949601 0.4325201 0.4615662 0.4658802 0.4883371 0.4888060 0.4954042 0.5217484 0.5473873 0.6466298 0.6574475 0.6785408 0.7094561 0.7136619 0.7666069 0.8209990 0.8627384 0.8835827 0.9719493 1.1062462 1.1814765 1.2276884 1.2596943 1.2798764 1.3341923 1.3620703 1.4498143 1.4783464 1.4967418 1.5070729 1.5099532 1.5596399 1.5957286 1.6015557 1.6359400 1.6577054 1.6669604 1.7409662 1.7419616 1.8398812 1.8544026 1.8859417 1.9141300 1.9639752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 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)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.42222 43 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142086 -6.5142060 -6.5141904 -6.5119908 -6.5119891 -6.5116587 -6.5116540 -6.5045424 -6.5045358 -6.5045251 -6.5045048 -5.7618518 -5.7618507 -3.3048415 -3.3048388 -3.2771239 -3.2771224 -3.2564144 -3.2564130 -1.5120365 -1.5117688 -1.5104471 -1.5104081 -1.5078938 -1.5073027 -1.5046255 -1.5045507 -1.5044342 -1.5042148 -1.5023695 -1.5021616 -1.5015472 -1.5014417 -1.4997571 -1.4996313 -1.4987791 -1.4982967 -1.4968159 -1.4964292 -0.1415278 -0.0440982 0.0394747 0.0545256 0.2246428 0.3090762 0.3188604 0.3393047 0.3566228 0.4071822 0.4335313 0.4538652 0.4600732 0.4825335 0.4870644 0.4915950 0.5265438 0.5459925 0.6486462 0.6567991 0.6855346 0.7170818 0.7185601 0.7542269 0.8057223 0.8439989 0.8782395 0.9495973 1.1194050 1.1968481 1.2411570 1.2573613 1.2744157 1.3432076 1.3453736 1.4366040 1.4573164 1.4772307 1.5156150 1.5187912 1.5717427 1.6050025 1.6100475 1.6423038 1.6457132 1.6529468 1.7204542 1.7286371 1.8231946 1.8467526 1.8705009 1.8994006 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) : 0.1 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 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.44444 44 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142177 -6.5142153 -6.5142014 -6.5119914 -6.5119904 -6.5116609 -6.5116567 -6.5045423 -6.5045365 -6.5045266 -6.5045107 -5.7618497 -5.7618491 -3.3048761 -3.3048758 -3.2771209 -3.2771196 -3.2564116 -3.2564116 -1.5120673 -1.5118890 -1.5103769 -1.5103466 -1.5079665 -1.5074837 -1.5047487 -1.5046545 -1.5045698 -1.5045038 -1.5023497 -1.5021878 -1.5013282 -1.5012429 -1.4996260 -1.4995580 -1.4987300 -1.4983559 -1.4967599 -1.4964781 -0.1244632 -0.0517093 0.0485887 0.0600877 0.2256693 0.2894785 0.3141660 0.3271476 0.3725727 0.4194906 0.4343910 0.4451015 0.4546988 0.4746361 0.4859859 0.4890808 0.5307904 0.5443505 0.6504502 0.6561488 0.6944640 0.7213436 0.7275363 0.7442929 0.7920601 0.8257458 0.8768384 0.9294896 1.1343854 1.2134082 1.2309718 1.2585781 1.2885766 1.3248232 1.3569580 1.4210129 1.4378019 1.4575863 1.5261553 1.5313744 1.5849993 1.6080113 1.6112782 1.6345132 1.6425526 1.6583225 1.7013920 1.7163079 1.8102616 1.8346548 1.8606777 1.8861714 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)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.46667 45 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142233 -6.5142212 -6.5142117 -6.5119922 -6.5119918 -6.5116621 -6.5116612 -6.5045416 -6.5045402 -6.5045281 -6.5045180 -5.7618484 -5.7618480 -3.3049002 -3.3048995 -3.2771190 -3.2771179 -3.2564102 -3.2564099 -1.5121036 -1.5119850 -1.5103271 -1.5103234 -1.5079809 -1.5076996 -1.5048210 -1.5046708 -1.5046669 -1.5046212 -1.5023149 -1.5022145 -1.5011695 -1.5011207 -1.4995290 -1.4994898 -1.4986681 -1.4984595 -1.4967482 -1.4966046 -0.1075574 -0.0625800 0.0560414 0.0632880 0.2315537 0.2712765 0.3108790 0.3179875 0.3883711 0.4296801 0.4316237 0.4406624 0.4500011 0.4653058 0.4855175 0.4873571 0.5344487 0.5424386 0.6520242 0.6553931 0.7043883 0.7266571 0.7302058 0.7397255 0.7829887 0.8086336 0.8796514 0.9120027 1.1510291 1.2094751 1.2307317 1.2669006 1.3001384 1.3106949 1.3683596 1.4051733 1.4238281 1.4400414 1.5383492 1.5433440 1.5950976 1.5994074 1.6066662 1.6320317 1.6497269 1.6657183 1.6866934 1.7038277 1.8029298 1.8207555 1.8578945 1.8749000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 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 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 1165.971 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04545 0.48889 46 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142282 -6.5142280 -6.5142278 -6.5119923 -6.5119923 -6.5116617 -6.5116614 -6.5045422 -6.5045418 -6.5045241 -6.5045208 -5.7618477 -5.7618476 -3.3049128 -3.3049126 -3.2771171 -3.2771170 -3.2564091 -3.2564090 -1.5121105 -1.5120613 -1.5102807 -1.5102625 -1.5079844 -1.5079413 -1.5048287 -1.5047923 -1.5047383 -1.5046985 -1.5022844 -1.5022509 -1.5010958 -1.5010800 -1.4994630 -1.4994453 -1.4986047 -1.4985419 -1.4966824 -1.4966392 -0.0912239 -0.0760060 0.0612394 0.0637186 0.2416213 0.2551043 0.3099957 0.3122468 0.4035674 0.4176841 0.4424136 0.4428722 0.4465275 0.4549678 0.4855967 0.4862129 0.5375585 0.5401968 0.6533623 0.6544750 0.7142605 0.7232396 0.7329495 0.7385032 0.7835833 0.7937267 0.8866527 0.8975721 1.1691851 1.1887213 1.2479659 1.2625161 1.3061767 1.3065991 1.3791768 1.3909154 1.4196597 1.4263190 1.5490650 1.5514673 1.5898823 1.5902477 1.6161419 1.6268793 1.6593624 1.6671604 1.6829300 1.6919097 1.8025669 1.8090878 1.8601146 1.8660285 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.00000 47 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140980 -6.5140517 -6.5140463 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045865 -6.5045860 -6.5045606 -6.5044611 -5.7619188 -5.7619133 -3.3037023 -3.3036926 -3.2772327 -3.2772285 -3.2565118 -3.2565106 -1.5164315 -1.5157808 -1.5102705 -1.5100746 -1.5091196 -1.5076677 -1.5056268 -1.5046573 -1.5035097 -1.5031408 -1.5027861 -1.5021371 -1.5021048 -1.5019191 -1.5011927 -1.5010147 -1.4997438 -1.4981310 -1.4977204 -1.4964099 -0.3215775 -0.1443665 -0.0867370 -0.0686818 0.1705015 0.2517569 0.3452639 0.3522253 0.4314206 0.4587250 0.4964026 0.4964695 0.5143180 0.5169093 0.5251325 0.5429379 0.5555917 0.5596303 0.6985479 0.7531605 0.8358379 0.9145420 0.9213094 0.9433366 1.0282483 1.0505131 1.0548294 1.1283396 1.1773919 1.2677951 1.2695236 1.3131949 1.3339554 1.3394141 1.3896827 1.3975678 1.4088251 1.4315882 1.4674725 1.4924050 1.5126030 1.5397916 1.5549258 1.5642425 1.5778672 1.6174207 1.6276171 1.6518649 1.6950314 1.9008312 1.9094368 1.9949035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 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= 0.00000 0.09091 0.02222 48 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140981 -6.5140549 -6.5140506 -6.5119953 -6.5119827 -6.5116737 -6.5116704 -6.5045856 -6.5045846 -6.5045587 -6.5044619 -5.7619184 -5.7619130 -3.3037081 -3.3036992 -3.2772323 -3.2772279 -3.2565113 -3.2565095 -1.5163982 -1.5157542 -1.5103133 -1.5100317 -1.5091408 -1.5076816 -1.5056386 -1.5046894 -1.5034729 -1.5031320 -1.5027926 -1.5021571 -1.5020971 -1.5020038 -1.5012133 -1.5009994 -1.4997177 -1.4981485 -1.4977004 -1.4964112 -0.3210448 -0.1438952 -0.0862939 -0.0682482 0.1710741 0.2522225 0.3454150 0.3525978 0.4316322 0.4588313 0.4963965 0.4965401 0.5141889 0.5166768 0.5251606 0.5424064 0.5554594 0.5595778 0.6984405 0.7489275 0.8359016 0.9150962 0.9170228 0.9426556 1.0215506 1.0431235 1.0557913 1.1343881 1.1757979 1.2717351 1.2742763 1.3175312 1.3281397 1.3396912 1.3900057 1.3983515 1.4099118 1.4306841 1.4668014 1.4865515 1.5125373 1.5218201 1.5602176 1.5653400 1.5848585 1.6119338 1.6500249 1.6546645 1.7037594 1.8794352 1.9297194 1.9893568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 568.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.04444 49 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5140979 -6.5140524 -6.5140521 -6.5119947 -6.5119824 -6.5116763 -6.5116726 -6.5045871 -6.5045837 -6.5045584 -6.5044617 -5.7619173 -5.7619120 -3.3037250 -3.3037158 -3.2772305 -3.2772265 -3.2565099 -3.2565080 -1.5163097 -1.5156540 -1.5100948 -1.5098862 -1.5091828 -1.5077183 -1.5057278 -1.5047467 -1.5034348 -1.5031125 -1.5028245 -1.5021344 -1.5020981 -1.5020421 -1.5012760 -1.5010471 -1.4997070 -1.4981501 -1.4976897 -1.4964069 -0.3194473 -0.1424845 -0.0849673 -0.0669477 0.1727903 0.2536160 0.3458591 0.3537092 0.4322586 0.4591430 0.4963611 0.4967534 0.5138382 0.5159990 0.5252280 0.5406622 0.5551090 0.5594065 0.6979949 0.7373861 0.8360286 0.9039586 0.9167268 0.9416315 1.0042548 1.0232879 1.0579021 1.1515847 1.1705015 1.2762712 1.2912720 1.3114547 1.3285402 1.3410783 1.3909452 1.4018574 1.4125618 1.4270183 1.4578636 1.4870787 1.4979957 1.5064611 1.5519503 1.5650395 1.6028191 1.6257245 1.6720475 1.6848623 1.7172454 1.8603996 1.9450166 1.9721121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.06667 50 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141023 -6.5140583 -6.5140557 -6.5119946 -6.5119837 -6.5116770 -6.5116728 -6.5045857 -6.5045826 -6.5045588 -6.5044626 -5.7619157 -5.7619104 -3.3037539 -3.3037448 -3.2772278 -3.2772238 -3.2565074 -3.2565057 -1.5161405 -1.5155025 -1.5098817 -1.5096749 -1.5092571 -1.5078317 -1.5058310 -1.5048334 -1.5033714 -1.5030884 -1.5027974 -1.5022058 -1.5021150 -1.5021073 -1.5013381 -1.5011459 -1.4996939 -1.4981503 -1.4976665 -1.4964007 -0.3167863 -0.1401392 -0.0827621 -0.0647853 0.1756445 0.2559300 0.3465696 0.3555366 0.4332727 0.4596309 0.4962033 0.4971012 0.5133579 0.5148531 0.5253064 0.5371982 0.5546463 0.5590427 0.6965333 0.7217513 0.8359985 0.8834728 0.9193542 0.9404093 0.9814502 0.9955604 1.0606062 1.1604085 1.1776206 1.2809155 1.2904351 1.3150742 1.3333532 1.3379851 1.3944357 1.4118533 1.4157461 1.4179751 1.4571141 1.4724029 1.4813918 1.5173509 1.5329324 1.5644881 1.6245173 1.6578522 1.6997158 1.7203538 1.7234113 1.8555209 1.9377825 1.9566009 1.9872569 1.9878898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.08889 51 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141258 -6.5141072 -6.5140648 -6.5140644 -6.5119947 -6.5119848 -6.5116771 -6.5116724 -6.5045848 -6.5045800 -6.5045588 -6.5044642 -5.7619134 -5.7619083 -3.3037933 -3.3037860 -3.2772238 -3.2772201 -3.2565040 -3.2565025 -1.5159705 -1.5152809 -1.5095831 -1.5094431 -1.5093937 -1.5079848 -1.5059318 -1.5049559 -1.5032936 -1.5030730 -1.5027161 -1.5023221 -1.5021819 -1.5021391 -1.5014351 -1.5012606 -1.4996780 -1.4981501 -1.4976307 -1.4963942 -0.3130645 -0.1368700 -0.0796885 -0.0617672 0.1796283 0.2591509 0.3475017 0.3580414 0.4346325 0.4602505 0.4958092 0.4975833 0.5128987 0.5131945 0.5253566 0.5312913 0.5541957 0.5583939 0.6905302 0.7085357 0.8352995 0.8581575 0.9228412 0.9350810 0.9604991 0.9636492 1.0638136 1.1446577 1.2095824 1.2724436 1.2857038 1.3147840 1.3339629 1.3361371 1.4003434 1.4024044 1.4207767 1.4302137 1.4504109 1.4770472 1.4806448 1.5139731 1.5318183 1.5639550 1.6529079 1.6968207 1.7020681 1.7354575 1.7635853 1.8624972 1.9183924 1.9360923 1.9669815 1.9796530 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) : 0.1 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 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.11111 52 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141298 -6.5141127 -6.5140708 -6.5140684 -6.5119931 -6.5119830 -6.5116763 -6.5116717 -6.5045823 -6.5045777 -6.5045563 -6.5044637 -5.7619105 -5.7619055 -3.3038429 -3.3038354 -3.2772188 -3.2772154 -3.2564996 -3.2564982 -1.5156859 -1.5150201 -1.5095070 -1.5092093 -1.5090737 -1.5080947 -1.5060338 -1.5050812 -1.5031781 -1.5030401 -1.5026227 -1.5023931 -1.5023039 -1.5021587 -1.5015323 -1.5013406 -1.4996424 -1.4981394 -1.4975882 -1.4963435 -0.3082854 -0.1326925 -0.0757610 -0.0579042 0.1847299 0.2632579 0.3485946 0.3611677 0.4362662 0.4609308 0.4950161 0.4981795 0.5106255 0.5126498 0.5224435 0.5253303 0.5538281 0.5572864 0.6765432 0.7039754 0.8298416 0.8332913 0.9173747 0.9261758 0.9307207 0.9524664 1.0674145 1.1234598 1.2432132 1.2561191 1.2922493 1.2924427 1.3226574 1.3385430 1.3841969 1.4067414 1.4259630 1.4464064 1.4539174 1.4812815 1.5064891 1.5083250 1.5478660 1.5631124 1.6790806 1.6875899 1.7378790 1.7627172 1.8037522 1.8591447 1.9067625 1.9213719 1.9428003 1.9753897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.13333 53 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141229 -6.5140800 -6.5140787 -6.5119928 -6.5119828 -6.5116747 -6.5116685 -6.5045802 -6.5045742 -6.5045537 -6.5044649 -5.7619071 -5.7619021 -3.3039019 -3.3038940 -3.2772131 -3.2772098 -3.2564945 -3.2564924 -1.5153684 -1.5147599 -1.5096698 -1.5087907 -1.5086703 -1.5083056 -1.5061546 -1.5052014 -1.5030314 -1.5030204 -1.5025599 -1.5024704 -1.5024206 -1.5021985 -1.5016519 -1.5014302 -1.4995909 -1.4981304 -1.4975244 -1.4963411 -0.3024543 -0.1276289 -0.0710004 -0.0532111 0.1909314 0.2682208 0.3497597 0.3648385 0.4380748 0.4615612 0.4937197 0.4987548 0.5035996 0.5127221 0.5135557 0.5251685 0.5535480 0.5554957 0.6618392 0.7029679 0.8013660 0.8266470 0.8952802 0.8962691 0.9320157 0.9515182 1.0711186 1.0983050 1.2386783 1.2656360 1.2728796 1.3041528 1.3080071 1.3280417 1.3665003 1.4130978 1.4282699 1.4538711 1.4786782 1.4797677 1.5308382 1.5319326 1.5621228 1.5718511 1.6534751 1.7260454 1.7756515 1.7780872 1.8413855 1.8432473 1.8850781 1.9197419 1.9377579 1.9709833 1.9944441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.15556 54 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141404 -6.5141299 -6.5140885 -6.5140874 -6.5119920 -6.5119822 -6.5116735 -6.5116674 -6.5045769 -6.5045711 -6.5045522 -6.5044665 -5.7619033 -5.7618985 -3.3039684 -3.3039609 -3.2772068 -3.2772035 -3.2564887 -3.2564869 -1.5149982 -1.5144216 -1.5098292 -1.5084956 -1.5082851 -1.5081794 -1.5062857 -1.5053617 -1.5030242 -1.5028685 -1.5026669 -1.5025651 -1.5023214 -1.5022655 -1.5017697 -1.5015633 -1.4995429 -1.4981211 -1.4974685 -1.4963326 -0.2955781 -0.1217102 -0.0654349 -0.0477076 0.1982114 0.2739952 0.3508876 0.3689549 0.4398984 0.4619876 0.4866748 0.4919574 0.4995228 0.5097343 0.5130952 0.5247928 0.5527239 0.5533254 0.6502623 0.7028214 0.7731263 0.8135054 0.8614081 0.8810607 0.9368724 0.9515629 1.0694339 1.0761687 1.2182034 1.2582883 1.2596245 1.2915717 1.3124111 1.3278153 1.3641519 1.4194980 1.4326939 1.4571578 1.4777477 1.5112051 1.5487559 1.5543654 1.5710061 1.6072282 1.6337798 1.7651155 1.7653973 1.8114633 1.8216702 1.8703168 1.8758715 1.9067940 1.9508554 1.9695509 1.9782035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1845.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.17778 55 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141434 -6.5141371 -6.5140978 -6.5140899 -6.5119909 -6.5119811 -6.5116705 -6.5116659 -6.5045736 -6.5045681 -6.5045483 -6.5044669 -5.7618990 -5.7618944 -3.3040405 -3.3040338 -3.2771993 -3.2771963 -3.2564824 -3.2564805 -1.5145041 -1.5141029 -1.5100051 -1.5087062 -1.5076594 -1.5076095 -1.5064035 -1.5055074 -1.5030629 -1.5028587 -1.5026347 -1.5026095 -1.5023747 -1.5021584 -1.5018839 -1.5016492 -1.4994858 -1.4981120 -1.4974075 -1.4962882 -0.2876659 -0.1149785 -0.0591011 -0.0414200 0.2065440 0.2805134 0.3518326 0.3733912 0.4414564 0.4619971 0.4647669 0.4899589 0.4997234 0.5075824 0.5136150 0.5240854 0.5486370 0.5531246 0.6423691 0.7030144 0.7465735 0.7939547 0.8285959 0.8730290 0.9414878 0.9507811 1.0427357 1.0777997 1.1974846 1.2374799 1.2451575 1.2790609 1.2992751 1.3262971 1.3984146 1.4260273 1.4393376 1.4592811 1.4813344 1.5347575 1.5400316 1.5838303 1.5848097 1.6393003 1.6483552 1.7426192 1.7935907 1.7942691 1.8313191 1.8663235 1.8848417 1.9144426 1.9537713 1.9731461 1.9803614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.20000 56 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141498 -6.5141357 -6.5141053 -6.5141047 -6.5119846 -6.5119827 -6.5116683 -6.5116666 -6.5045668 -6.5045629 -6.5045491 -6.5044679 -5.7618945 -5.7618901 -3.3041185 -3.3041116 -3.2771923 -3.2771889 -3.2564752 -3.2564736 -1.5140136 -1.5137095 -1.5101320 -1.5089379 -1.5071432 -1.5070329 -1.5065541 -1.5056915 -1.5032227 -1.5030177 -1.5026165 -1.5024534 -1.5023865 -1.5019991 -1.5019205 -1.5016937 -1.4994008 -1.4981898 -1.4973091 -1.4962580 -0.2787295 -0.1074931 -0.0520474 -0.0343848 0.2158926 0.2876614 0.3523791 0.3779886 0.4401614 0.4421960 0.4613993 0.4881291 0.4990537 0.5064020 0.5139978 0.5227726 0.5430179 0.5529120 0.6376269 0.7034126 0.7227710 0.7718785 0.7974307 0.8689486 0.9452423 0.9475403 1.0168077 1.0782213 1.1800621 1.2123084 1.2309114 1.2588191 1.2917915 1.3270441 1.4328539 1.4401446 1.4476335 1.4618342 1.4890205 1.5215795 1.5491687 1.5811254 1.6244111 1.6665124 1.6894131 1.7193874 1.7683446 1.7913097 1.8488182 1.8540713 1.8865633 1.9325352 1.9441303 1.9922563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2529.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 1148.212 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.09091 0.22222 57 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141587 -6.5141428 -6.5141193 -6.5141158 -6.5119836 -6.5119827 -6.5116676 -6.5116648 -6.5045644 -6.5045586 -6.5045475 -6.5044701 -5.7618897 -5.7618856 -3.3042003 -3.3041937 -3.2771843 -3.2771812 -3.2564679 -3.2564669 -1.5135600 -1.5133336 -1.5103022 -1.5091887 -1.5067785 -1.5065327 -1.5063921 -1.5058644 -1.5033571 -1.5031851 -1.5026198 -1.5026052 -1.5023866 -1.5020346 -1.5017304 -1.5017020 -1.4993359 -1.4981994 -1.4972385 -1.4962577 -0.2687846 -0.0993357 -0.0443379 -0.0266459 0.2262141 0.2952193 0.3521439 0.3825506 0.4147398 0.4410405 0.4603185 0.4869543 0.4972932 0.5060698 0.5138671 0.5201601 0.5362792 0.5526563 0.6352467 0.7025908 0.7039747 0.7506059 0.7684896 0.8658222 0.9395296 0.9473567 0.9950420 1.0753925 1.1684373 1.1871299 1.2167209 1.2358221 1.2893448 1.3314052 1.4401444 1.4571815 1.4631208 1.4686909 1.5035977 1.5086657 1.5600524 1.5786943 1.6637463 1.6704919 1.7073191 1.7205696 1.7613185 1.7885915 1.8276120 1.8467804 1.9085285 1.9155361 1.9652122 1.9975103 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 94 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)) : 0.240 1897.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.106 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.24444 58 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141694 -6.5141494 -6.5141318 -6.5141225 -6.5119845 -6.5119825 -6.5116665 -6.5116644 -6.5045598 -6.5045576 -6.5045441 -6.5044735 -5.7618848 -5.7618810 -3.3042836 -3.3042786 -3.2771772 -3.2771732 -3.2564601 -3.2564599 -1.5131654 -1.5129784 -1.5105032 -1.5094343 -1.5069337 -1.5060877 -1.5059002 -1.5057189 -1.5035356 -1.5033783 -1.5027547 -1.5026083 -1.5024835 -1.5019408 -1.5016766 -1.5014674 -1.4993045 -1.4981738 -1.4971804 -1.4962531 -0.2578511 -0.0906225 -0.0360519 -0.0182659 0.2374476 0.3026556 0.3502217 0.3868189 0.3908758 0.4365147 0.4592505 0.4867024 0.4948440 0.5059544 0.5118494 0.5157017 0.5301612 0.5523297 0.6345416 0.6865492 0.7046799 0.7321261 0.7423991 0.8616839 0.9251830 0.9469438 0.9791962 1.0693167 1.1622226 1.1632426 1.2051369 1.2146596 1.2902984 1.3367853 1.4479861 1.4572555 1.4664454 1.4676669 1.5030510 1.5432994 1.5697676 1.5826645 1.6488138 1.6818120 1.6882643 1.7426497 1.7894725 1.8040853 1.8067487 1.8375192 1.8845307 1.9468418 1.9519339 1.9978187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 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 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 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.26667 59 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141595 -6.5141442 -6.5141390 -6.5119856 -6.5119837 -6.5116634 -6.5116625 -6.5045586 -6.5045548 -6.5045406 -6.5044777 -5.7618800 -5.7618763 -3.3043701 -3.3043631 -3.2771690 -3.2771655 -3.2564537 -3.2564524 -1.5128069 -1.5126474 -1.5106835 -1.5097179 -1.5070961 -1.5062719 -1.5052942 -1.5051395 -1.5037199 -1.5035551 -1.5030801 -1.5026937 -1.5025904 -1.5019404 -1.5014792 -1.5012093 -1.4992376 -1.4981093 -1.4971929 -1.4962960 -0.2459541 -0.0815192 -0.0272896 -0.0093234 0.2495037 0.3082061 0.3445902 0.3730646 0.3903988 0.4279095 0.4579949 0.4872580 0.4920346 0.5035286 0.5054008 0.5133544 0.5259410 0.5519200 0.6349942 0.6746256 0.7053732 0.7175801 0.7199759 0.8549244 0.9069331 0.9431626 0.9672464 1.0619972 1.1369955 1.1627754 1.1984014 1.1984364 1.2935264 1.3411818 1.4347795 1.4564221 1.4679423 1.4788074 1.5106553 1.5592506 1.5788248 1.6074247 1.6242223 1.6673730 1.6681919 1.7723501 1.7835177 1.8010002 1.8305455 1.8622602 1.8687618 1.9247400 1.9641125 1.9818897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.28889 60 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141679 -6.5141556 -6.5141504 -6.5119849 -6.5119835 -6.5116620 -6.5116608 -6.5045562 -6.5045512 -6.5045371 -6.5044800 -5.7618752 -5.7618718 -3.3044537 -3.3044472 -3.2771611 -3.2771577 -3.2564467 -3.2564455 -1.5124534 -1.5123530 -1.5108022 -1.5099514 -1.5072520 -1.5064696 -1.5047089 -1.5045712 -1.5038840 -1.5036967 -1.5032790 -1.5029044 -1.5025418 -1.5019229 -1.5012275 -1.5009526 -1.4991628 -1.4981231 -1.4971249 -1.4962991 -0.2331268 -0.0722686 -0.0181692 0.0000756 0.2621987 0.3056254 0.3384071 0.3650614 0.3924847 0.4159580 0.4550606 0.4876157 0.4889645 0.4939076 0.5039748 0.5118455 0.5225563 0.5514021 0.6362288 0.6663846 0.7000138 0.7075113 0.7079770 0.8441381 0.8890489 0.9355238 0.9557752 1.0560087 1.1110029 1.1646314 1.1887794 1.1980249 1.2984286 1.3414127 1.4151679 1.4654253 1.4670644 1.4902177 1.5190868 1.5608992 1.5864852 1.6010083 1.6165735 1.6462405 1.6785661 1.7613553 1.7640560 1.8324423 1.8345494 1.8740992 1.8931582 1.9217747 1.9538761 1.9669619 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 95 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)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.31111 61 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141757 -6.5141641 -6.5141597 -6.5119858 -6.5119834 -6.5116632 -6.5116598 -6.5045531 -6.5045473 -6.5045348 -6.5044838 -5.7618704 -5.7618674 -3.3045344 -3.3045278 -3.2771540 -3.2771506 -3.2564400 -3.2564384 -1.5121537 -1.5121388 -1.5108502 -1.5101458 -1.5073912 -1.5066348 -1.5042344 -1.5040750 -1.5040410 -1.5036979 -1.5033857 -1.5030788 -1.5024964 -1.5019373 -1.5009683 -1.5006918 -1.4990869 -1.4981357 -1.4970631 -1.4962971 -0.2194110 -0.0632265 -0.0088202 0.0097907 0.2745572 0.2917418 0.3397783 0.3633348 0.3898540 0.4039002 0.4487851 0.4829980 0.4855982 0.4913617 0.5014786 0.5107474 0.5191216 0.5507571 0.6379886 0.6610972 0.6867067 0.7018982 0.7088835 0.8291099 0.8737176 0.9241296 0.9431813 1.0530547 1.0844505 1.1679341 1.1859322 1.2035486 1.3046801 1.3328905 1.4044536 1.4624216 1.4748486 1.5011572 1.5261979 1.5609816 1.5809520 1.5886718 1.5976687 1.6289082 1.7224304 1.7382764 1.7461542 1.8144876 1.8592776 1.8811466 1.8987956 1.9424560 1.9605510 1.9646936 1.9947937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.33333 62 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141939 -6.5141810 -6.5141777 -6.5141716 -6.5119886 -6.5119855 -6.5116627 -6.5116621 -6.5045514 -6.5045476 -6.5045333 -6.5044894 -5.7618660 -5.7618633 -3.3046103 -3.3046048 -3.2771469 -3.2771441 -3.2564331 -3.2564327 -1.5120048 -1.5119033 -1.5108310 -1.5103430 -1.5075107 -1.5068435 -1.5042522 -1.5041893 -1.5039191 -1.5036170 -1.5032932 -1.5030131 -1.5024813 -1.5019673 -1.5007094 -1.5004261 -1.4990618 -1.4981845 -1.4970215 -1.4963130 -0.2048635 -0.0549134 0.0006326 0.0196386 0.2697418 0.2917969 0.3422730 0.3663808 0.3763927 0.3973505 0.4401817 0.4777671 0.4817231 0.4915889 0.4980995 0.5104802 0.5156366 0.5499665 0.6400496 0.6579893 0.6777825 0.7002951 0.7106971 0.8115858 0.8604859 0.9096301 0.9295112 1.0537326 1.0578684 1.1732020 1.1889584 1.2133212 1.3120628 1.3151479 1.4027879 1.4535069 1.4841896 1.5098960 1.5287227 1.5539267 1.5715501 1.5793780 1.5810629 1.6263513 1.7144307 1.7297158 1.7662734 1.7992931 1.8415951 1.8836626 1.9013326 1.9607608 1.9620569 1.9688317 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.35556 63 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141859 -6.5141832 -6.5141785 -6.5119881 -6.5119860 -6.5116622 -6.5116611 -6.5045503 -6.5045460 -6.5045317 -6.5044947 -5.7618618 -5.7618595 -3.3046794 -3.3046757 -3.2771406 -3.2771378 -3.2564273 -3.2564272 -1.5119513 -1.5117227 -1.5107515 -1.5104778 -1.5076276 -1.5070055 -1.5043727 -1.5042850 -1.5040071 -1.5037508 -1.5027795 -1.5026436 -1.5024293 -1.5019334 -1.5004432 -1.5001646 -1.4989880 -1.4982246 -1.4969701 -1.4964015 -0.1895569 -0.0480554 0.0101050 0.0293739 0.2531501 0.3048882 0.3421300 0.3576463 0.3740560 0.3897461 0.4332223 0.4734860 0.4771151 0.4907556 0.4944520 0.5089838 0.5145838 0.5490309 0.6422413 0.6563677 0.6735235 0.7020419 0.7130444 0.7937620 0.8481912 0.8929561 0.9156572 1.0317621 1.0579202 1.1808977 1.1965895 1.2258489 1.2926908 1.3204763 1.4041050 1.4419514 1.4910956 1.5134966 1.5231008 1.5345396 1.5696731 1.5749030 1.5782796 1.6332427 1.6912002 1.7144013 1.7697476 1.8179721 1.8217713 1.8698768 1.8967106 1.9532824 1.9533331 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.09091 0.37778 64 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142049 -6.5141961 -6.5141860 -6.5141849 -6.5119896 -6.5119873 -6.5116602 -6.5116580 -6.5045481 -6.5045424 -6.5045307 -6.5044980 -5.7618579 -5.7618561 -3.3047418 -3.3047392 -3.2771347 -3.2771316 -3.2564221 -3.2564219 -1.5119789 -1.5116237 -1.5106381 -1.5105537 -1.5077240 -1.5070921 -1.5044735 -1.5043882 -1.5041761 -1.5039282 -1.5024085 -1.5023232 -1.5022410 -1.5018636 -1.5001956 -1.4999469 -1.4989039 -1.4982406 -1.4969580 -1.4964183 -0.1735873 -0.0435661 0.0195561 0.0386779 0.2392318 0.3167645 0.3376530 0.3418135 0.3777682 0.3844213 0.4300555 0.4688008 0.4717077 0.4887008 0.4912212 0.5045496 0.5173658 0.5479240 0.6444373 0.6556068 0.6733899 0.7064040 0.7160046 0.7770663 0.8362211 0.8750565 0.9028683 1.0065464 1.0652184 1.1909506 1.2075182 1.2402287 1.2688532 1.3297488 1.4006687 1.4322784 1.4863054 1.5095895 1.5166467 1.5169627 1.5707715 1.5792782 1.5881081 1.6419857 1.6696677 1.6995709 1.7549040 1.7945386 1.8452314 1.8523277 1.9035676 1.9374152 1.9432335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 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= 0.00000 0.09091 0.40000 65 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142109 -6.5142022 -6.5141932 -6.5141856 -6.5119897 -6.5119874 -6.5116600 -6.5116574 -6.5045460 -6.5045395 -6.5045267 -6.5045061 -5.7618547 -5.7618531 -3.3047972 -3.3047929 -3.2771283 -3.2771274 -3.2564186 -3.2564166 -1.5119875 -1.5115970 -1.5105486 -1.5104933 -1.5077992 -1.5072173 -1.5045619 -1.5045005 -1.5043009 -1.5040233 -1.5023497 -1.5021828 -1.5018578 -1.5016738 -1.4999322 -1.4997602 -1.4988701 -1.4983024 -1.4968755 -1.4964953 -0.1570832 -0.0423759 0.0289481 0.0471410 0.2295903 0.3176707 0.3219539 0.3474196 0.3633522 0.3960156 0.4295429 0.4629650 0.4658470 0.4855760 0.4887600 0.4994295 0.5212656 0.5466279 0.6465465 0.6552757 0.6765611 0.7126115 0.7196809 0.7622219 0.8243824 0.8567761 0.8925357 0.9825748 1.0751826 1.2030223 1.2199203 1.2457673 1.2558962 1.3396515 1.3881956 1.4263009 1.4688686 1.4909552 1.5068724 1.5263135 1.5792240 1.5873777 1.5999786 1.6426067 1.6580683 1.6851716 1.7400127 1.7718348 1.8355455 1.8462824 1.9020185 1.9215592 1.9651050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.42222 66 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142089 -6.5142060 -6.5141906 -6.5119913 -6.5119893 -6.5116597 -6.5116553 -6.5045466 -6.5045381 -6.5045240 -6.5045081 -5.7618518 -5.7618508 -3.3048414 -3.3048389 -3.2771242 -3.2771227 -3.2564148 -3.2564130 -1.5120208 -1.5117641 -1.5104824 -1.5104432 -1.5078836 -1.5073067 -1.5046462 -1.5045504 -1.5045108 -1.5041838 -1.5023325 -1.5021353 -1.5015695 -1.5014390 -1.4997583 -1.4996314 -1.4987891 -1.4983174 -1.4968347 -1.4965194 -0.1402164 -0.0451230 0.0381186 0.0542651 0.2248609 0.2984358 0.3202309 0.3488394 0.3598889 0.4081412 0.4301030 0.4558173 0.4600516 0.4810469 0.4870700 0.4945888 0.5253810 0.5451020 0.6484697 0.6550780 0.6821828 0.7197180 0.7241876 0.7496440 0.8127535 0.8388369 0.8859448 0.9601627 1.0874696 1.2166482 1.2178269 1.2388343 1.2724009 1.3497296 1.3711530 1.4176071 1.4484607 1.4731160 1.5046787 1.5375340 1.5887559 1.5970540 1.6117475 1.6279093 1.6640937 1.6721697 1.7258432 1.7501839 1.8215174 1.8412656 1.8867180 1.9065207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 573.201 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.44444 67 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142163 -6.5142141 -6.5141974 -6.5119924 -6.5119897 -6.5116654 -6.5116560 -6.5045449 -6.5045373 -6.5045254 -6.5045134 -5.7618497 -5.7618491 -3.3048760 -3.3048747 -3.2771211 -3.2771204 -3.2564125 -3.2564105 -1.5120487 -1.5118742 -1.5104582 -1.5103902 -1.5079309 -1.5074287 -1.5047093 -1.5046277 -1.5046204 -1.5043817 -1.5023041 -1.5021437 -1.5013402 -1.5012424 -1.4996638 -1.4995482 -1.4987298 -1.4983670 -1.4967955 -1.4965938 -0.1232212 -0.0518846 0.0466743 0.0594897 0.2250848 0.2804740 0.3169511 0.3358306 0.3745482 0.4203779 0.4302471 0.4480740 0.4547729 0.4745386 0.4860647 0.4908483 0.5293191 0.5433228 0.6501680 0.6548129 0.6894157 0.7253916 0.7295227 0.7406547 0.8019165 0.8219628 0.8839972 0.9396968 1.1017767 1.1965692 1.2312162 1.2514262 1.2891927 1.3537783 1.3589306 1.4040083 1.4302806 1.4565274 1.5101080 1.5480368 1.5917560 1.6060088 1.6205453 1.6207794 1.6639155 1.6703291 1.7121208 1.7298799 1.8119170 1.8353346 1.8728101 1.8927955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 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 1159.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.46667 68 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142226 -6.5142208 -6.5142118 -6.5119928 -6.5119909 -6.5116663 -6.5116607 -6.5045445 -6.5045399 -6.5045249 -6.5045166 -5.7618484 -5.7618480 -3.3049001 -3.3048993 -3.2771190 -3.2771185 -3.2564106 -3.2564089 -1.5120873 -1.5119770 -1.5103996 -1.5103646 -1.5079698 -1.5076864 -1.5047830 -1.5047273 -1.5046405 -1.5045515 -1.5022724 -1.5021708 -1.5011707 -1.5011244 -1.4995752 -1.4995078 -1.4986565 -1.4984487 -1.4967667 -1.4966290 -0.1064164 -0.0621882 0.0540040 0.0622808 0.2298185 0.2642082 0.3147284 0.3254414 0.3894773 0.4266229 0.4323186 0.4428892 0.4503618 0.4661084 0.4856901 0.4883402 0.5329049 0.5412543 0.6516130 0.6543754 0.6975637 0.7227423 0.7353888 0.7403467 0.7934936 0.8070643 0.8869691 0.9215933 1.1178711 1.1751221 1.2457349 1.2619232 1.3052319 1.3387938 1.3652015 1.3884952 1.4190935 1.4412085 1.5206053 1.5530119 1.5880171 1.6088398 1.6253156 1.6258877 1.6656472 1.6745117 1.6992960 1.7110884 1.8082315 1.8275125 1.8654692 1.8809340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 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 1172.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09091 0.48889 69 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142277 -6.5142230 -6.5142219 -6.5119930 -6.5119929 -6.5116665 -6.5116658 -6.5045442 -6.5045433 -6.5045253 -6.5045219 -5.7618477 -5.7618475 -3.3049128 -3.3049117 -3.2771179 -3.2771179 -3.2564095 -3.2564090 -1.5121034 -1.5120486 -1.5103706 -1.5103548 -1.5079569 -1.5078889 -1.5048643 -1.5047956 -1.5046733 -1.5046587 -1.5022515 -1.5022113 -1.5010807 -1.5010760 -1.4995153 -1.4994868 -1.4986166 -1.4985541 -1.4967324 -1.4966809 -0.0902344 -0.0752490 0.0594036 0.0622693 0.2383675 0.2500242 0.3149291 0.3183945 0.4038442 0.4168274 0.4422160 0.4426730 0.4484259 0.4564004 0.4859169 0.4867682 0.5360773 0.5388477 0.6527935 0.6537069 0.7061188 0.7147406 0.7406061 0.7426658 0.7906111 0.7957042 0.8946118 0.9063664 1.1355578 1.1546991 1.2582426 1.2648656 1.3185149 1.3280706 1.3683713 1.3752546 1.4190825 1.4279686 1.5335633 1.5463102 1.5923238 1.6019118 1.6303388 1.6305859 1.6749953 1.6776130 1.6897834 1.6949163 1.8107803 1.8181802 1.8657910 1.8715822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.00000 70 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140963 -6.5140484 -6.5140463 -6.5119938 -6.5119809 -6.5116799 -6.5116732 -6.5045881 -6.5045812 -6.5045568 -6.5044638 -5.7619187 -5.7619134 -3.3037020 -3.3036924 -3.2772328 -3.2772292 -3.2565120 -3.2565093 -1.5164590 -1.5158699 -1.5102702 -1.5100785 -1.5090627 -1.5076735 -1.5055836 -1.5046075 -1.5034607 -1.5032452 -1.5028293 -1.5020878 -1.5020795 -1.5018621 -1.5012799 -1.5009622 -1.4996711 -1.4982119 -1.4976584 -1.4964171 -0.3190232 -0.1583067 -0.0767021 -0.0674446 0.1727479 0.2529869 0.3326415 0.3553896 0.4405008 0.4666241 0.4967555 0.4969077 0.5138592 0.5161530 0.5244428 0.5430750 0.5550691 0.5596435 0.7002946 0.7568522 0.8081365 0.9091926 0.9131212 0.9341216 1.0321525 1.0507599 1.0861042 1.1298825 1.1767106 1.2527005 1.2578988 1.3075979 1.3446527 1.3454915 1.3883964 1.3926935 1.4155369 1.4604903 1.4777406 1.4926124 1.5110860 1.5256742 1.5498647 1.5776708 1.5862009 1.6284305 1.6445399 1.6675457 1.6960551 1.8684304 1.8840203 1.9745483 1.9766493 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.02222 71 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140937 -6.5140508 -6.5140475 -6.5119941 -6.5119825 -6.5116755 -6.5116726 -6.5045843 -6.5045830 -6.5045589 -6.5044640 -5.7619182 -5.7619131 -3.3037071 -3.3036986 -3.2772323 -3.2772282 -3.2565112 -3.2565094 -1.5163984 -1.5157481 -1.5102178 -1.5100335 -1.5090868 -1.5077365 -1.5055944 -1.5047073 -1.5034773 -1.5031902 -1.5027553 -1.5021031 -1.5020974 -1.5018969 -1.5012701 -1.5010237 -1.4996848 -1.4982133 -1.4976613 -1.4964164 -0.3184909 -0.1578266 -0.0762694 -0.0670118 0.1733131 0.2534602 0.3330487 0.3555190 0.4406977 0.4664740 0.4969373 0.4969847 0.5137142 0.5158961 0.5245103 0.5425811 0.5549429 0.5596334 0.7001951 0.7525881 0.8082731 0.9084207 0.9097582 0.9338551 1.0257230 1.0434471 1.0867906 1.1359196 1.1753777 1.2538212 1.2641704 1.3126675 1.3346114 1.3489266 1.3885469 1.3934675 1.4164524 1.4588327 1.4723953 1.4924166 1.5080737 1.5172720 1.5623619 1.5776388 1.5918105 1.6169489 1.6631039 1.6684788 1.7035527 1.8567073 1.8979540 1.9711145 1.9748170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.04444 72 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5140980 -6.5140523 -6.5140522 -6.5119945 -6.5119822 -6.5116760 -6.5116726 -6.5045837 -6.5045830 -6.5045587 -6.5044650 -5.7619172 -5.7619122 -3.3037247 -3.3037159 -3.2772306 -3.2772265 -3.2565098 -3.2565081 -1.5162942 -1.5156756 -1.5100855 -1.5098905 -1.5091515 -1.5077736 -1.5056790 -1.5047573 -1.5034386 -1.5031658 -1.5027592 -1.5021107 -1.5021008 -1.5020028 -1.5013062 -1.5010691 -1.4996731 -1.4982103 -1.4976472 -1.4964145 -0.3168947 -0.1563878 -0.0749733 -0.0657144 0.1750068 0.2548783 0.3342638 0.3558970 0.4412784 0.4660313 0.4972165 0.4973882 0.5133806 0.5151378 0.5246954 0.5409482 0.5546119 0.5595605 0.6997490 0.7409673 0.8086412 0.8945694 0.9114120 0.9337729 1.0084933 1.0237900 1.0885702 1.1530509 1.1706821 1.2564907 1.2810115 1.3163276 1.3243238 1.3484994 1.3875662 1.3970425 1.4205188 1.4507316 1.4623393 1.4882996 1.5014127 1.5162049 1.5653828 1.5775810 1.6098440 1.6199160 1.6697046 1.7045973 1.7084684 1.8503942 1.9133859 1.9539917 1.9684905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.06667 73 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141164 -6.5141025 -6.5140579 -6.5140558 -6.5119945 -6.5119834 -6.5116768 -6.5116728 -6.5045824 -6.5045819 -6.5045590 -6.5044658 -5.7619155 -5.7619106 -3.3037536 -3.3037450 -3.2772279 -3.2772239 -3.2565073 -3.2565058 -1.5161255 -1.5155240 -1.5098722 -1.5096789 -1.5092261 -1.5078806 -1.5057901 -1.5048446 -1.5033742 -1.5031355 -1.5027412 -1.5021781 -1.5021136 -1.5020750 -1.5013670 -1.5011643 -1.4996624 -1.4982094 -1.4976243 -1.4964085 -0.3142360 -0.1539951 -0.0728198 -0.0635569 0.1778232 0.2572341 0.3362703 0.3564953 0.4422163 0.4653094 0.4975913 0.4979156 0.5130238 0.5138555 0.5249436 0.5377135 0.5541841 0.5593812 0.6982690 0.7252250 0.8091255 0.8734885 0.9140562 0.9340593 0.9846470 0.9962430 1.0909866 1.1613162 1.1788573 1.2600381 1.2935124 1.3065438 1.3322781 1.3361540 1.3888221 1.4074858 1.4268586 1.4328515 1.4642572 1.4814352 1.4900839 1.5293348 1.5521726 1.5772886 1.6275991 1.6496557 1.6931913 1.7000353 1.7437762 1.8584599 1.9218059 1.9282450 1.9561552 1.9911318 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)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.08889 74 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141220 -6.5141055 -6.5140612 -6.5140611 -6.5119926 -6.5119832 -6.5116766 -6.5116724 -6.5045812 -6.5045793 -6.5045575 -6.5044653 -5.7619132 -5.7619083 -3.3037928 -3.3037844 -3.2772236 -3.2772201 -3.2565037 -3.2565024 -1.5159224 -1.5152870 -1.5095646 -1.5094055 -1.5093175 -1.5080015 -1.5058753 -1.5049547 -1.5032899 -1.5031115 -1.5026664 -1.5022634 -1.5021412 -1.5021136 -1.5014551 -1.5012330 -1.4996421 -1.4982050 -1.4975897 -1.4963587 -0.3105172 -0.1506572 -0.0698207 -0.0605458 0.1817534 0.2605164 0.3390393 0.3572673 0.4434668 0.4643223 0.4981105 0.4982009 0.5119377 0.5129358 0.5251984 0.5322479 0.5537784 0.5590130 0.6924223 0.7116903 0.8094360 0.8479513 0.9175487 0.9328717 0.9592243 0.9644716 1.0936894 1.1463388 1.2100204 1.2649918 1.2766056 1.3123923 1.3272278 1.3287701 1.3935069 1.4128274 1.4257656 1.4330009 1.4629113 1.4847076 1.4949963 1.5348306 1.5446220 1.5765694 1.6528339 1.6776397 1.6882991 1.7275288 1.7842526 1.8654243 1.9102330 1.9235666 1.9375189 1.9722114 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)) : 0.040 2932.465 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= 0.00000 0.13636 0.11111 75 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141125 -6.5140707 -6.5140682 -6.5119929 -6.5119829 -6.5116760 -6.5116718 -6.5045792 -6.5045771 -6.5045565 -6.5044667 -5.7619104 -5.7619056 -3.3038426 -3.3038355 -3.2772189 -3.2772155 -3.2564995 -3.2564983 -1.5156726 -1.5150371 -1.5094750 -1.5091969 -1.5090757 -1.5081476 -1.5059890 -1.5050979 -1.5031803 -1.5030812 -1.5025797 -1.5023669 -1.5022549 -1.5021809 -1.5015585 -1.5013439 -1.4996113 -1.4981958 -1.4975479 -1.4963541 -0.3057422 -0.1463876 -0.0659935 -0.0566928 0.1867828 0.2647079 0.3425284 0.3581436 0.4449501 0.4630501 0.4978934 0.4987165 0.5088328 0.5133554 0.5242252 0.5253843 0.5534578 0.5583126 0.6786463 0.7066940 0.8083220 0.8210503 0.9192637 0.9214720 0.9310371 0.9454191 1.0962553 1.1259452 1.2400075 1.2616160 1.2746973 1.2870996 1.3111517 1.3396705 1.3948276 1.3998875 1.4411010 1.4433344 1.4564973 1.4990091 1.5215327 1.5232925 1.5588478 1.5750973 1.6533962 1.6854354 1.7294630 1.7608675 1.8241592 1.8452912 1.9034450 1.9152095 1.9331381 1.9608445 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) : 0.1 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 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.13333 76 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141344 -6.5141228 -6.5140805 -6.5140785 -6.5119893 -6.5119811 -6.5116749 -6.5116693 -6.5045767 -6.5045717 -6.5045546 -6.5044671 -5.7619070 -5.7619024 -3.3039016 -3.3038941 -3.2772133 -3.2772098 -3.2564944 -3.2564930 -1.5153438 -1.5147731 -1.5096323 -1.5087672 -1.5086692 -1.5083481 -1.5061216 -1.5052422 -1.5030348 -1.5030211 -1.5025000 -1.5024608 -1.5023489 -1.5022337 -1.5016509 -1.5014541 -1.4995467 -1.4981806 -1.4974976 -1.4963408 -0.2999163 -0.1412049 -0.0613618 -0.0520125 0.1928934 0.2697845 0.3466802 0.3590299 0.4465374 0.4614662 0.4968507 0.4990183 0.5021074 0.5143359 0.5157312 0.5254425 0.5532263 0.5571133 0.6637498 0.7056131 0.7898069 0.8096030 0.8937543 0.8962990 0.9266428 0.9446552 1.0961033 1.1035960 1.2469098 1.2548505 1.2641775 1.2818249 1.3083214 1.3350570 1.3774480 1.4070427 1.4472813 1.4485389 1.4740262 1.5104144 1.5264643 1.5518032 1.5738390 1.5793018 1.6322275 1.7218842 1.7709082 1.7864196 1.8174281 1.8583748 1.8843243 1.8957450 1.9548451 1.9587204 1.9972054 1.9998459 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 96 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)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.15556 77 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141391 -6.5141287 -6.5140875 -6.5140871 -6.5119883 -6.5119802 -6.5116730 -6.5116658 -6.5045737 -6.5045674 -6.5045517 -6.5044684 -5.7619031 -5.7618986 -3.3039681 -3.3039605 -3.2772067 -3.2772035 -3.2564885 -3.2564866 -1.5149736 -1.5144331 -1.5097865 -1.5085287 -1.5082632 -1.5081773 -1.5062394 -1.5053757 -1.5030639 -1.5028533 -1.5026297 -1.5024076 -1.5023164 -1.5023154 -1.5017676 -1.5015159 -1.4994922 -1.4981701 -1.4974269 -1.4963322 -0.2930464 -0.1351348 -0.0559593 -0.0465255 0.2000608 0.2757111 0.3514196 0.3597983 0.4479559 0.4595746 0.4863147 0.4952090 0.5002189 0.5108497 0.5155876 0.5252609 0.5530357 0.5552221 0.6518343 0.7055425 0.7624366 0.8045399 0.8625088 0.8698923 0.9314076 0.9457778 1.0731230 1.1004730 1.2284643 1.2483274 1.2486978 1.2694766 1.3224285 1.3352652 1.3682684 1.4147211 1.4496546 1.4509299 1.5070008 1.5083150 1.5353367 1.5704496 1.5825906 1.6142035 1.6233213 1.7573351 1.7753640 1.8076787 1.8092993 1.8629436 1.8707988 1.9033675 1.9564518 1.9683809 1.9832153 1.9990735 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 96 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 1162.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.17778 78 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141278 -6.5140921 -6.5140899 -6.5119844 -6.5119766 -6.5116694 -6.5116634 -6.5045663 -6.5045624 -6.5045478 -6.5044687 -5.7618988 -5.7618944 -3.3040392 -3.3040330 -3.2771989 -3.2771963 -3.2564817 -3.2564801 -1.5144053 -1.5140534 -1.5099147 -1.5086667 -1.5076743 -1.5075949 -1.5063410 -1.5054886 -1.5031233 -1.5027614 -1.5025878 -1.5024326 -1.5023671 -1.5021033 -1.5018611 -1.5015388 -1.4994366 -1.4981551 -1.4973341 -1.4962698 -0.2851417 -0.1282126 -0.0498294 -0.0402588 0.2082551 0.2824377 0.3566519 0.3602676 0.4484634 0.4577034 0.4654318 0.4932469 0.5003039 0.5083071 0.5166643 0.5246276 0.5524900 0.5528543 0.6436047 0.7058831 0.7365954 0.7937417 0.8297566 0.8530021 0.9359061 0.9463533 1.0459045 1.0985358 1.2106897 1.2253475 1.2351319 1.2659907 1.3101078 1.3298570 1.3985499 1.4231363 1.4523878 1.4549721 1.5037194 1.5258970 1.5396141 1.5903228 1.5919152 1.6413852 1.6542042 1.7451493 1.7802872 1.7934044 1.8379376 1.8623984 1.8657523 1.9189845 1.9570800 1.9729461 1.9887075 1.9913221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.20000 79 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141412 -6.5141061 -6.5141048 -6.5119849 -6.5119828 -6.5116686 -6.5116678 -6.5045667 -6.5045649 -6.5045486 -6.5044709 -5.7618943 -5.7618902 -3.3041184 -3.3041121 -3.2771925 -3.2771889 -3.2564756 -3.2564738 -1.5140405 -1.5137259 -1.5101128 -1.5089947 -1.5071447 -1.5070397 -1.5065164 -1.5057142 -1.5032928 -1.5030080 -1.5025326 -1.5025281 -1.5024106 -1.5021131 -1.5019254 -1.5016260 -1.4994021 -1.4982484 -1.4972784 -1.4962694 -0.2762149 -0.1204880 -0.0430325 -0.0332504 0.2174354 0.2898823 0.3601208 0.3622537 0.4415930 0.4463614 0.4569393 0.4912259 0.4994252 0.5070996 0.5171140 0.5230839 0.5489653 0.5526386 0.6385747 0.7064682 0.7136161 0.7766713 0.7986503 0.8441404 0.9394812 0.9447522 1.0201636 1.0926033 1.1985679 1.2002805 1.2206578 1.2570492 1.3019521 1.3192857 1.4323607 1.4366848 1.4588453 1.4602389 1.4879685 1.5238678 1.5621221 1.5925909 1.6214234 1.6745960 1.6893219 1.7155431 1.7722387 1.7834792 1.8492620 1.8548339 1.8789773 1.9417637 1.9421586 1.9854474 1.9972645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.240 1873.075 Mflops Seclr4(Backtransform (CPU)) : 0.010 1138.378 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.22222 80 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141582 -6.5141409 -6.5141150 -6.5141140 -6.5119837 -6.5119821 -6.5116659 -6.5116658 -6.5045618 -6.5045609 -6.5045449 -6.5044723 -5.7618895 -5.7618856 -3.3041987 -3.3041939 -3.2771844 -3.2771811 -3.2564671 -3.2564669 -1.5135581 -1.5133411 -1.5102811 -1.5092060 -1.5067090 -1.5064678 -1.5063853 -1.5058656 -1.5034198 -1.5031686 -1.5026505 -1.5025173 -1.5023084 -1.5020848 -1.5016975 -1.5016382 -1.4993400 -1.4982150 -1.4972101 -1.4962625 -0.2662808 -0.1120272 -0.0356450 -0.0255454 0.2275513 0.2978989 0.3587212 0.3680797 0.4170866 0.4406971 0.4575100 0.4894246 0.4974956 0.5068175 0.5163761 0.5201369 0.5450745 0.5523689 0.6359810 0.6943838 0.7072548 0.7574093 0.7697878 0.8397482 0.9385430 0.9413346 0.9987401 1.0822562 1.1766976 1.1936875 1.2052569 1.2399764 1.2984100 1.3159539 1.4424010 1.4500200 1.4558987 1.4664920 1.4999665 1.5297486 1.5760082 1.5923977 1.6585140 1.6802377 1.7038588 1.7061962 1.7647785 1.7965148 1.8340517 1.8380312 1.9139098 1.9213274 1.9736400 1.9816505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 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= 0.00000 0.13636 0.24444 81 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141506 -6.5141348 -6.5141339 -6.5119893 -6.5119856 -6.5116670 -6.5116652 -6.5045627 -6.5045595 -6.5045436 -6.5044777 -5.7618848 -5.7618811 -3.3042853 -3.3042788 -3.2771774 -3.2771736 -3.2564609 -3.2564601 -1.5131723 -1.5130041 -1.5105652 -1.5095640 -1.5069030 -1.5061105 -1.5058970 -1.5058072 -1.5036153 -1.5033700 -1.5029619 -1.5025359 -1.5025144 -1.5020120 -1.5016053 -1.5014936 -1.4992904 -1.4982206 -1.4972616 -1.4963282 -0.2553603 -0.1029264 -0.0277686 -0.0172090 0.2385297 0.3061298 0.3543863 0.3739295 0.3949596 0.4316900 0.4583020 0.4878845 0.4949588 0.5066624 0.5122362 0.5172949 0.5413342 0.5520032 0.6351104 0.6793061 0.7081577 0.7396314 0.7438314 0.8364108 0.9254667 0.9405280 0.9840045 1.0691071 1.1552291 1.1907918 1.1950898 1.2192960 1.2984250 1.3168540 1.4290717 1.4531342 1.4567044 1.4735594 1.5271252 1.5490258 1.5862785 1.5938191 1.6571753 1.6725502 1.6909524 1.7247417 1.7910306 1.8077360 1.8195396 1.8361547 1.8987219 1.9438383 1.9743790 1.9754785 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) : 0.1 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 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.26667 82 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141592 -6.5141460 -6.5141401 -6.5119892 -6.5119860 -6.5116667 -6.5116644 -6.5045606 -6.5045575 -6.5045420 -6.5044822 -5.7618800 -5.7618765 -3.3043704 -3.3043633 -3.2771696 -3.2771658 -3.2564542 -3.2564530 -1.5128043 -1.5126687 -1.5107224 -1.5097980 -1.5070685 -1.5063120 -1.5052993 -1.5051338 -1.5037837 -1.5035427 -1.5031400 -1.5027441 -1.5025145 -1.5019238 -1.5014481 -1.5012449 -1.4992290 -1.4982399 -1.4972103 -1.4964051 -0.2434790 -0.0933202 -0.0195332 -0.0083227 0.2502634 0.3132048 0.3444195 0.3795763 0.3800774 0.4194423 0.4583843 0.4864111 0.4921171 0.5046424 0.5059960 0.5153648 0.5377769 0.5515335 0.6354423 0.6683261 0.7086345 0.7220139 0.7253288 0.8321030 0.9072546 0.9362169 0.9743382 1.0556618 1.1353314 1.1790936 1.2000352 1.2009728 1.3009966 1.3175055 1.4063024 1.4585492 1.4643619 1.4813798 1.5367049 1.5714740 1.5940998 1.5997869 1.6463915 1.6568715 1.6688122 1.7591950 1.7916255 1.7987299 1.8301278 1.8777274 1.8795880 1.9500671 1.9547762 1.9644734 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 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= 0.00000 0.13636 0.28889 83 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141673 -6.5141569 -6.5141510 -6.5119856 -6.5119834 -6.5116654 -6.5116619 -6.5045604 -6.5045531 -6.5045372 -6.5044866 -5.7618751 -5.7618718 -3.3044539 -3.3044478 -3.2771610 -3.2771582 -3.2564471 -3.2564465 -1.5124701 -1.5123454 -1.5108049 -1.5099716 -1.5072216 -1.5064743 -1.5047049 -1.5045700 -1.5039468 -1.5037392 -1.5033809 -1.5029099 -1.5024968 -1.5019079 -1.5012138 -1.5009368 -1.4991800 -1.4982666 -1.4971198 -1.4963901 -0.2306709 -0.0834065 -0.0111022 0.0010029 0.2625346 0.3113491 0.3363969 0.3733561 0.3846946 0.4041289 0.4566362 0.4841658 0.4890481 0.4970887 0.5043873 0.5133685 0.5340827 0.5509271 0.6365766 0.6609198 0.7004955 0.7132041 0.7153213 0.8253743 0.8881603 0.9279653 0.9657511 1.0441670 1.1152957 1.1713727 1.1860732 1.2099066 1.3054384 1.3131415 1.3901888 1.4577765 1.4755442 1.4900595 1.5426175 1.5743992 1.5937475 1.5963140 1.6383199 1.6401240 1.6814769 1.7507430 1.7819029 1.8202268 1.8424989 1.8777528 1.9152361 1.9391578 1.9430415 1.9570887 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) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.31111 84 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141908 -6.5141757 -6.5141662 -6.5141627 -6.5119908 -6.5119856 -6.5116657 -6.5116621 -6.5045588 -6.5045528 -6.5045345 -6.5044910 -5.7618705 -5.7618676 -3.3045347 -3.3045287 -3.2771543 -3.2771512 -3.2564404 -3.2564399 -1.5121672 -1.5120948 -1.5108802 -1.5101884 -1.5073682 -1.5066706 -1.5042359 -1.5041161 -1.5041151 -1.5037541 -1.5035280 -1.5030905 -1.5024754 -1.5019474 -1.5009674 -1.5006647 -1.4991410 -1.4983204 -1.4970937 -1.4964017 -0.2169783 -0.0734810 -0.0026636 0.0106211 0.2743762 0.2955386 0.3407151 0.3708310 0.3860603 0.3890245 0.4515381 0.4803348 0.4856814 0.4925252 0.5016793 0.5114430 0.5301391 0.5501735 0.6382468 0.6563530 0.6872261 0.7096118 0.7144738 0.8152265 0.8712422 0.9159906 0.9557295 1.0362801 1.0935527 1.1681578 1.1795941 1.2210326 1.3000706 1.3113097 1.3843079 1.4529875 1.4852740 1.5000292 1.5433213 1.5702689 1.5837558 1.5860836 1.6185190 1.6355859 1.7258961 1.7268628 1.7668583 1.8237136 1.8576936 1.8925358 1.8996630 1.9311146 1.9636623 1.9762028 1.9984446 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) : 0.1 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 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.33333 85 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141928 -6.5141830 -6.5141721 -6.5141711 -6.5119903 -6.5119852 -6.5116640 -6.5116606 -6.5045567 -6.5045498 -6.5045303 -6.5044932 -5.7618660 -5.7618634 -3.3046109 -3.3046049 -3.2771472 -3.2771441 -3.2564339 -3.2564336 -1.5119564 -1.5119068 -1.5108365 -1.5103519 -1.5074871 -1.5068449 -1.5042773 -1.5041739 -1.5039950 -1.5035120 -1.5033148 -1.5030770 -1.5024201 -1.5019328 -1.5006947 -1.5003852 -1.4990630 -1.4983385 -1.4970269 -1.4964089 -0.2024592 -0.0639888 0.0055901 0.0203401 0.2716245 0.2918680 0.3467850 0.3665941 0.3716403 0.3911493 0.4429149 0.4763729 0.4818068 0.4903195 0.4981152 0.5099114 0.5261866 0.5492693 0.6402289 0.6538607 0.6780283 0.7076463 0.7168933 0.8017685 0.8576569 0.9010880 0.9436616 1.0328165 1.0700976 1.1693386 1.1802772 1.2338540 1.2800804 1.3183575 1.3867717 1.4432374 1.4908078 1.5118691 1.5351972 1.5636271 1.5693512 1.5766132 1.6091131 1.6405643 1.7028435 1.7495252 1.7764442 1.8030826 1.8687618 1.8768693 1.8913198 1.9479838 1.9757704 1.9778034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.35556 86 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141852 -6.5141835 -6.5141783 -6.5119887 -6.5119853 -6.5116615 -6.5116591 -6.5045535 -6.5045473 -6.5045267 -6.5044943 -5.7618617 -5.7618596 -3.3046793 -3.3046758 -3.2771404 -3.2771374 -3.2564278 -3.2564270 -1.5118909 -1.5117073 -1.5107658 -1.5105145 -1.5075995 -1.5070052 -1.5043905 -1.5042803 -1.5040857 -1.5037209 -1.5027826 -1.5026647 -1.5023502 -1.5018910 -1.5004300 -1.5001222 -1.4989835 -1.4983145 -1.4969630 -1.4964195 -0.1871889 -0.0555976 0.0135236 0.0299010 0.2550058 0.3035623 0.3461213 0.3498075 0.3771993 0.3898971 0.4337217 0.4727927 0.4771502 0.4884679 0.4943614 0.5086768 0.5228428 0.5481944 0.6423359 0.6527641 0.6732026 0.7085860 0.7200143 0.7864577 0.8469506 0.8843077 0.9302801 1.0337177 1.0458296 1.1744070 1.1863742 1.2480643 1.2571119 1.3263408 1.3933035 1.4289170 1.4880674 1.5210575 1.5252862 1.5484682 1.5577024 1.5770307 1.6120195 1.6467008 1.6813320 1.7378658 1.7801187 1.8197501 1.8508361 1.8602627 1.8898182 1.9598520 1.9721800 1.9919813 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.37778 87 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5141938 -6.5141852 -6.5141846 -6.5119875 -6.5119851 -6.5116638 -6.5116566 -6.5045516 -6.5045442 -6.5045254 -6.5044983 -5.7618578 -5.7618562 -3.3047415 -3.3047394 -3.2771346 -3.2771317 -3.2564225 -3.2564219 -1.5119099 -1.5116324 -1.5106276 -1.5105876 -1.5077036 -1.5070938 -1.5044939 -1.5043808 -1.5042516 -1.5038577 -1.5023764 -1.5023374 -1.5022082 -1.5018203 -1.5002226 -1.4998892 -1.4989138 -1.4983354 -1.4969039 -1.4964546 -0.1712663 -0.0492443 0.0211459 0.0389670 0.2407411 0.3145854 0.3256008 0.3510996 0.3831836 0.3866863 0.4277992 0.4686834 0.4716642 0.4861919 0.4911271 0.5066971 0.5212392 0.5469310 0.6444316 0.6524824 0.6722097 0.7115230 0.7238420 0.7710654 0.8381756 0.8666847 0.9170014 1.0216000 1.0384399 1.1826864 1.1957423 1.2339079 1.2634618 1.3349832 1.4002036 1.4123158 1.4750755 1.5037960 1.5316137 1.5393431 1.5564104 1.5819544 1.6210395 1.6437530 1.6704607 1.7254011 1.7606189 1.8279852 1.8403628 1.8449021 1.9068348 1.9461130 1.9578792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.40000 88 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142120 -6.5142049 -6.5141926 -6.5141912 -6.5119897 -6.5119873 -6.5116663 -6.5116587 -6.5045514 -6.5045436 -6.5045275 -6.5045021 -5.7618547 -5.7618533 -3.3047966 -3.3047943 -3.2771299 -3.2771274 -3.2564183 -3.2564177 -1.5119978 -1.5116108 -1.5106008 -1.5105719 -1.5078062 -1.5072823 -1.5046096 -1.5044818 -1.5044575 -1.5040681 -1.5022910 -1.5021507 -1.5018582 -1.5016692 -1.4999959 -1.4997883 -1.4988318 -1.4983705 -1.4969107 -1.4964800 -0.1548242 -0.0460496 0.0286498 0.0471077 0.2306016 0.3057556 0.3213068 0.3553043 0.3716551 0.3980230 0.4258833 0.4634064 0.4657354 0.4832792 0.4887276 0.5030810 0.5220392 0.5454533 0.6464113 0.6526066 0.6742355 0.7155388 0.7284131 0.7569272 0.8305038 0.8491574 0.9055447 0.9980370 1.0463945 1.1934616 1.2005842 1.2178806 1.2798956 1.3438393 1.3907917 1.4094573 1.4561933 1.4851290 1.5174966 1.5523185 1.5631960 1.5888987 1.6277657 1.6327134 1.6738083 1.7124321 1.7420499 1.8053409 1.8311389 1.8421055 1.9193737 1.9311456 1.9672753 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.42222 89 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142099 -6.5142090 -6.5141945 -6.5119906 -6.5119896 -6.5116677 -6.5116563 -6.5045509 -6.5045404 -6.5045266 -6.5045064 -5.7618518 -5.7618509 -3.3048407 -3.3048401 -3.2771246 -3.2771237 -3.2564141 -3.2564138 -1.5120065 -1.5117484 -1.5105895 -1.5104787 -1.5078838 -1.5073395 -1.5046972 -1.5045942 -1.5045568 -1.5042388 -1.5023032 -1.5021033 -1.5015998 -1.5014472 -1.4998323 -1.4996670 -1.4987689 -1.4984111 -1.4968483 -1.4965087 -0.1380423 -0.0469627 0.0362448 0.0538013 0.2251277 0.2872024 0.3224821 0.3582402 0.3648295 0.4100636 0.4259770 0.4568804 0.4599612 0.4794961 0.4871471 0.4984586 0.5244631 0.5437375 0.6481947 0.6528442 0.6784978 0.7194075 0.7336217 0.7452713 0.8231355 0.8326245 0.8977787 0.9756140 1.0570691 1.1827484 1.2060439 1.2263382 1.2972057 1.3519213 1.3725243 1.4112561 1.4368293 1.4675074 1.5079385 1.5606336 1.5754339 1.5967943 1.6119998 1.6451431 1.6790623 1.6993431 1.7249531 1.7836069 1.8210969 1.8405445 1.9049447 1.9163833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.44444 90 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142165 -6.5142140 -6.5141976 -6.5119923 -6.5119895 -6.5116674 -6.5116562 -6.5045486 -6.5045399 -6.5045227 -6.5045111 -5.7618497 -5.7618491 -3.3048759 -3.3048748 -3.2771211 -3.2771205 -3.2564124 -3.2564107 -1.5120189 -1.5118642 -1.5105078 -1.5104319 -1.5079122 -1.5074318 -1.5047672 -1.5047084 -1.5045853 -1.5043524 -1.5022473 -1.5020963 -1.5013400 -1.5012388 -1.4996662 -1.4995487 -1.4987298 -1.4984415 -1.4967915 -1.4966020 -0.1211670 -0.0522977 0.0438300 0.0584734 0.2242524 0.2704504 0.3211666 0.3453153 0.3774817 0.4221659 0.4260065 0.4497701 0.4548507 0.4743203 0.4862971 0.4939399 0.5275670 0.5417492 0.6497323 0.6529986 0.6842833 0.7200463 0.7389150 0.7390448 0.8154849 0.8181179 0.8952618 0.9547830 1.0700689 1.1611338 1.2196447 1.2388936 1.3152028 1.3560552 1.3570049 1.4053300 1.4216199 1.4528066 1.5052198 1.5600408 1.5895495 1.6044824 1.6052979 1.6547177 1.6823836 1.6894165 1.7097813 1.7626742 1.8163787 1.8395620 1.8887582 1.9024801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.020 579.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.46667 91 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142227 -6.5142210 -6.5142118 -6.5119928 -6.5119910 -6.5116661 -6.5116607 -6.5045478 -6.5045427 -6.5045209 -6.5045140 -5.7618484 -5.7618480 -3.3049000 -3.3048993 -3.2771190 -3.2771185 -3.2564105 -3.2564089 -1.5120680 -1.5119588 -1.5104437 -1.5104074 -1.5079496 -1.5076765 -1.5048438 -1.5047986 -1.5046091 -1.5045200 -1.5022162 -1.5021187 -1.5011708 -1.5011264 -1.4995737 -1.4995058 -1.4986580 -1.4984516 -1.4967647 -1.4966346 -0.1045367 -0.0616168 0.0508538 0.0606066 0.2274717 0.2558701 0.3203590 0.3343866 0.3910012 0.4233305 0.4336055 0.4442341 0.4509916 0.4673052 0.4861286 0.4903843 0.5308322 0.5394657 0.6509880 0.6529356 0.6910939 0.7144905 0.7401718 0.7436388 0.8070805 0.8079491 0.8985199 0.9359981 1.0851083 1.1401538 1.2331582 1.2484358 1.3332185 1.3444037 1.3560300 1.3917250 1.4156106 1.4403293 1.5102178 1.5493049 1.6011893 1.6102687 1.6120687 1.6524877 1.6834712 1.6909555 1.6983045 1.7425908 1.8174854 1.8375413 1.8774059 1.8901476 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 92 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 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13636 0.48889 92 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142217 -6.5142199 -6.5142195 -6.5119914 -6.5119913 -6.5116622 -6.5116621 -6.5045424 -6.5045418 -6.5045181 -6.5045153 -5.7618476 -5.7618475 -3.3049115 -3.3049113 -3.2771175 -3.2771175 -3.2564080 -3.2564079 -1.5120618 -1.5120167 -1.5104083 -1.5103920 -1.5078860 -1.5078457 -1.5047694 -1.5047404 -1.5046128 -1.5045706 -1.5021625 -1.5021336 -1.5010656 -1.5010495 -1.4994928 -1.4994781 -1.4985739 -1.4985134 -1.4967020 -1.4966656 -0.0886169 -0.0740391 0.0564844 0.0599106 0.2341320 0.2437013 0.3218016 0.3264073 0.4041016 0.4155597 0.4415355 0.4425115 0.4510978 0.4587533 0.4866735 0.4880287 0.5339819 0.5368753 0.6519466 0.6525940 0.6986042 0.7065742 0.7438876 0.7456216 0.8014799 0.8023469 0.9070379 0.9198384 1.1019357 1.1203512 1.2446467 1.2507721 1.3408360 1.3436168 1.3575990 1.3743581 1.4195529 1.4289117 1.5209802 1.5348447 1.6087614 1.6121029 1.6258643 1.6403865 1.6842250 1.6876594 1.7067548 1.7237591 1.8234424 1.8315417 1.8749882 1.8803544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.00000 93 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140972 -6.5140486 -6.5140461 -6.5119935 -6.5119872 -6.5116796 -6.5116735 -6.5045847 -6.5045803 -6.5045664 -6.5044682 -5.7619185 -5.7619136 -3.3037015 -3.3036928 -3.2772329 -3.2772293 -3.2565126 -3.2565094 -1.5164379 -1.5159047 -1.5102672 -1.5101516 -1.5090160 -1.5077476 -1.5055229 -1.5046267 -1.5034668 -1.5033014 -1.5027571 -1.5023022 -1.5020571 -1.5018046 -1.5013230 -1.5009987 -1.4996235 -1.4982864 -1.4976169 -1.4964314 -0.3154554 -0.1726248 -0.0678529 -0.0657646 0.1752482 0.2568431 0.3135914 0.3678568 0.4410465 0.4800189 0.4972520 0.4975099 0.5132154 0.5151285 0.5238258 0.5432605 0.5543809 0.5596179 0.7028997 0.7619457 0.7826363 0.8982877 0.9014007 0.9229001 1.0362465 1.0510735 1.1226720 1.1320925 1.1753379 1.2330004 1.2486774 1.3077524 1.3533290 1.3534192 1.3859959 1.3860336 1.4241644 1.4874164 1.4903786 1.4942553 1.5106152 1.5189238 1.5432985 1.5929097 1.5979938 1.6427683 1.6643547 1.6832130 1.6965021 1.8387408 1.8579156 1.9417425 1.9465382 1.9902187 1.9988851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.02222 94 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140936 -6.5140494 -6.5140473 -6.5119933 -6.5119878 -6.5116795 -6.5116748 -6.5045845 -6.5045800 -6.5045664 -6.5044680 -5.7619181 -5.7619133 -3.3037067 -3.3036987 -3.2772324 -3.2772287 -3.2565120 -3.2565089 -1.5164025 -1.5158254 -1.5102170 -1.5101062 -1.5090287 -1.5077813 -1.5055361 -1.5046962 -1.5034547 -1.5032812 -1.5027522 -1.5023045 -1.5020504 -1.5018316 -1.5013356 -1.5010207 -1.4996178 -1.4982980 -1.4976121 -1.4964315 -0.3149237 -0.1721367 -0.0674285 -0.0653330 0.1758036 0.2573259 0.3140215 0.3679555 0.4412613 0.4792794 0.4975950 0.4978484 0.5131068 0.5148529 0.5239619 0.5428118 0.5542649 0.5596589 0.7027907 0.7576363 0.7827961 0.8943027 0.9019805 0.9219209 1.0299449 1.0438708 1.1233492 1.1381131 1.1743433 1.2337463 1.2546328 1.3127338 1.3418046 1.3568137 1.3861073 1.3868804 1.4242938 1.4812391 1.4831476 1.4989164 1.5005209 1.5262826 1.5594370 1.5928774 1.6018618 1.6278756 1.6739568 1.6887522 1.7005558 1.8383197 1.8651503 1.9401402 1.9436190 1.9867295 1.9917710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.04444 95 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5141016 -6.5140555 -6.5140529 -6.5119947 -6.5119884 -6.5116804 -6.5116764 -6.5045838 -6.5045829 -6.5045680 -6.5044703 -5.7619171 -5.7619124 -3.3037244 -3.3037172 -3.2772308 -3.2772271 -3.2565106 -3.2565083 -1.5163001 -1.5157717 -1.5101539 -1.5099709 -1.5091140 -1.5078480 -1.5056338 -1.5047904 -1.5034474 -1.5032774 -1.5027571 -1.5023144 -1.5021437 -1.5019523 -1.5013875 -1.5011039 -1.4996306 -1.4982958 -1.4976104 -1.4964305 -0.3133294 -0.1706745 -0.0661579 -0.0640398 0.1774676 0.2587724 0.3153069 0.3682414 0.4418970 0.4773405 0.4978483 0.4992013 0.5129296 0.5139984 0.5243329 0.5413201 0.5539612 0.5597533 0.7023329 0.7459071 0.7832498 0.8816022 0.9036630 0.9208171 1.0128263 1.0244536 1.1250935 1.1551514 1.1704523 1.2357546 1.2710288 1.3218297 1.3232984 1.3557191 1.3816261 1.3909331 1.4296371 1.4584572 1.4751063 1.4954492 1.5178390 1.5268488 1.5742045 1.5929513 1.6181083 1.6213802 1.6699725 1.6950128 1.7255611 1.8471467 1.8760574 1.9268048 1.9346427 1.9813827 1.9960979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.06667 96 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141036 -6.5140597 -6.5140550 -6.5119935 -6.5119883 -6.5116767 -6.5116728 -6.5045809 -6.5045789 -6.5045667 -6.5044682 -5.7619154 -5.7619107 -3.3037532 -3.3037452 -3.2772277 -3.2772239 -3.2565076 -3.2565055 -1.5161330 -1.5155603 -1.5098680 -1.5097915 -1.5092002 -1.5079213 -1.5057381 -1.5048822 -1.5033876 -1.5031782 -1.5026831 -1.5023235 -1.5021388 -1.5020057 -1.5014167 -1.5011581 -1.4996189 -1.4982788 -1.4975742 -1.4963785 -0.3106738 -0.1682411 -0.0640476 -0.0618889 0.1802346 0.2611775 0.3174347 0.3686865 0.4429341 0.4746734 0.4982660 0.5004532 0.5125769 0.5130733 0.5248647 0.5383648 0.5535831 0.5598761 0.7008173 0.7300460 0.7839144 0.8612440 0.9063276 0.9210404 0.9885208 0.9971556 1.1273058 1.1621196 1.1805838 1.2390088 1.2917617 1.3026240 1.3280175 1.3412479 1.3797583 1.4024002 1.4347961 1.4405783 1.4787833 1.4949486 1.5106786 1.5421797 1.5708266 1.5922877 1.6298960 1.6486185 1.6770494 1.6875733 1.7652495 1.8633883 1.8831220 1.9043276 1.9239142 1.9812497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.08889 97 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141203 -6.5141055 -6.5140606 -6.5140601 -6.5119888 -6.5119855 -6.5116756 -6.5116702 -6.5045768 -6.5045756 -6.5045648 -6.5044682 -5.7619131 -5.7619085 -3.3037928 -3.3037843 -3.2772237 -3.2772200 -3.2565041 -3.2565019 -1.5158945 -1.5153181 -1.5095507 -1.5094622 -1.5092722 -1.5080068 -1.5057959 -1.5049699 -1.5032684 -1.5030727 -1.5026212 -1.5023293 -1.5022243 -1.5020477 -1.5014724 -1.5012394 -1.4995715 -1.4982623 -1.4975382 -1.4963638 -0.3069594 -0.1648450 -0.0611103 -0.0588883 0.1840938 0.2645317 0.3203802 0.3692381 0.4443408 0.4715527 0.4988182 0.5008056 0.5104093 0.5139778 0.5254704 0.5333916 0.5532485 0.5599729 0.6950737 0.7161946 0.7845531 0.8362564 0.9098233 0.9220638 0.9604392 0.9655837 1.1292499 1.1484333 1.2100312 1.2449466 1.2799934 1.3099696 1.3192007 1.3269087 1.3830942 1.4123474 1.4260561 1.4474484 1.4847783 1.4966482 1.5096821 1.5583186 1.5603387 1.5898080 1.6509977 1.6554625 1.6860461 1.7183133 1.8058377 1.8517642 1.8872296 1.9072962 1.9124206 1.9759735 1.9963852 1.9992615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.11111 98 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141288 -6.5141160 -6.5140730 -6.5140707 -6.5119897 -6.5119878 -6.5116757 -6.5116704 -6.5045769 -6.5045735 -6.5045639 -6.5044699 -5.7619102 -5.7619058 -3.3038425 -3.3038353 -3.2772191 -3.2772154 -3.2564999 -3.2564979 -1.5156597 -1.5150975 -1.5094512 -1.5091944 -1.5091684 -1.5082593 -1.5059372 -1.5051183 -1.5031638 -1.5030764 -1.5025489 -1.5023787 -1.5023381 -1.5021615 -1.5015900 -1.5013738 -1.4995470 -1.4982607 -1.4975002 -1.4963666 -0.3021903 -0.1604977 -0.0573659 -0.0550490 0.1890296 0.2688193 0.3241081 0.3698211 0.4460633 0.4680655 0.4994042 0.5000083 0.5069613 0.5155840 0.5260627 0.5261409 0.5529953 0.5599810 0.6815215 0.7106885 0.7842052 0.8099523 0.9138825 0.9201589 0.9321309 0.9341429 1.1257707 1.1339005 1.2319464 1.2602373 1.2653903 1.2864554 1.3025458 1.3411348 1.3886200 1.4007802 1.4390876 1.4532517 1.4798337 1.5055886 1.5380255 1.5465829 1.5742701 1.5850879 1.6361779 1.6810889 1.7264505 1.7536573 1.8201680 1.8451412 1.8873065 1.8875001 1.9389008 1.9637541 1.9880729 1.9931587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18182 0.13333 99 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141337 -6.5141224 -6.5140809 -6.5140785 -6.5119892 -6.5119873 -6.5116747 -6.5116694 -6.5045751 -6.5045709 -6.5045617 -6.5044710 -5.7619068 -5.7619026 -3.3039012 -3.3038943 -3.2772135 -3.2772098 -3.2564948 -3.2564930 -1.5153302 -1.5147958 -1.5095919 -1.5087592 -1.5087342 -1.5084253 -1.5060623 -1.5052635 -1.5030767 -1.5030259 -1.5024724 -1.5024414 -1.5024222 -1.5022456 -1.5017018 -1.5014965 -1.4995077 -1.4982489 -1.4974520 -1.4963603 -0.2963717 -0.1552150 -0.0528403 -0.0503868 0.1950222 0.2740227 0.3285721 0.3703358 0.4480403 0.4641406 0.4983571 0.4985072 0.5016034 0.5173690 0.5180427 0.5265389 0.5528186 0.5598264 0.6663772 0.7095070 0.7744031 0.7923525 0.8965424 0.8976395 0.9188714 0.9297845 1.1034487 1.1322876 1.2402308 1.2540036 1.2612166 1.2624196 1.3103119 1.3430047 1.3874033 1.3956971 1.4429639 1.4703914 1.4792627 1.5168296 1.5417903 1.5716349 1.5824482 1.5891454 1.6249043 1.7153972 1.7677231 1.7838348 1.7910257 1.8599954 1.8803840 1.8883962 1.9408453 1.9739886 1.9845138 1.9855664 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 96 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 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18182 0.15556 100 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141304 -6.5141291 -6.5140863 -6.5140845 -6.5119864 -6.5119847 -6.5116716 -6.5116679 -6.5045699 -6.5045665 -6.5045579 -6.5044721 -5.7619030 -5.7618989 -3.3039668 -3.3039610 -3.2772070 -3.2772033 -3.2564888 -3.2564873 -1.5149049 -1.5144529 -1.5097284 -1.5085665 -1.5082284 -1.5082255 -1.5061751 -1.5053918 -1.5031097 -1.5028308 -1.5025938 -1.5024422 -1.5023464 -1.5022424 -1.5017876 -1.5015897 -1.4994590 -1.4982316 -1.4973607 -1.4963371 -0.2895108 -0.1490190 -0.0475698 -0.0449228 0.2020449 0.2801156 0.3337101 0.3706353 0.4501868 0.4596000 0.4858250 0.4961998 0.5011717 0.5123454 0.5187738 0.5266460 0.5526770 0.5594698 0.6540106 0.7095422 0.7500754 0.7893082 0.8639878 0.8680890 0.9235193 0.9317386 1.0770016 1.1293177 1.2382942 1.2394159 1.2444260 1.2446069 1.3334465 1.3439710 1.3750188 1.4031638 1.4429526 1.4807994 1.5021694 1.5056314 1.5467418 1.5903644 1.5964732 1.6211178 1.6232063 1.7473530 1.7531735 1.8071790 1.8154686 1.8463052 1.8665441 1.9143242 1.9357057 1.9711544 1.9767921 1.9915225 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18182 0.17778 101 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141347 -6.5141000 -6.5140933 -6.5119858 -6.5119837 -6.5116714 -6.5116655 -6.5045687 -6.5045655 -6.5045553 -6.5044759 -5.7618988 -5.7618947 -3.3040397 -3.3040343 -3.2772000 -3.2771966 -3.2564831 -3.2564805 -1.5144504 -1.5140916 -1.5098963 -1.5088056 -1.5077721 -1.5076714 -1.5063109 -1.5055407 -1.5031882 -1.5027518 -1.5026418 -1.5025282 -1.5024043 -1.5020984 -1.5020227 -1.5016240 -1.4994270 -1.4982351 -1.4973127 -1.4964004 -0.2816174 -0.1419402 -0.0416046 -0.0386859 0.2100626 0.2870617 0.3394423 0.3704886 0.4523129 0.4541981 0.4662738 0.4937814 0.5010767 0.5093202 0.5194702 0.5258747 0.5525233 0.5589104 0.6453134 0.7100745 0.7255092 0.7862056 0.8313165 0.8429188 0.9279168 0.9335926 1.0497408 1.1218327 1.2120814 1.2231811 1.2349006 1.2462251 1.3215489 1.3437295 1.3980466 1.4111196 1.4449083 1.4824638 1.4851224 1.5383593 1.5499535 1.6040543 1.6097533 1.6418765 1.6581494 1.7229304 1.7661778 1.8179927 1.8363767 1.8511041 1.8588614 1.9245971 1.9352992 1.9707626 1.9803192 1.9815352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18182 0.20000 102 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141506 -6.5141407 -6.5141066 -6.5141048 -6.5119885 -6.5119851 -6.5116683 -6.5116682 -6.5045678 -6.5045659 -6.5045513 -6.5044765 -5.7618942 -5.7618903 -3.3041173 -3.3041123 -3.2771927 -3.2771891 -3.2564752 -3.2564738 -1.5140542 -1.5137498 -1.5100765 -1.5090661 -1.5071572 -1.5070845 -1.5064583 -1.5057382 -1.5033479 -1.5029800 -1.5026595 -1.5024257 -1.5024229 -1.5021354 -1.5019183 -1.5016679 -1.4993733 -1.4982898 -1.4972557 -1.4963633 -0.2727034 -0.1340199 -0.0350105 -0.0317149 0.2190328 0.2948086 0.3456672 0.3694748 0.4435089 0.4471577 0.4546221 0.4912982 0.4999221 0.5080844 0.5193157 0.5235997 0.5523188 0.5581483 0.6398973 0.7037234 0.7109185 0.7780598 0.8003027 0.8250862 0.9313608 0.9339356 1.0236531 1.1091689 1.1869220 1.2104815 1.2272740 1.2442590 1.3124498 1.3266637 1.4198085 1.4291216 1.4498656 1.4656367 1.4905562 1.5535661 1.5706480 1.6118207 1.6244043 1.6656966 1.6832647 1.7071885 1.7764813 1.7983738 1.8427114 1.8547329 1.8781321 1.9327411 1.9404586 1.9667526 1.9884585 1.9890495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18182 0.22222 103 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141476 -6.5141167 -6.5141132 -6.5119908 -6.5119907 -6.5116688 -6.5116673 -6.5045685 -6.5045642 -6.5045479 -6.5044807 -5.7618895 -5.7618859 -3.3042001 -3.3041946 -3.2771856 -3.2771816 -3.2564689 -3.2564670 -1.5136194 -1.5133809 -1.5103544 -1.5093167 -1.5066782 -1.5064996 -1.5063871 -1.5059095 -1.5035019 -1.5031524 -1.5028270 -1.5024559 -1.5023459 -1.5022525 -1.5017212 -1.5016871 -1.4993306 -1.4982885 -1.4972978 -1.4964251 -0.2627852 -0.1253150 -0.0278754 -0.0240586 0.2288945 0.3032705 0.3522509 0.3666127 0.4202735 0.4383006 0.4565454 0.4888232 0.4977661 0.5078251 0.5176237 0.5200933 0.5520263 0.5570326 0.6369989 0.6857315 0.7119770 0.7635989 0.7715625 0.8162793 0.9307750 0.9330160 1.0011230 1.0928286 1.1643373 1.1966337 1.2254725 1.2359859 1.3076182 1.3131107 1.4235112 1.4292705 1.4417154 1.4968699 1.5001209 1.5576840 1.5910518 1.6124032 1.6533279 1.6548139 1.6865704 1.7287298 1.7793125 1.8035863 1.8277131 1.8430709 1.9113418 1.9245754 1.9547759 1.9708535 1.9940311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2282.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18182 0.24444 104 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141515 -6.5141374 -6.5141355 -6.5119930 -6.5119912 -6.5116685 -6.5116674 -6.5045727 -6.5045615 -6.5045448 -6.5044853 -5.7618848 -5.7618813 -3.3042855 -3.3042798 -3.2771781 -3.2771741 -3.2564621 -3.2564611 -1.5131857 -1.5130280 -1.5105565 -1.5096274 -1.5068632 -1.5061577 -1.5058993 -1.5058585 -1.5036741 -1.5034112 -1.5031648 -1.5025579 -1.5024696 -1.5021055 -1.5016195 -1.5014966 -1.4992932 -1.4982965 -1.4972502 -1.4964479 -0.2518835 -0.1159036 -0.0203162 -0.0157827 0.2395639 0.3122570 0.3590158 0.3594562 0.4003546 0.4269228 0.4580283 0.4863409 0.4951049 0.5075933 0.5121725 0.5178603 0.5516118 0.5551937 0.6358997 0.6719163 0.7130629 0.7458915 0.7473213 0.8124329 0.9215620 0.9319297 0.9849308 1.0751020 1.1451801 1.1816078 1.2207929 1.2292354 1.3049398 1.3065525 1.3991968 1.4394261 1.4446282 1.5038842 1.5396822 1.5603835 1.6021068 1.6130472 1.6378952 1.6598364 1.7087645 1.7284341 1.7927078 1.8046893 1.8278354 1.8454860 1.9102420 1.9353051 1.9467944 1.9937439 1.9977428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.26667 105 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141814 -6.5141591 -6.5141475 -6.5141472 -6.5119892 -6.5119854 -6.5116667 -6.5116644 -6.5045618 -6.5045577 -6.5045381 -6.5044870 -5.7618799 -5.7618766 -3.3043703 -3.3043647 -3.2771692 -3.2771661 -3.2564541 -3.2564537 -1.5127994 -1.5126626 -1.5107070 -1.5098443 -1.5070230 -1.5063214 -1.5052819 -1.5052113 -1.5038392 -1.5035818 -1.5032737 -1.5027534 -1.5024377 -1.5019266 -1.5013909 -1.5012267 -1.4992262 -1.4982927 -1.4971741 -1.4964321 -0.2400247 -0.1058983 -0.0124837 -0.0069754 0.2509119 0.3209331 0.3454093 0.3657080 0.3880561 0.4128141 0.4586882 0.4835693 0.4922251 0.5051398 0.5067542 0.5157824 0.5510696 0.5522349 0.6360509 0.6621221 0.7125365 0.7255882 0.7332941 0.8096463 0.9061945 0.9272505 0.9753675 1.0577591 1.1295878 1.1678500 1.2019565 1.2365901 1.2980877 1.3083355 1.3790273 1.4461956 1.4500774 1.5113756 1.5557231 1.5657602 1.6048668 1.6137435 1.6455548 1.6462699 1.7059149 1.7484946 1.7842632 1.8068788 1.8315416 1.8919166 1.8937586 1.9370272 1.9418531 1.9845090 1.9958039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.28889 106 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141670 -6.5141586 -6.5141528 -6.5119913 -6.5119868 -6.5116662 -6.5116647 -6.5045604 -6.5045576 -6.5045351 -6.5044894 -5.7618750 -5.7618720 -3.3044540 -3.3044479 -3.2771615 -3.2771588 -3.2564471 -3.2564468 -1.5124566 -1.5123513 -1.5108523 -1.5100700 -1.5071880 -1.5065317 -1.5046960 -1.5045814 -1.5040059 -1.5037383 -1.5034505 -1.5029591 -1.5024248 -1.5019011 -1.5011791 -1.5009750 -1.4991918 -1.4983338 -1.4971404 -1.4964390 -0.2272436 -0.0954610 -0.0045758 0.0022464 0.2626700 0.3187817 0.3371078 0.3717480 0.3820622 0.3964255 0.4577390 0.4800002 0.4891476 0.4986046 0.5048999 0.5133927 0.5480808 0.5503607 0.6370535 0.6557418 0.7013257 0.7203678 0.7231191 0.8058355 0.8882695 0.9185990 0.9691052 1.0420365 1.1161793 1.1573027 1.1841726 1.2463345 1.2866676 1.3121768 1.3673686 1.4451431 1.4608180 1.5188929 1.5424991 1.5755511 1.5942168 1.6131842 1.6427376 1.6738547 1.6893337 1.7462051 1.7922636 1.8069233 1.8495699 1.8851600 1.9222651 1.9389575 1.9441821 1.9674781 1.9929326 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)) : 0.100 3518.958 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= 0.00000 0.18182 0.31111 107 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141908 -6.5141749 -6.5141662 -6.5141626 -6.5119882 -6.5119853 -6.5116687 -6.5116624 -6.5045598 -6.5045545 -6.5045331 -6.5044925 -5.7618704 -5.7618676 -3.3045347 -3.3045286 -3.2771537 -3.2771520 -3.2564406 -3.2564400 -1.5121936 -1.5120726 -1.5108702 -1.5102379 -1.5073300 -1.5066808 -1.5042024 -1.5041543 -1.5041114 -1.5037660 -1.5036353 -1.5031080 -1.5023811 -1.5018887 -1.5009866 -1.5006680 -1.4991368 -1.4983721 -1.4970747 -1.4964428 -0.2135842 -0.0848316 0.0031680 0.0117287 0.2737509 0.3002207 0.3451908 0.3719202 0.3788616 0.3831911 0.4537342 0.4758588 0.4857854 0.4938174 0.5019108 0.5109414 0.5431002 0.5494804 0.6385988 0.6520004 0.6879213 0.7169600 0.7222415 0.7996682 0.8715205 0.9063172 0.9628405 1.0290738 1.1017614 1.1511464 1.1720649 1.2578613 1.2686783 1.3175806 1.3650115 1.4399334 1.4706638 1.5253291 1.5269389 1.5771019 1.5797202 1.6113077 1.6470823 1.6585185 1.7230991 1.7292980 1.7785849 1.8390025 1.8452242 1.8862922 1.9135445 1.9355596 1.9644446 1.9833909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.33333 108 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141824 -6.5141724 -6.5141720 -6.5119910 -6.5119855 -6.5116684 -6.5116609 -6.5045583 -6.5045519 -6.5045289 -6.5044960 -5.7618659 -5.7618635 -3.3046109 -3.3046052 -3.2771474 -3.2771449 -3.2564342 -3.2564337 -1.5119404 -1.5119316 -1.5108777 -1.5104204 -1.5074590 -1.5068534 -1.5043259 -1.5041404 -1.5040539 -1.5035449 -1.5033284 -1.5031105 -1.5023275 -1.5018848 -1.5007304 -1.5003953 -1.4990655 -1.4983868 -1.4970242 -1.4964527 -0.1991065 -0.0743759 0.0104839 0.0212641 0.2728369 0.2931943 0.3540981 0.3545599 0.3778640 0.3850181 0.4456757 0.4724294 0.4818844 0.4905014 0.4981139 0.5088026 0.5378769 0.5484173 0.6404671 0.6501291 0.6783799 0.7141643 0.7253676 0.7904085 0.8582180 0.8913295 0.9546615 1.0201351 1.0836899 1.1497378 1.1682319 1.2466584 1.2708070 1.3241309 1.3684512 1.4298062 1.4768282 1.5135626 1.5282855 1.5657272 1.5811772 1.6031100 1.6481988 1.6516176 1.7015473 1.7585237 1.7825082 1.8208744 1.8592997 1.8826812 1.9063270 1.9360637 1.9796940 1.9913530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.35556 109 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5141853 -6.5141832 -6.5141789 -6.5119892 -6.5119856 -6.5116662 -6.5116584 -6.5045575 -6.5045484 -6.5045262 -6.5044973 -5.7618615 -5.7618596 -3.3046796 -3.3046760 -3.2771408 -3.2771377 -3.2564282 -3.2564278 -1.5118707 -1.5117390 -1.5108005 -1.5105880 -1.5075740 -1.5069587 -1.5044238 -1.5042687 -1.5042128 -1.5037335 -1.5027941 -1.5027132 -1.5022614 -1.5018405 -1.5004634 -1.5001358 -1.4989897 -1.4983916 -1.4969567 -1.4964630 -0.1838886 -0.0646578 0.0171476 0.0305787 0.2568265 0.3032327 0.3340699 0.3596997 0.3813175 0.3872715 0.4353939 0.4696204 0.4771403 0.4877029 0.4942559 0.5072154 0.5329597 0.5471708 0.6424577 0.6494981 0.6729390 0.7137169 0.7292744 0.7784807 0.8490261 0.8747998 0.9440829 1.0161130 1.0624142 1.1527788 1.1712846 1.2235687 1.2849612 1.3314605 1.3732607 1.4169124 1.4735670 1.5022552 1.5297893 1.5661027 1.5788457 1.5893034 1.6489398 1.6501889 1.6882888 1.7485924 1.7986562 1.8224684 1.8506590 1.8847327 1.8851813 1.9593242 1.9857512 1.9920628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.37778 110 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142055 -6.5141951 -6.5141900 -6.5141847 -6.5119881 -6.5119850 -6.5116652 -6.5116583 -6.5045555 -6.5045473 -6.5045216 -6.5044979 -5.7618578 -5.7618563 -3.3047414 -3.3047399 -3.2771348 -3.2771319 -3.2564228 -3.2564218 -1.5118716 -1.5116116 -1.5106855 -1.5106652 -1.5076914 -1.5071569 -1.5045543 -1.5043768 -1.5043593 -1.5038665 -1.5023547 -1.5023541 -1.5021459 -1.5017755 -1.5002296 -1.4999174 -1.4989071 -1.4983670 -1.4969041 -1.4964740 -0.1680338 -0.0565264 0.0231068 0.0393109 0.2423027 0.3136211 0.3139206 0.3615573 0.3855522 0.3901105 0.4266532 0.4663552 0.4715201 0.4848497 0.4910648 0.5059919 0.5288657 0.5457183 0.6444211 0.6495819 0.6710521 0.7145572 0.7338472 0.7654227 0.8432469 0.8578811 0.9321219 1.0169117 1.0396678 1.1595880 1.1764464 1.2031360 1.3001556 1.3390703 1.3724829 1.4085465 1.4595922 1.4909949 1.5367938 1.5626829 1.5731227 1.5874554 1.6348976 1.6584926 1.6870746 1.7355880 1.7805421 1.8385356 1.8394221 1.8626231 1.9091304 1.9527534 1.9755923 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)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.40000 111 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142124 -6.5142032 -6.5141949 -6.5141948 -6.5119880 -6.5119846 -6.5116656 -6.5116600 -6.5045540 -6.5045469 -6.5045193 -6.5045015 -5.7618546 -5.7618534 -3.3047963 -3.3047951 -3.2771297 -3.2771268 -3.2564184 -3.2564174 -1.5119224 -1.5115774 -1.5106448 -1.5105825 -1.5077828 -1.5073173 -1.5046742 -1.5045329 -1.5044730 -1.5040704 -1.5022436 -1.5021483 -1.5018428 -1.5016365 -1.4999721 -1.4997417 -1.4988971 -1.4983944 -1.4968466 -1.4965018 -0.1516821 -0.0511478 0.0286423 0.0470002 0.2316401 0.2941349 0.3218814 0.3641368 0.3780260 0.4014098 0.4224374 0.4619279 0.4654953 0.4817361 0.4887988 0.5043456 0.5262447 0.5440343 0.6462472 0.6500351 0.6719970 0.7156122 0.7388983 0.7530813 0.8395579 0.8416833 0.9207930 1.0167360 1.0218157 1.1679771 1.1693715 1.1997574 1.3162405 1.3460302 1.3605004 1.4111625 1.4415433 1.4783018 1.5435392 1.5476745 1.5811659 1.5910691 1.6180550 1.6691437 1.6901035 1.7219516 1.7620503 1.8287170 1.8404917 1.8426692 1.9359027 1.9404657 1.9713804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 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 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 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.42222 112 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142120 -6.5142100 -6.5141994 -6.5119901 -6.5119896 -6.5116651 -6.5116588 -6.5045530 -6.5045458 -6.5045196 -6.5045041 -5.7618519 -5.7618510 -3.3048416 -3.3048410 -3.2771255 -3.2771229 -3.2564147 -3.2564139 -1.5119812 -1.5117317 -1.5106448 -1.5105013 -1.5078594 -1.5074290 -1.5047578 -1.5047094 -1.5045491 -1.5042467 -1.5021997 -1.5020651 -1.5015961 -1.5014346 -1.4997911 -1.4996061 -1.4988275 -1.4984236 -1.4968546 -1.4965214 -0.1350242 -0.0497685 0.0343180 0.0530962 0.2253559 0.2763020 0.3255717 0.3665567 0.3706934 0.4134041 0.4217785 0.4561877 0.4597404 0.4782179 0.4874133 0.5014921 0.5256468 0.5420948 0.6478487 0.6505967 0.6750395 0.7155155 0.7434887 0.7439295 0.8274243 0.8362588 0.9125601 0.9944180 1.0300945 1.1477100 1.1813531 1.2102435 1.3329752 1.3439481 1.3504364 1.4184019 1.4254509 1.4639757 1.5267676 1.5574771 1.5841881 1.5965552 1.6098130 1.6786359 1.6922726 1.7099518 1.7445017 1.8179835 1.8245893 1.8445784 1.9245736 1.9271508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.44444 113 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142146 -6.5142130 -6.5141966 -6.5119891 -6.5119887 -6.5116643 -6.5116544 -6.5045483 -6.5045431 -6.5045159 -6.5045042 -5.7618496 -5.7618491 -3.3048751 -3.3048746 -3.2771210 -3.2771199 -3.2564112 -3.2564098 -1.5119701 -1.5118085 -1.5105437 -1.5104194 -1.5078839 -1.5074220 -1.5048057 -1.5047075 -1.5045423 -1.5043161 -1.5021824 -1.5020325 -1.5013382 -1.5012212 -1.4996498 -1.4994912 -1.4987468 -1.4984355 -1.4967818 -1.4965341 -0.1183241 -0.0531207 0.0405143 0.0570161 0.2233144 0.2606793 0.3263648 0.3543219 0.3808541 0.4219070 0.4251785 0.4497076 0.4548801 0.4739579 0.4868353 0.4975753 0.5268606 0.5398922 0.6491926 0.6510716 0.6796043 0.7123756 0.7389957 0.7478991 0.8166901 0.8315824 0.9097964 0.9733101 1.0411847 1.1266428 1.1947454 1.2217646 1.3286942 1.3462456 1.3528998 1.4164374 1.4236291 1.4491176 1.5149426 1.5552627 1.5868923 1.6027183 1.6156144 1.6774630 1.6925682 1.7083675 1.7293651 1.7974955 1.8248827 1.8475867 1.9070579 1.9139341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2243.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18182 0.46667 114 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142212 -6.5142193 -6.5142053 -6.5119925 -6.5119914 -6.5116640 -6.5116563 -6.5045479 -6.5045461 -6.5045131 -6.5045062 -5.7618482 -5.7618480 -3.3048989 -3.3048986 -3.2771188 -3.2771179 -3.2564093 -3.2564080 -1.5120335 -1.5119186 -1.5104872 -1.5104035 -1.5078978 -1.5075842 -1.5049062 -1.5047998 -1.5045607 -1.5044105 -1.5021447 -1.5020483 -1.5011633 -1.5011225 -1.4995475 -1.4994147 -1.4986756 -1.4985140 -1.4967580 -1.4966409 -0.1019517 -0.0609909 0.0469350 0.0582835 0.2249808 0.2476441 0.3270198 0.3433917 0.3925721 0.4201049 0.4354671 0.4441964 0.4519447 0.4684126 0.4870441 0.4935322 0.5291501 0.5374181 0.6502267 0.6513320 0.6852546 0.7061344 0.7397389 0.7492394 0.8113493 0.8249394 0.9135407 0.9539300 1.0546591 1.1064281 1.2085342 1.2294856 1.3189391 1.3385948 1.3695158 1.4166118 1.4197683 1.4375977 1.5108650 1.5416151 1.5970436 1.6079247 1.6259624 1.6649272 1.6921756 1.7088105 1.7267225 1.7774744 1.8305660 1.8501538 1.8927616 1.9016727 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= 0.00000 0.18182 0.48889 115 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142212 -6.5142198 -6.5142190 -6.5119913 -6.5119912 -6.5116624 -6.5116595 -6.5045454 -6.5045445 -6.5045117 -6.5045113 -5.7618476 -5.7618475 -3.3049114 -3.3049113 -3.2771174 -3.2771169 -3.2564081 -3.2564077 -1.5120279 -1.5119947 -1.5104506 -1.5103845 -1.5078687 -1.5078045 -1.5048441 -1.5048172 -1.5045821 -1.5045224 -1.5020835 -1.5020660 -1.5010642 -1.5010486 -1.4994662 -1.4994041 -1.4986458 -1.4985868 -1.4966979 -1.4966681 -0.0864238 -0.0724567 0.0526895 0.0567357 0.2297718 0.2373456 0.3295464 0.3349501 0.4041586 0.4140113 0.4408116 0.4417175 0.4542178 0.4613839 0.4881384 0.4902738 0.5318912 0.5347178 0.6509309 0.6513001 0.6917446 0.6988449 0.7432892 0.7472383 0.8122111 0.8176622 0.9230452 0.9368996 1.0701838 1.0875232 1.2210533 1.2292717 1.3185151 1.3268420 1.3876409 1.4053070 1.4226228 1.4302207 1.5156896 1.5270465 1.6061773 1.6099024 1.6375283 1.6506408 1.6938599 1.6997969 1.7409078 1.7585047 1.8394611 1.8477640 1.8872173 1.8917841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.00000 116 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140889 -6.5140488 -6.5140454 -6.5119928 -6.5119875 -6.5116792 -6.5116732 -6.5045792 -6.5045784 -6.5045671 -6.5044728 -5.7619181 -5.7619139 -3.3036996 -3.3036932 -3.2772327 -3.2772293 -3.2565122 -3.2565094 -1.5164088 -1.5158523 -1.5102523 -1.5101626 -1.5089575 -1.5078350 -1.5054498 -1.5046337 -1.5034739 -1.5033252 -1.5026759 -1.5023189 -1.5019725 -1.5017182 -1.5013749 -1.5010424 -1.4995591 -1.4983728 -1.4975485 -1.4964503 -0.3108826 -0.1869395 -0.0636962 -0.0605287 0.1777986 0.2641094 0.2953339 0.3818213 0.4374865 0.4922390 0.4979068 0.4982629 0.5124151 0.5138996 0.5241597 0.5434893 0.5535742 0.5594642 0.7064843 0.7615439 0.7683661 0.8797988 0.8910069 0.9103916 1.0400767 1.0514293 1.1350024 1.1600381 1.1733231 1.2144573 1.2422802 1.3106231 1.3553013 1.3623732 1.3789800 1.3921607 1.4243254 1.4956092 1.4981770 1.5012823 1.5197236 1.5357407 1.5362839 1.6047852 1.6132775 1.6598626 1.6859462 1.6950475 1.6982545 1.8150597 1.8309754 1.9077742 1.9194578 1.9613185 1.9718666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.02222 117 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140940 -6.5140467 -6.5140454 -6.5119884 -6.5119856 -6.5116790 -6.5116740 -6.5045788 -6.5045757 -6.5045657 -6.5044724 -5.7619178 -5.7619135 -3.3037062 -3.3036985 -3.2772323 -3.2772285 -3.2565118 -3.2565084 -1.5163663 -1.5158441 -1.5101677 -1.5100803 -1.5089378 -1.5078337 -1.5054605 -1.5047166 -1.5034318 -1.5032723 -1.5026609 -1.5023131 -1.5020109 -1.5017491 -1.5013695 -1.5010416 -1.4995398 -1.4983739 -1.4975395 -1.4964407 -0.3103518 -0.1864445 -0.0632663 -0.0601107 0.1783436 0.2646009 0.2957809 0.3818817 0.4377129 0.4901019 0.4983627 0.4995406 0.5124571 0.5136020 0.5244128 0.5430996 0.5534754 0.5595695 0.7063736 0.7617041 0.7640038 0.8768510 0.8916049 0.9083692 1.0339043 1.0443628 1.1410125 1.1610554 1.1726767 1.2150558 1.2475749 1.3151113 1.3486972 1.3587582 1.3800106 1.3924589 1.4248330 1.4769325 1.4967277 1.5084484 1.5198309 1.5427055 1.5539659 1.6043305 1.6153457 1.6432887 1.6861063 1.6956065 1.7103482 1.8235084 1.8342416 1.9063645 1.9153072 1.9614342 1.9630941 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) : 0.1 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 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.04444 118 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5141011 -6.5140507 -6.5140484 -6.5119889 -6.5119869 -6.5116802 -6.5116741 -6.5045782 -6.5045752 -6.5045658 -6.5044729 -5.7619168 -5.7619126 -3.3037239 -3.3037161 -3.2772307 -3.2772270 -3.2565103 -3.2565070 -1.5162627 -1.5158002 -1.5100356 -1.5099774 -1.5090030 -1.5079095 -1.5055978 -1.5047751 -1.5033926 -1.5032715 -1.5026743 -1.5023292 -1.5020550 -1.5017887 -1.5014086 -1.5011061 -1.4995409 -1.4983751 -1.4975255 -1.4964378 -0.3087598 -0.1849612 -0.0619784 -0.0588603 0.1799756 0.2660716 0.2971182 0.3820521 0.4383768 0.4862543 0.4986388 0.5016334 0.5126829 0.5128626 0.5251028 0.5417695 0.5532118 0.5599017 0.7058922 0.7521535 0.7621627 0.8663862 0.8933139 0.9050973 1.0170197 1.0252460 1.1579384 1.1630592 1.1700459 1.2168113 1.2627420 1.3235215 1.3270042 1.3590024 1.3821326 1.3849412 1.4338276 1.4501445 1.4966953 1.5184087 1.5282499 1.5457489 1.5777130 1.6036284 1.6234308 1.6350970 1.6743670 1.6834681 1.7475810 1.8371526 1.8483903 1.8967221 1.9015608 1.9558758 1.9706329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.819 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.06667 119 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141179 -6.5141032 -6.5140593 -6.5140545 -6.5119895 -6.5119866 -6.5116802 -6.5116752 -6.5045771 -6.5045770 -6.5045662 -6.5044726 -5.7619152 -5.7619110 -3.3037528 -3.3037452 -3.2772276 -3.2772243 -3.2565077 -3.2565053 -1.5161208 -1.5156259 -1.5098296 -1.5097940 -1.5091396 -1.5079917 -1.5056744 -1.5049167 -1.5033719 -1.5032053 -1.5026817 -1.5023407 -1.5020982 -1.5019171 -1.5014777 -1.5011833 -1.4995457 -1.4983631 -1.4975154 -1.4963897 -0.3061084 -0.1824934 -0.0598366 -0.0567843 0.1826890 0.2685171 0.2993333 0.3823037 0.4394570 0.4820081 0.4990930 0.5023490 0.5110974 0.5141233 0.5261293 0.5391169 0.5528958 0.5604583 0.7042890 0.7361731 0.7628341 0.8477359 0.8959966 0.9039366 0.9927506 0.9982582 1.1607709 1.1676715 1.1827299 1.2201765 1.2844242 1.3040479 1.3240316 1.3493119 1.3723889 1.3972506 1.4300795 1.4498505 1.5012663 1.5155029 1.5345707 1.5538823 1.5828932 1.6048131 1.6325197 1.6554741 1.6613739 1.6839646 1.7874698 1.8417477 1.8593835 1.8868807 1.8921080 1.9560391 1.9843392 1.9847690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.08889 120 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141052 -6.5140606 -6.5140598 -6.5119886 -6.5119860 -6.5116790 -6.5116738 -6.5045755 -6.5045753 -6.5045648 -6.5044733 -5.7619129 -5.7619087 -3.3037924 -3.3037846 -3.2772238 -3.2772204 -3.2565043 -3.2565020 -1.5158893 -1.5153880 -1.5095351 -1.5094686 -1.5092208 -1.5080943 -1.5057325 -1.5050070 -1.5032775 -1.5031411 -1.5026437 -1.5023570 -1.5021807 -1.5019717 -1.5015540 -1.5012740 -1.4995209 -1.4983522 -1.4974822 -1.4963872 -0.3023999 -0.1790470 -0.0568491 -0.0538964 0.1864719 0.2719297 0.3024060 0.3825827 0.4409064 0.4775611 0.4996630 0.5015834 0.5087319 0.5160568 0.5273528 0.5346455 0.5526396 0.5612496 0.6985291 0.7220864 0.7634785 0.8238882 0.8994861 0.9048050 0.9641034 0.9669360 1.1488320 1.1686734 1.2075065 1.2298084 1.2816363 1.3055966 1.3116966 1.3323039 1.3739016 1.4047478 1.4296451 1.4597229 1.5116419 1.5131449 1.5261458 1.5729584 1.5768443 1.6007138 1.6469121 1.6491250 1.6896291 1.7093338 1.8239277 1.8279930 1.8513760 1.8774052 1.9176904 1.9558977 1.9739363 1.9920879 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)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.11111 121 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141155 -6.5140731 -6.5140711 -6.5119895 -6.5119884 -6.5116760 -6.5116708 -6.5045744 -6.5045734 -6.5045637 -6.5044769 -5.7619100 -5.7619060 -3.3038422 -3.3038356 -3.2772193 -3.2772155 -3.2565000 -3.2564980 -1.5156475 -1.5151291 -1.5093993 -1.5091899 -1.5091755 -1.5083512 -1.5058661 -1.5051508 -1.5031790 -1.5031063 -1.5025271 -1.5024150 -1.5022978 -1.5020819 -1.5016417 -1.5014049 -1.4994945 -1.4983460 -1.4974430 -1.4964604 -0.2976385 -0.1746325 -0.0530276 -0.0502169 0.1913081 0.2762958 0.3063054 0.3828107 0.4426486 0.4729152 0.4998580 0.5000919 0.5052384 0.5179627 0.5281009 0.5285504 0.5524780 0.5622968 0.6851291 0.7161031 0.7631555 0.7986894 0.9035709 0.9068018 0.9333290 0.9336219 1.1305357 1.1684976 1.2177788 1.2528216 1.2654667 1.2927371 1.2962181 1.3431586 1.3783089 1.3995250 1.4425056 1.4608693 1.5089983 1.5131691 1.5503540 1.5614999 1.5929954 1.5933201 1.6389222 1.6758929 1.7278171 1.7441965 1.7907271 1.8534020 1.8578391 1.8688702 1.9495333 1.9553709 1.9676759 1.9845233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.13333 122 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141295 -6.5141234 -6.5140788 -6.5140784 -6.5119873 -6.5119859 -6.5116745 -6.5116708 -6.5045720 -6.5045717 -6.5045588 -6.5044780 -5.7619067 -5.7619028 -3.3039010 -3.3038944 -3.2772137 -3.2772100 -3.2564953 -3.2564929 -1.5153148 -1.5148267 -1.5095241 -1.5087583 -1.5087421 -1.5084752 -1.5059942 -1.5052864 -1.5031060 -1.5030390 -1.5024667 -1.5024319 -1.5023795 -1.5021819 -1.5017064 -1.5014972 -1.4994740 -1.4983274 -1.4973661 -1.4964453 -0.2918299 -0.1692640 -0.0483885 -0.0457734 0.1971762 0.2816003 0.3109895 0.3828827 0.4445566 0.4679917 0.4970383 0.4975862 0.5022976 0.5194194 0.5204301 0.5293320 0.5523868 0.5636116 0.6696867 0.7148142 0.7564963 0.7795193 0.8990732 0.9007516 0.9087224 0.9106302 1.1073937 1.1651786 1.2214807 1.2500002 1.2521328 1.2729727 1.3124112 1.3518200 1.3848770 1.3924362 1.4441250 1.4695794 1.5007428 1.5140280 1.5643337 1.5864919 1.5909292 1.6045841 1.6361267 1.7079357 1.7571356 1.7662178 1.7811374 1.8417523 1.8545819 1.9038399 1.9413384 1.9628895 1.9674850 1.9919589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.819 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.15556 123 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141302 -6.5141302 -6.5140864 -6.5140855 -6.5119866 -6.5119853 -6.5116721 -6.5116695 -6.5045702 -6.5045695 -6.5045555 -6.5044789 -5.7619028 -5.7618991 -3.3039667 -3.3039613 -3.2772073 -3.2772035 -3.2564895 -3.2564873 -1.5149021 -1.5144883 -1.5096844 -1.5086544 -1.5082331 -1.5082330 -1.5061119 -1.5054295 -1.5031417 -1.5028549 -1.5025684 -1.5024871 -1.5023682 -1.5021649 -1.5018465 -1.5015801 -1.4994293 -1.4983133 -1.4973186 -1.4964406 -0.2849809 -0.1629608 -0.0429545 -0.0406057 0.2040472 0.2878208 0.3164035 0.3826323 0.4463441 0.4627686 0.4852152 0.4949963 0.5023571 0.5141787 0.5202702 0.5291431 0.5523125 0.5651720 0.6567668 0.7149821 0.7365223 0.7747287 0.8657756 0.8702898 0.9130901 0.9132051 1.0813230 1.1567003 1.2175908 1.2326138 1.2394309 1.2597538 1.3464270 1.3499018 1.3826428 1.3922481 1.4397928 1.4791635 1.4936919 1.5187457 1.5754148 1.6053766 1.6123621 1.6263122 1.6361995 1.7254626 1.7365073 1.7989351 1.8153201 1.8377791 1.8525526 1.9245747 1.9276608 1.9568646 1.9634470 1.9921247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.17778 124 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141384 -6.5141353 -6.5141022 -6.5140947 -6.5119873 -6.5119865 -6.5116709 -6.5116678 -6.5045694 -6.5045669 -6.5045512 -6.5044804 -5.7618985 -5.7618950 -3.3040385 -3.3040352 -3.2772000 -3.2771966 -3.2564820 -3.2564812 -1.5144519 -1.5141204 -1.5098690 -1.5089211 -1.5077714 -1.5076760 -1.5062589 -1.5055984 -1.5032290 -1.5027352 -1.5026981 -1.5025434 -1.5023463 -1.5020726 -1.5020551 -1.5016428 -1.4993826 -1.4982771 -1.4972692 -1.4964917 -0.2771018 -0.1557491 -0.0367557 -0.0347663 0.2118835 0.2949304 0.3224756 0.3817876 0.4469831 0.4578097 0.4672148 0.4922182 0.5020553 0.5106419 0.5204902 0.5274440 0.5522047 0.5668220 0.6474931 0.7138953 0.7157624 0.7745286 0.8332233 0.8411175 0.9161019 0.9174402 1.0542166 1.1422655 1.1953100 1.2266049 1.2307413 1.2537929 1.3354370 1.3595710 1.3963710 1.3998062 1.4397318 1.4528539 1.5157202 1.5372855 1.5790886 1.6228575 1.6304297 1.6412236 1.6576207 1.7009300 1.7532307 1.8222102 1.8388087 1.8452348 1.8569148 1.9115516 1.9308331 1.9596652 1.9626694 1.9790719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.20000 125 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141420 -6.5141062 -6.5141018 -6.5119903 -6.5119877 -6.5116678 -6.5116674 -6.5045686 -6.5045656 -6.5045476 -6.5044813 -5.7618940 -5.7618905 -3.3041172 -3.3041125 -3.2771928 -3.2771893 -3.2564756 -3.2564738 -1.5140464 -1.5137315 -1.5100546 -1.5091538 -1.5071527 -1.5070656 -1.5063412 -1.5057712 -1.5033988 -1.5028904 -1.5027576 -1.5024396 -1.5023503 -1.5022062 -1.5018971 -1.5016072 -1.4993260 -1.4983602 -1.4972783 -1.4964522 -0.2682051 -0.1476641 -0.0298330 -0.0283255 0.2206379 0.3028932 0.3291084 0.3797927 0.4432237 0.4458102 0.4557242 0.4893459 0.5005402 0.5093347 0.5199996 0.5240050 0.5520174 0.5682081 0.6415821 0.6936744 0.7169092 0.7737373 0.8023370 0.8156035 0.9181014 0.9208580 1.0278095 1.1235531 1.1710021 1.2127212 1.2303835 1.2533422 1.3255888 1.3407354 1.4079893 1.4150341 1.4298237 1.4601182 1.5237697 1.5725941 1.5806450 1.6353881 1.6359936 1.6460524 1.6697020 1.7066818 1.7728691 1.8260157 1.8373149 1.8497683 1.8800322 1.9048453 1.9404703 1.9611679 1.9672534 1.9805586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.22222 126 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141624 -6.5141477 -6.5141260 -6.5141191 -6.5119926 -6.5119908 -6.5116684 -6.5116667 -6.5045738 -6.5045637 -6.5045437 -6.5044865 -5.7618894 -5.7618860 -3.3042012 -3.3041956 -3.2771852 -3.2771819 -3.2564691 -3.2564677 -1.5136158 -1.5134003 -1.5103354 -1.5094295 -1.5066491 -1.5065028 -1.5064380 -1.5059220 -1.5035495 -1.5031864 -1.5030682 -1.5024007 -1.5023730 -1.5022832 -1.5016892 -1.5016372 -1.4993114 -1.4983563 -1.4972513 -1.4964585 -0.2583079 -0.1387546 -0.0222385 -0.0213786 0.2302429 0.3116616 0.3361715 0.3753055 0.4241833 0.4342937 0.4565574 0.4863936 0.4980996 0.5090455 0.5176981 0.5200122 0.5517037 0.5687834 0.6382993 0.6772280 0.7182617 0.7680622 0.7737986 0.7981013 0.9178226 0.9224982 1.0040111 1.1031159 1.1492219 1.1967468 1.2267958 1.2569653 1.3194901 1.3205861 1.3945995 1.4169365 1.4304150 1.4987371 1.5303123 1.5790791 1.6012962 1.6304414 1.6402456 1.6564975 1.6638922 1.7411945 1.8047584 1.8062739 1.8304039 1.8445351 1.9003444 1.9072209 1.9489360 1.9635486 1.9779120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 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 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.24444 127 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141724 -6.5141511 -6.5141370 -6.5141355 -6.5119924 -6.5119903 -6.5116677 -6.5116657 -6.5045727 -6.5045609 -6.5045399 -6.5044884 -5.7618847 -5.7618814 -3.3042853 -3.3042799 -3.2771774 -3.2771740 -3.2564620 -3.2564607 -1.5131704 -1.5130287 -1.5105155 -1.5096765 -1.5068029 -1.5061600 -1.5058780 -1.5058630 -1.5037194 -1.5033756 -1.5032241 -1.5025742 -1.5023574 -1.5021215 -1.5015578 -1.5014692 -1.4992528 -1.4983541 -1.4972002 -1.4964655 -0.2474307 -0.1290867 -0.0140512 -0.0140418 0.2406028 0.3211661 0.3434692 0.3652981 0.4067148 0.4220021 0.4578926 0.4832934 0.4953069 0.5086888 0.5117313 0.5178991 0.5512539 0.5679443 0.6369067 0.6649478 0.7193264 0.7487006 0.7548156 0.7917508 0.9131760 0.9213946 0.9852591 1.0828462 1.1314002 1.1794331 1.2178409 1.2634787 1.3018779 1.3173884 1.3725954 1.4265793 1.4327314 1.5304630 1.5365713 1.5760617 1.6112065 1.6279500 1.6421935 1.6492128 1.6969382 1.7637489 1.7968756 1.8027952 1.8331875 1.8570883 1.8966616 1.9253262 1.9361443 1.9754340 1.9994558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.26667 128 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141815 -6.5141595 -6.5141485 -6.5141472 -6.5119922 -6.5119899 -6.5116695 -6.5116652 -6.5045723 -6.5045581 -6.5045372 -6.5044921 -5.7618798 -5.7618767 -3.3043703 -3.3043651 -3.2771696 -3.2771664 -3.2564552 -3.2564538 -1.5128324 -1.5126838 -1.5106891 -1.5099148 -1.5069825 -1.5063470 -1.5052702 -1.5052568 -1.5038870 -1.5035583 -1.5034310 -1.5027886 -1.5023270 -1.5020252 -1.5014485 -1.5012289 -1.4991976 -1.4983554 -1.4971706 -1.4964837 -0.2356017 -0.1187548 -0.0065118 -0.0053375 0.2515627 0.3311787 0.3478878 0.3506473 0.3964771 0.4069930 0.4587880 0.4797491 0.4923536 0.5051164 0.5076163 0.5155856 0.5506223 0.5652665 0.6368277 0.6565327 0.7162284 0.7315387 0.7405257 0.7902696 0.9026504 0.9166912 0.9733348 1.0638080 1.1182969 1.1625026 1.2031776 1.2720168 1.2834341 1.3185270 1.3571167 1.4336244 1.4367229 1.5299788 1.5415651 1.5867583 1.6017082 1.6382404 1.6488490 1.6520446 1.7392629 1.7457651 1.7810701 1.8090386 1.8356204 1.8917477 1.9037034 1.9242141 1.9285294 1.9776914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 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= 0.00000 0.22727 0.28889 129 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141671 -6.5141587 -6.5141536 -6.5119936 -6.5119921 -6.5116709 -6.5116677 -6.5045708 -6.5045610 -6.5045350 -6.5044949 -5.7618750 -5.7618722 -3.3044541 -3.3044483 -3.2771620 -3.2771596 -3.2564488 -3.2564469 -1.5124865 -1.5123788 -1.5108458 -1.5101393 -1.5071552 -1.5065568 -1.5046814 -1.5046145 -1.5040538 -1.5037368 -1.5036191 -1.5029978 -1.5023167 -1.5020061 -1.5012342 -1.5009911 -1.4992540 -1.4983994 -1.4971324 -1.4964920 -0.2228569 -0.1078920 0.0010213 0.0037501 0.2627864 0.3256448 0.3426317 0.3567038 0.3905115 0.3908937 0.4585154 0.4753811 0.4892542 0.4991777 0.5054525 0.5128398 0.5497945 0.5607942 0.6376484 0.6512853 0.7024189 0.7293260 0.7294870 0.7891416 0.8880039 0.9080499 0.9668732 1.0465107 1.1096191 1.1478355 1.1850939 1.2627723 1.2820027 1.3221194 1.3499641 1.4316675 1.4469495 1.5143617 1.5417712 1.5882982 1.5954804 1.6428097 1.6541713 1.6866374 1.7229302 1.7479505 1.7935280 1.7964766 1.8543694 1.8841934 1.9118922 1.9368381 1.9511977 1.9787115 1.9990129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.31111 130 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141745 -6.5141679 -6.5141642 -6.5119929 -6.5119912 -6.5116693 -6.5116660 -6.5045691 -6.5045583 -6.5045307 -6.5044959 -5.7618703 -5.7618677 -3.3045348 -3.3045287 -3.2771544 -3.2771520 -3.2564420 -3.2564401 -1.5121734 -1.5120718 -1.5109289 -1.5103417 -1.5072886 -1.5067271 -1.5042146 -1.5041649 -1.5041231 -1.5037821 -1.5037491 -1.5031704 -1.5022725 -1.5019732 -1.5009795 -1.5007059 -1.4991901 -1.4984030 -1.4970741 -1.4964974 -0.2092418 -0.0966954 0.0082714 0.0130559 0.2729757 0.3051786 0.3535256 0.3564399 0.3782120 0.3871275 0.4556416 0.4706752 0.4858766 0.4944942 0.5021395 0.5099367 0.5487686 0.5551117 0.6390394 0.6483853 0.6887554 0.7218201 0.7321206 0.7865122 0.8731354 0.8958975 0.9627030 1.0311629 1.1031691 1.1370920 1.1675519 1.2397961 1.2930907 1.3276073 1.3492750 1.4251866 1.4562048 1.5002312 1.5324478 1.5844475 1.5978374 1.6436558 1.6585595 1.6997810 1.7275284 1.7339750 1.7820992 1.8315310 1.8549538 1.8770987 1.9042537 1.9642988 1.9647583 1.9786950 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)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.33333 131 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141936 -6.5141816 -6.5141734 -6.5141717 -6.5119917 -6.5119909 -6.5116684 -6.5116635 -6.5045694 -6.5045555 -6.5045261 -6.5044985 -5.7618659 -5.7618636 -3.3046110 -3.3046053 -3.2771478 -3.2771450 -3.2564355 -3.2564337 -1.5119230 -1.5119156 -1.5109201 -1.5104919 -1.5074134 -1.5068653 -1.5043751 -1.5041259 -1.5041066 -1.5035862 -1.5033325 -1.5031756 -1.5022202 -1.5020036 -1.5007208 -1.5004081 -1.4991260 -1.4984317 -1.4970123 -1.4964891 -0.1948192 -0.0854609 0.0149166 0.0223547 0.2729562 0.2962927 0.3418030 0.3641980 0.3786064 0.3846634 0.4483600 0.4672768 0.4819166 0.4908254 0.4980948 0.5073077 0.5475407 0.5490399 0.6407592 0.6470878 0.6788187 0.7173298 0.7359417 0.7811713 0.8613078 0.8812764 0.9584637 1.0181344 1.0942953 1.1313308 1.1555995 1.2160556 1.3048987 1.3345279 1.3512400 1.4145943 1.4614526 1.4908056 1.5196041 1.5891768 1.5969939 1.6376109 1.6573056 1.6885435 1.7114873 1.7634018 1.7819986 1.8458710 1.8478585 1.8732894 1.9176521 1.9455744 1.9785468 1.9979168 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)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22727 0.35556 132 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5141831 -6.5141784 -6.5141768 -6.5119902 -6.5119897 -6.5116662 -6.5116610 -6.5045678 -6.5045518 -6.5045219 -6.5044991 -5.7618614 -5.7618597 -3.3046787 -3.3046761 -3.2771412 -3.2771378 -3.2564291 -3.2564278 -1.5118298 -1.5117189 -1.5108397 -1.5106263 -1.5075304 -1.5069703 -1.5044761 -1.5042958 -1.5042225 -1.5036326 -1.5027957 -1.5027358 -1.5021545 -1.5019625 -1.5004475 -1.5001486 -1.4990559 -1.4984318 -1.4969434 -1.4964978 -0.1796713 -0.0746496 0.0206472 0.0313502 0.2582272 0.3044168 0.3220866 0.3714368 0.3825610 0.3863001 0.4377758 0.4649335 0.4770232 0.4875350 0.4941718 0.5053189 0.5432260 0.5461158 0.6426045 0.6468374 0.6727450 0.7147602 0.7404585 0.7727933 0.8541714 0.8654851 0.9527076 1.0084553 1.0791734 1.1307925 1.1518212 1.1936921 1.3169699 1.3425006 1.3508398 1.4048965 1.4569210 1.4845051 1.5151616 1.5950099 1.5970158 1.6218709 1.6466162 1.6884898 1.7048977 1.7504804 1.8098427 1.8394768 1.8428762 1.8807522 1.9188479 1.9502398 1.9856110 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.37778 133 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142052 -6.5141989 -6.5141958 -6.5141883 -6.5119905 -6.5119897 -6.5116614 -6.5116599 -6.5045686 -6.5045494 -6.5045184 -6.5044966 -5.7618578 -5.7618564 -3.3047426 -3.3047408 -3.2771349 -3.2771318 -3.2564240 -3.2564227 -1.5118280 -1.5115468 -1.5107463 -1.5107350 -1.5076494 -1.5072018 -1.5046332 -1.5045055 -1.5043362 -1.5039579 -1.5024075 -1.5023837 -1.5020609 -1.5019393 -1.5001239 -1.4999057 -1.4989864 -1.4984445 -1.4969043 -1.4965212 -0.1639077 -0.0649806 0.0253012 0.0396507 0.2436569 0.3020713 0.3148682 0.3724414 0.3846437 0.3951958 0.4270658 0.4623344 0.4711946 0.4842054 0.4910958 0.5040255 0.5380269 0.5444743 0.6444154 0.6471798 0.6700123 0.7130133 0.7453457 0.7624707 0.8498690 0.8514316 0.9448220 1.0034741 1.0592725 1.1349545 1.1488035 1.1788075 1.3283981 1.3426178 1.3511620 1.4030037 1.4434055 1.4785654 1.5213889 1.5927698 1.6020880 1.6038457 1.6313213 1.6943967 1.7044411 1.7360181 1.8064048 1.8350106 1.8434324 1.8973264 1.9114402 1.9542430 1.9943853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.40000 134 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142106 -6.5142032 -6.5141945 -6.5141941 -6.5119884 -6.5119879 -6.5116591 -6.5116583 -6.5045602 -6.5045485 -6.5045137 -6.5044952 -5.7618545 -5.7618534 -3.3047956 -3.3047952 -3.2771293 -3.2771267 -3.2564181 -3.2564172 -1.5118650 -1.5114963 -1.5106824 -1.5106326 -1.5077199 -1.5073239 -1.5047268 -1.5045395 -1.5043975 -1.5040600 -1.5021800 -1.5021473 -1.5018083 -1.5017544 -1.4998646 -1.4997083 -1.4988970 -1.4983980 -1.4968424 -1.4965294 -0.1476778 -0.0575250 0.0291060 0.0467617 0.2325432 0.2831480 0.3237702 0.3729065 0.3817800 0.4067808 0.4199563 0.4587286 0.4650327 0.4807710 0.4890676 0.5031149 0.5336934 0.5426003 0.6460675 0.6478384 0.6699608 0.7111507 0.7500401 0.7522317 0.8358868 0.8514059 0.9358686 1.0036336 1.0374906 1.1341001 1.1429243 1.1807013 1.3275244 1.3369899 1.3603616 1.4091537 1.4293525 1.4712159 1.5326013 1.5782743 1.5954766 1.5985653 1.6267754 1.6981055 1.7048434 1.7263230 1.7921309 1.8305270 1.8477046 1.8755037 1.9471659 1.9485155 1.9793374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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 = 0.3 K= 0.00000 0.22727 0.42222 135 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142097 -6.5142096 -6.5141985 -6.5119906 -6.5119879 -6.5116589 -6.5116572 -6.5045594 -6.5045479 -6.5045113 -6.5044962 -5.7618519 -5.7618511 -3.3048410 -3.3048406 -3.2771251 -3.2771225 -3.2564144 -3.2564136 -1.5119104 -1.5116638 -1.5106467 -1.5105348 -1.5077979 -1.5074295 -1.5048112 -1.5047026 -1.5044698 -1.5042076 -1.5021163 -1.5020764 -1.5015787 -1.5015259 -1.4996780 -1.4995465 -1.4988320 -1.4984246 -1.4967954 -1.4965423 -0.1311882 -0.0536607 0.0327978 0.0521043 0.2255029 0.2661475 0.3294489 0.3732493 0.3765904 0.4178654 0.4185949 0.4538514 0.4592946 0.4772147 0.4879974 0.5019307 0.5305706 0.5404835 0.6474691 0.6485930 0.6719291 0.7082684 0.7441282 0.7534269 0.8253098 0.8516540 0.9286381 1.0082623 1.0155054 1.1140955 1.1537624 1.1906079 1.3105781 1.3383269 1.3707187 1.4191281 1.4216786 1.4618872 1.5444692 1.5579617 1.5827216 1.5974555 1.6337827 1.6899003 1.7042882 1.7300276 1.7760050 1.8310712 1.8528449 1.8542446 1.9370341 1.9450215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22727 0.44444 136 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142192 -6.5142147 -6.5142028 -6.5119903 -6.5119894 -6.5116582 -6.5116553 -6.5045586 -6.5045495 -6.5045084 -6.5044957 -5.7618497 -5.7618492 -3.3048759 -3.3048747 -3.2771217 -3.2771187 -3.2564113 -3.2564106 -1.5119950 -1.5117672 -1.5105631 -1.5104800 -1.5078289 -1.5075018 -1.5049160 -1.5048117 -1.5044929 -1.5043162 -1.5020718 -1.5020707 -1.5013432 -1.5013233 -1.4995332 -1.4994219 -1.4987577 -1.4984531 -1.4967615 -1.4965606 -0.1147289 -0.0545696 0.0372569 0.0551009 0.2223885 0.2516939 0.3321606 0.3622561 0.3841217 0.4179987 0.4295188 0.4481112 0.4547970 0.4734039 0.4878310 0.4998170 0.5290976 0.5381453 0.6485884 0.6492759 0.6753924 0.7037567 0.7397184 0.7540072 0.8201338 0.8494948 0.9264502 0.9942559 1.0165139 1.0939377 1.1665689 1.2009367 1.2958710 1.3300755 1.3827818 1.4231724 1.4296073 1.4510592 1.5397369 1.5486328 1.5743350 1.6007933 1.6413298 1.6756485 1.7040611 1.7403620 1.7613439 1.8320173 1.8383789 1.8591830 1.9257573 1.9267766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.46667 137 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142184 -6.5142154 -6.5142032 -6.5119908 -6.5119885 -6.5116575 -6.5116540 -6.5045494 -6.5045456 -6.5045063 -6.5044990 -5.7618481 -5.7618480 -3.3048989 -3.3048978 -3.2771184 -3.2771177 -3.2564089 -3.2564077 -1.5119882 -1.5118527 -1.5104871 -1.5104474 -1.5078080 -1.5075491 -1.5048888 -1.5048398 -1.5045134 -1.5043554 -1.5020429 -1.5019717 -1.5011484 -1.5011016 -1.4994379 -1.4993794 -1.4986750 -1.4985208 -1.4967277 -1.4965654 -0.0987127 -0.0604924 0.0426856 0.0553566 0.2226639 0.2401565 0.3341056 0.3517374 0.3939064 0.4170130 0.4375589 0.4429511 0.4532701 0.4689580 0.4886198 0.4967000 0.5293608 0.5356552 0.6493926 0.6497642 0.6799712 0.6978738 0.7392818 0.7512160 0.8212061 0.8436574 0.9310678 0.9743928 1.0277205 1.0748224 1.1803608 1.2066985 1.2878027 1.3160352 1.3959368 1.4307063 1.4338340 1.4432015 1.5262093 1.5375481 1.5826835 1.6032550 1.6462094 1.6621329 1.7068808 1.7388286 1.7620157 1.8132671 1.8468532 1.8651147 1.9105657 1.9145952 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)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22727 0.48889 138 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142207 -6.5142177 -6.5142110 -6.5119918 -6.5119903 -6.5116577 -6.5116560 -6.5045491 -6.5045473 -6.5045029 -6.5045023 -5.7618475 -5.7618474 -3.3049109 -3.3049105 -3.2771173 -3.2771173 -3.2564072 -3.2564071 -1.5120074 -1.5119353 -1.5104541 -1.5104422 -1.5077963 -1.5076828 -1.5049009 -1.5048947 -1.5045369 -1.5044334 -1.5020198 -1.5020004 -1.5010580 -1.5010502 -1.4993789 -1.4993561 -1.4986258 -1.4985680 -1.4967065 -1.4965951 -0.0837319 -0.0706216 0.0483094 0.0528948 0.2257990 0.2315867 0.3374203 0.3432417 0.4039548 0.4123222 0.4400005 0.4403885 0.4572099 0.4634514 0.4904411 0.4932790 0.5309063 0.5331543 0.6498532 0.6499714 0.6854252 0.6915166 0.7419486 0.7464800 0.8271084 0.8354061 0.9416785 0.9565663 1.0414087 1.0572138 1.1936866 1.2038507 1.2901494 1.3012120 1.4095115 1.4229238 1.4392837 1.4439330 1.5208868 1.5257877 1.5940206 1.6016964 1.6486966 1.6527815 1.7144413 1.7259837 1.7770140 1.7945501 1.8579121 1.8659467 1.9020268 1.9052444 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27273 0.00000 139 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140895 -6.5140480 -6.5140445 -6.5119865 -6.5119845 -6.5116785 -6.5116720 -6.5045732 -6.5045723 -6.5045644 -6.5044777 -5.7619178 -5.7619142 -3.3036990 -3.3036928 -3.2772324 -3.2772291 -3.2565119 -3.2565086 -1.5163642 -1.5158911 -1.5101940 -1.5101639 -1.5088704 -1.5079096 -1.5053652 -1.5046600 -1.5034300 -1.5032847 -1.5025715 -1.5023245 -1.5019172 -1.5016159 -1.5014038 -1.5010426 -1.4994649 -1.4984512 -1.4974643 -1.4964629 -0.3053164 -0.2010210 -0.0613142 -0.0548722 0.1805506 0.2749087 0.2780402 0.3966211 0.4312278 0.4986808 0.4987833 0.4991531 0.5114788 0.5125331 0.5270762 0.5437616 0.5527115 0.5589670 0.7112103 0.7467138 0.7760293 0.8596484 0.8779921 0.8971069 1.0434193 1.0517954 1.1386345 1.1706022 1.1897403 1.1986507 1.2458923 1.3150302 1.3525193 1.3720345 1.3721942 1.4045494 1.4182426 1.4811184 1.5050816 1.5176651 1.5273470 1.5481508 1.5621390 1.6057652 1.6318160 1.6792432 1.6969712 1.7053167 1.7083946 1.8027328 1.8031948 1.8751920 1.8965410 1.9353103 1.9434395 1.9899648 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 96 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 1172.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.02222 140 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5140944 -6.5140464 -6.5140446 -6.5119860 -6.5119845 -6.5116784 -6.5116736 -6.5045733 -6.5045726 -6.5045640 -6.5044783 -5.7619175 -5.7619138 -3.3037055 -3.3036985 -3.2772321 -3.2772285 -3.2565115 -3.2565080 -1.5163285 -1.5158907 -1.5101371 -1.5100895 -1.5088594 -1.5079166 -1.5053799 -1.5047426 -1.5034167 -1.5032873 -1.5025755 -1.5023281 -1.5019544 -1.5016576 -1.5014148 -1.5010580 -1.4994608 -1.4984602 -1.4974572 -1.4964630 -0.3047866 -0.2005201 -0.0608866 -0.0544593 0.1810856 0.2754035 0.2785002 0.3966357 0.4314656 0.4950045 0.4992626 0.5014106 0.5118219 0.5122027 0.5274600 0.5434260 0.5526229 0.5591632 0.7110911 0.7468675 0.7716065 0.8576065 0.8786067 0.8941892 1.0373671 1.0448818 1.1446456 1.1705240 1.1920757 1.1991479 1.2492942 1.3187186 1.3509962 1.3609192 1.3735357 1.4044456 1.4221721 1.4641961 1.5067083 1.5252965 1.5417460 1.5517962 1.5665290 1.6037458 1.6321537 1.6619417 1.6899407 1.6998725 1.7327075 1.7994319 1.8197392 1.8739746 1.8893783 1.9320344 1.9423794 1.9950309 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.04444 141 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5141010 -6.5140506 -6.5140464 -6.5119855 -6.5119847 -6.5116804 -6.5116741 -6.5045728 -6.5045728 -6.5045639 -6.5044786 -5.7619166 -5.7619128 -3.3037235 -3.3037157 -3.2772303 -3.2772270 -3.2565102 -3.2565064 -1.5162319 -1.5158491 -1.5100144 -1.5099820 -1.5089155 -1.5079692 -1.5055216 -1.5048106 -1.5033820 -1.5032810 -1.5025959 -1.5023432 -1.5019915 -1.5017069 -1.5014546 -1.5011110 -1.4994608 -1.4984537 -1.4974543 -1.4964730 -0.3031978 -0.1990189 -0.0596049 -0.0532232 0.1826884 0.2768849 0.2798774 0.3966706 0.4321678 0.4907450 0.4995708 0.5024234 0.5112074 0.5130200 0.5285173 0.5422731 0.5524070 0.5597793 0.7105662 0.7473012 0.7596290 0.8496938 0.8803438 0.8884465 1.0207364 1.0261134 1.1614561 1.1683681 1.1979397 1.2007373 1.2601973 1.3241322 1.3310815 1.3573542 1.3796556 1.3909718 1.4365091 1.4396935 1.5174877 1.5395438 1.5423182 1.5709973 1.5778798 1.5977338 1.6330118 1.6528125 1.6752169 1.6894541 1.7700511 1.8020363 1.8477337 1.8663164 1.8698684 1.9279448 1.9531682 1.9775105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.06667 142 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141059 -6.5140575 -6.5140573 -6.5119887 -6.5119859 -6.5116808 -6.5116744 -6.5045747 -6.5045725 -6.5045642 -6.5044804 -5.7619149 -5.7619112 -3.3037525 -3.3037461 -3.2772277 -3.2772244 -3.2565078 -3.2565044 -1.5160982 -1.5157046 -1.5099005 -1.5098110 -1.5090530 -1.5080651 -1.5056092 -1.5049302 -1.5033672 -1.5032656 -1.5026274 -1.5023640 -1.5020764 -1.5018424 -1.5015472 -1.5012066 -1.4994536 -1.4984583 -1.4974338 -1.4964880 -0.3005516 -0.1965204 -0.0574744 -0.0511719 0.1853519 0.2793483 0.2821602 0.3966941 0.4333010 0.4861831 0.5000448 0.5018041 0.5095030 0.5148709 0.5299783 0.5399315 0.5521730 0.5608579 0.7088193 0.7435683 0.7479124 0.8335539 0.8830309 0.8850328 0.9966527 0.9994889 1.1621073 1.1848106 1.2034276 1.2050104 1.2786012 1.3057051 1.3200314 1.3569071 1.3714712 1.3917306 1.4249461 1.4560466 1.5265313 1.5368064 1.5619159 1.5642382 1.5806440 1.6064030 1.6390427 1.6629791 1.6675098 1.6858015 1.8041943 1.8095222 1.8353301 1.8619053 1.8825656 1.9282456 1.9609236 1.9699488 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.08889 143 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141223 -6.5141087 -6.5140642 -6.5140627 -6.5119886 -6.5119860 -6.5116797 -6.5116734 -6.5045732 -6.5045719 -6.5045625 -6.5044803 -5.7619126 -5.7619090 -3.3037924 -3.3037849 -3.2772240 -3.2772206 -3.2565044 -3.2565010 -1.5158858 -1.5154899 -1.5095799 -1.5095397 -1.5091660 -1.5082130 -1.5056900 -1.5050313 -1.5032745 -1.5031843 -1.5026165 -1.5023853 -1.5021061 -1.5019204 -1.5016277 -1.5012878 -1.4994282 -1.4984457 -1.4974028 -1.4964979 -0.2968505 -0.1930304 -0.0545029 -0.0483189 0.1890652 0.2827850 0.2853300 0.3966578 0.4348077 0.4814143 0.5001441 0.5005616 0.5070707 0.5167906 0.5314574 0.5359537 0.5520272 0.5624630 0.7028638 0.7294082 0.7483952 0.8114231 0.8848001 0.8865002 0.9680072 0.9684655 1.1506894 1.1987087 1.2055929 1.2242917 1.2826580 1.2996312 1.3047757 1.3451112 1.3670497 1.3959337 1.4323566 1.4702989 1.5264541 1.5372932 1.5521522 1.5652182 1.5914596 1.6145356 1.6511518 1.6565594 1.6971011 1.7021715 1.7915050 1.8175087 1.8460847 1.8528215 1.9179893 1.9311684 1.9495383 1.9838448 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= 0.00000 0.27273 0.11111 144 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141175 -6.5140724 -6.5140708 -6.5119877 -6.5119867 -6.5116784 -6.5116754 -6.5045745 -6.5045729 -6.5045588 -6.5044826 -5.7619099 -5.7619063 -3.3038424 -3.3038357 -3.2772193 -3.2772160 -3.2565005 -3.2564978 -1.5156294 -1.5152155 -1.5093353 -1.5092006 -1.5091824 -1.5084131 -1.5057941 -1.5051934 -1.5031871 -1.5031504 -1.5025621 -1.5024131 -1.5022390 -1.5020534 -1.5016739 -1.5014317 -1.4994429 -1.4984359 -1.4973446 -1.4964870 -0.2920991 -0.1885581 -0.0507029 -0.0446847 0.1938107 0.2871829 0.2893587 0.3964849 0.4365845 0.4764445 0.4978674 0.5002595 0.5042153 0.5184077 0.5300677 0.5324734 0.5519856 0.5646377 0.6894537 0.7230810 0.7476341 0.7878850 0.8864719 0.8905694 0.9353604 0.9369286 1.1335648 1.2020837 1.2030235 1.2490927 1.2654557 1.2919885 1.3013847 1.3483388 1.3702873 1.3936549 1.4467913 1.4709731 1.5086112 1.5491612 1.5583195 1.5611640 1.6126859 1.6131229 1.6542726 1.6725415 1.7311354 1.7342747 1.7602460 1.8179365 1.8351170 1.8869897 1.9289061 1.9446155 1.9598000 1.9836610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.13333 145 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141254 -6.5141225 -6.5140786 -6.5140783 -6.5119868 -6.5119864 -6.5116755 -6.5116739 -6.5045721 -6.5045720 -6.5045530 -6.5044829 -5.7619064 -5.7619030 -3.3038990 -3.3038947 -3.2772134 -3.2772104 -3.2564938 -3.2564929 -1.5152941 -1.5148964 -1.5094636 -1.5087527 -1.5087442 -1.5085671 -1.5059117 -1.5053296 -1.5031371 -1.5030487 -1.5025170 -1.5024619 -1.5023382 -1.5020750 -1.5017063 -1.5015191 -1.4994065 -1.4983874 -1.4973044 -1.4964854 -0.2863025 -0.1831156 -0.0460921 -0.0402990 0.1995656 0.2925245 0.2942089 0.3960684 0.4384512 0.4712757 0.4952207 0.4952961 0.5034901 0.5195857 0.5228559 0.5325374 0.5520054 0.5673414 0.6736411 0.7217145 0.7409320 0.7701206 0.8891324 0.8944868 0.9021906 0.9050181 1.1114222 1.1941406 1.2023752 1.2418237 1.2526847 1.2895761 1.3146483 1.3617102 1.3758904 1.3910956 1.4480637 1.4724289 1.4837796 1.5510125 1.5709696 1.5945691 1.6117119 1.6257602 1.6544262 1.7012594 1.7279268 1.7623309 1.7715158 1.8207423 1.8276314 1.9156279 1.9291959 1.9454709 1.9692854 1.9987034 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.15556 146 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141277 -6.5141265 -6.5140860 -6.5140848 -6.5119876 -6.5119868 -6.5116707 -6.5116683 -6.5045698 -6.5045691 -6.5045494 -6.5044841 -5.7619025 -5.7618993 -3.3039646 -3.3039619 -3.2772070 -3.2772035 -3.2564881 -3.2564872 -1.5148149 -1.5145117 -1.5096334 -1.5087659 -1.5082247 -1.5082159 -1.5060370 -1.5054275 -1.5031575 -1.5028627 -1.5025273 -1.5025112 -1.5023539 -1.5020675 -1.5019154 -1.5015555 -1.4993610 -1.4983735 -1.4972465 -1.4965299 -0.2794686 -0.1767200 -0.0406946 -0.0352019 0.2062994 0.2987881 0.2998276 0.3952290 0.4400264 0.4659087 0.4844898 0.4923003 0.5037599 0.5162835 0.5202698 0.5312375 0.5520232 0.5703670 0.6600830 0.7220495 0.7233068 0.7648174 0.8677559 0.8728559 0.8928311 0.9001287 1.0860047 1.1783861 1.1949629 1.2264291 1.2423850 1.2816420 1.3534975 1.3618562 1.3833487 1.3865778 1.4383914 1.4569783 1.4903564 1.5553326 1.5930673 1.6164637 1.6279995 1.6354070 1.6557492 1.6997899 1.7261213 1.7851443 1.8064153 1.8252391 1.8397449 1.9245911 1.9298936 1.9447676 1.9538583 1.9946126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.17778 147 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141393 -6.5141362 -6.5141039 -6.5140958 -6.5119892 -6.5119885 -6.5116649 -6.5116631 -6.5045714 -6.5045640 -6.5045449 -6.5044848 -5.7618983 -5.7618953 -3.3040388 -3.3040364 -3.2771997 -3.2771968 -3.2564824 -3.2564819 -1.5143834 -1.5140909 -1.5098432 -1.5090314 -1.5077689 -1.5076767 -1.5061934 -1.5056440 -1.5032508 -1.5027898 -1.5027601 -1.5024548 -1.5023185 -1.5021113 -1.5020015 -1.5015989 -1.4993413 -1.4983553 -1.4972762 -1.4965459 -0.2716075 -0.1693942 -0.0345424 -0.0294479 0.2139724 0.3059436 0.3061451 0.3936517 0.4403575 0.4608014 0.4681590 0.4891940 0.5032398 0.5122522 0.5203915 0.5283397 0.5519711 0.5733499 0.6501276 0.7026898 0.7231161 0.7653256 0.8353841 0.8422205 0.8962935 0.9044757 1.0592078 1.1576964 1.1755155 1.2214255 1.2319167 1.2793406 1.3534516 1.3723270 1.3903986 1.3925580 1.4260002 1.4392744 1.5214950 1.5623042 1.5993613 1.6337800 1.6420860 1.6519162 1.6566620 1.6874644 1.7440161 1.8108731 1.8207862 1.8433263 1.8637011 1.9102259 1.9367317 1.9385936 1.9479606 1.9778574 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.20000 148 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141435 -6.5141148 -6.5141122 -6.5119935 -6.5119914 -6.5116701 -6.5116657 -6.5045778 -6.5045653 -6.5045418 -6.5044898 -5.7618940 -5.7618910 -3.3041183 -3.3041153 -3.2771934 -3.2771897 -3.2564768 -3.2564750 -1.5140086 -1.5137278 -1.5101005 -1.5092904 -1.5071627 -1.5071562 -1.5063377 -1.5058288 -1.5034516 -1.5029735 -1.5029461 -1.5024068 -1.5023231 -1.5022863 -1.5018295 -1.5016369 -1.4993824 -1.4984294 -1.4972780 -1.4965399 -0.2627331 -0.1611691 -0.0276803 -0.0231094 0.2225324 0.3130683 0.3139583 0.3906554 0.4373147 0.4483665 0.4574168 0.4859666 0.5013004 0.5107983 0.5197848 0.5239382 0.5518186 0.5757847 0.6436232 0.6842795 0.7245804 0.7673556 0.8046797 0.8135749 0.8994468 0.9080094 1.0326916 1.1348309 1.1526073 1.2192009 1.2202203 1.2809288 1.3444275 1.3531192 1.3926866 1.3979687 1.4194809 1.4586863 1.5496771 1.5785819 1.5927319 1.6341286 1.6460241 1.6574820 1.6608979 1.7095165 1.7721950 1.8216495 1.8343313 1.8570599 1.8809500 1.8919801 1.9395538 1.9498835 1.9499673 1.9725643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.22222 149 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141625 -6.5141483 -6.5141258 -6.5141195 -6.5119926 -6.5119912 -6.5116665 -6.5116642 -6.5045732 -6.5045614 -6.5045382 -6.5044906 -5.7618893 -5.7618862 -3.3042012 -3.3041959 -3.2771850 -3.2771820 -3.2564698 -3.2564674 -1.5135699 -1.5133938 -1.5102928 -1.5095016 -1.5066210 -1.5065012 -1.5064231 -1.5059602 -1.5035792 -1.5031612 -1.5031199 -1.5024531 -1.5022732 -1.5022195 -1.5016528 -1.5015490 -1.4993299 -1.4984201 -1.4972198 -1.4965026 -0.2528618 -0.1520863 -0.0201604 -0.0162852 0.2319071 0.3204632 0.3227823 0.3845316 0.4286414 0.4291893 0.4567719 0.4826733 0.4985433 0.5104214 0.5169063 0.5198531 0.5515177 0.5770894 0.6398722 0.6696522 0.7261524 0.7692364 0.7764839 0.7884514 0.9013628 0.9098802 1.0080488 1.1118268 1.1314503 1.2034156 1.2179438 1.2848570 1.3276859 1.3389877 1.3729464 1.4063413 1.4203681 1.4937604 1.5605787 1.5810670 1.6073306 1.6318491 1.6394220 1.6657780 1.6673498 1.7475652 1.8062489 1.8180071 1.8384615 1.8511313 1.8781761 1.9005157 1.9446195 1.9487198 1.9701066 1.9922991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.24444 150 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141697 -6.5141509 -6.5141373 -6.5141305 -6.5119925 -6.5119907 -6.5116655 -6.5116631 -6.5045728 -6.5045591 -6.5045339 -6.5044916 -5.7618844 -5.7618816 -3.3042847 -3.3042803 -3.2771772 -3.2771741 -3.2564627 -3.2564605 -1.5131179 -1.5130158 -1.5104775 -1.5097362 -1.5067188 -1.5061902 -1.5058753 -1.5058163 -1.5037373 -1.5033418 -1.5033090 -1.5026155 -1.5022444 -1.5020836 -1.5014470 -1.5014293 -1.4992786 -1.4984135 -1.4971743 -1.4965059 -0.2420161 -0.1422028 -0.0120607 -0.0091073 0.2419852 0.3281085 0.3323326 0.3720917 0.4136440 0.4167457 0.4575555 0.4791842 0.4955553 0.5098788 0.5108264 0.5176468 0.5510227 0.5766986 0.6381231 0.6590849 0.7266255 0.7525784 0.7616903 0.7765058 0.9006057 0.9091169 0.9871490 1.0899165 1.1141352 1.1851565 1.2122991 1.2901696 1.2997924 1.3380818 1.3561493 1.4154240 1.4214413 1.5105492 1.5621344 1.5847734 1.6109639 1.6350399 1.6492296 1.6709457 1.6914539 1.7824778 1.8038674 1.8103086 1.8380821 1.8678390 1.8697233 1.9138411 1.9366090 1.9564806 1.9934835 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.26667 151 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141812 -6.5141600 -6.5141494 -6.5141472 -6.5119946 -6.5119930 -6.5116657 -6.5116656 -6.5045729 -6.5045608 -6.5045322 -6.5044930 -5.7618796 -5.7618770 -3.3043702 -3.3043654 -3.2771694 -3.2771672 -3.2564558 -3.2564536 -1.5127484 -1.5126770 -1.5106662 -1.5099947 -1.5069345 -1.5063950 -1.5052753 -1.5052643 -1.5039202 -1.5035469 -1.5035353 -1.5028426 -1.5022416 -1.5020450 -1.5012865 -1.5012113 -1.4992765 -1.4984539 -1.4971389 -1.4965191 -0.2302250 -0.1315987 -0.0034823 -0.0017525 0.2525804 0.3355743 0.3421540 0.3532503 0.4013035 0.4049923 0.4584785 0.4752541 0.4925062 0.5045568 0.5085158 0.5150784 0.5503077 0.5742701 0.6377685 0.6521222 0.7193033 0.7402521 0.7447682 0.7779398 0.8955293 0.9048560 0.9720176 1.0698732 1.1018659 1.1658993 1.2019577 1.2711882 1.2963526 1.3411687 1.3450095 1.4212420 1.4249962 1.5010712 1.5531217 1.6057339 1.6061048 1.6474810 1.6609508 1.6784717 1.7304929 1.7822988 1.7831071 1.8082054 1.8423264 1.8655579 1.9096645 1.9161185 1.9324941 1.9590880 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= 0.00000 0.27273 0.28889 152 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141817 -6.5141669 -6.5141572 -6.5141537 -6.5119934 -6.5119922 -6.5116644 -6.5116643 -6.5045713 -6.5045587 -6.5045280 -6.5044935 -5.7618748 -5.7618723 -3.3044538 -3.3044479 -3.2771616 -3.2771594 -3.2564488 -3.2564466 -1.5123986 -1.5122900 -1.5108058 -1.5102025 -1.5070783 -1.5065687 -1.5046407 -1.5046006 -1.5040882 -1.5037259 -1.5036799 -1.5030437 -1.5022013 -1.5019816 -1.5010680 -1.5009327 -1.4992197 -1.4984493 -1.4970881 -1.4965228 -0.2175251 -0.1203850 0.0054421 0.0055484 0.2632696 0.3302880 0.3416503 0.3540507 0.3847911 0.3996726 0.4587946 0.4704620 0.4893650 0.4990433 0.5059977 0.5119593 0.5493650 0.5699188 0.6383730 0.6479585 0.7037003 0.7311331 0.7405507 0.7797662 0.8860511 0.8967541 0.9632165 1.0521320 1.0950047 1.1474020 1.1869674 1.2428976 1.3031660 1.3394031 1.3473349 1.4177644 1.4346018 1.4864675 1.5351745 1.6088478 1.6150064 1.6668623 1.6671011 1.6991641 1.7548996 1.7628103 1.7809010 1.7957431 1.8571649 1.8669109 1.9011582 1.9421622 1.9618185 1.9624797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.00000 0.27273 0.31111 153 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141744 -6.5141680 -6.5141648 -6.5119930 -6.5119914 -6.5116633 -6.5116631 -6.5045704 -6.5045569 -6.5045239 -6.5044941 -5.7618702 -5.7618679 -3.3045346 -3.3045290 -3.2771540 -3.2771519 -3.2564419 -3.2564399 -1.5120823 -1.5120295 -1.5109268 -1.5104156 -1.5072311 -1.5067468 -1.5042532 -1.5041179 -1.5041148 -1.5038521 -1.5037745 -1.5032178 -1.5021582 -1.5019447 -1.5008254 -1.5006726 -1.4991600 -1.4984487 -1.4970362 -1.4965273 -0.2039675 -0.1087247 0.0124940 0.0145295 0.2725039 0.3101991 0.3417092 0.3652681 0.3725601 0.3954642 0.4572518 0.4650757 0.4859337 0.4945201 0.5023360 0.5086001 0.5481998 0.5642673 0.6395663 0.6457652 0.6896875 0.7213973 0.7439286 0.7800582 0.8749911 0.8852783 0.9587344 1.0367311 1.0927156 1.1314286 1.1687802 1.2156537 1.3103640 1.3371217 1.3556422 1.4097624 1.4430172 1.4763378 1.5155480 1.6150725 1.6155884 1.6676134 1.6738199 1.7376287 1.7391608 1.7448608 1.7807128 1.8178533 1.8587853 1.8691408 1.8949217 1.9660434 1.9692441 1.9922609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.33333 154 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141921 -6.5141797 -6.5141734 -6.5141694 -6.5119910 -6.5119891 -6.5116609 -6.5116602 -6.5045663 -6.5045531 -6.5045199 -6.5044928 -5.7618655 -5.7618636 -3.3046086 -3.3046055 -3.2771466 -3.2771442 -3.2564338 -3.2564336 -1.5118219 -1.5118159 -1.5109378 -1.5105771 -1.5073555 -1.5068589 -1.5043685 -1.5041274 -1.5040363 -1.5036001 -1.5032957 -1.5032401 -1.5020886 -1.5019196 -1.5005647 -1.5003863 -1.4990780 -1.4984385 -1.4969614 -1.4965274 -0.1896154 -0.0968593 0.0187229 0.0235391 0.2725062 0.3008722 0.3292448 0.3717682 0.3766747 0.3918294 0.4507100 0.4617701 0.4818527 0.4907226 0.4980665 0.5055354 0.5468271 0.5581700 0.6411122 0.6448987 0.6793252 0.7147695 0.7482825 0.7775203 0.8661480 0.8715885 0.9559804 1.0233255 1.0925623 1.1197139 1.1498130 1.1903781 1.3176343 1.3343522 1.3652288 1.4002223 1.4468954 1.4715882 1.5012027 1.6116808 1.6236156 1.6603298 1.6714127 1.7279599 1.7281149 1.7653003 1.7836730 1.8376601 1.8568504 1.8706113 1.9075660 1.9700723 1.9793847 1.9953463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27273 0.35556 155 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141887 -6.5141778 -6.5141775 -6.5119897 -6.5119891 -6.5116604 -6.5116594 -6.5045665 -6.5045528 -6.5045154 -6.5044937 -5.7618613 -5.7618599 -3.3046784 -3.3046766 -3.2771406 -3.2771377 -3.2564279 -3.2564277 -1.5117555 -1.5116137 -1.5108909 -1.5107056 -1.5074879 -1.5070351 -1.5045353 -1.5043337 -1.5041501 -1.5036687 -1.5027967 -1.5027607 -1.5020338 -1.5018978 -1.5003346 -1.5001341 -1.4990181 -1.4984471 -1.4969258 -1.4965213 -0.1745578 -0.0851612 0.0238548 0.0321417 0.2591602 0.3072618 0.3106069 0.3764420 0.3842086 0.3924263 0.4400917 0.4599433 0.4767181 0.4871460 0.4941543 0.5032145 0.5452463 0.5522973 0.6427831 0.6448703 0.6726202 0.7101414 0.7529905 0.7714818 0.8571966 0.8619284 0.9533742 1.0115695 1.0894309 1.1135223 1.1333319 1.1691831 1.3243414 1.3264276 1.3748847 1.3954635 1.4419821 1.4695462 1.4987995 1.6069658 1.6293790 1.6480755 1.6587318 1.7216627 1.7230510 1.7524383 1.8170640 1.8381709 1.8507849 1.8851055 1.9320215 1.9573846 1.9852830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.37778 156 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142032 -6.5141982 -6.5141879 -6.5141874 -6.5119896 -6.5119887 -6.5116608 -6.5116594 -6.5045655 -6.5045519 -6.5045129 -6.5044945 -5.7618576 -5.7618565 -3.3047411 -3.3047409 -3.2771347 -3.2771319 -3.2564226 -3.2564226 -1.5117577 -1.5115046 -1.5108010 -1.5107860 -1.5075997 -1.5072126 -1.5046784 -1.5045005 -1.5042656 -1.5038830 -1.5023800 -1.5023775 -1.5019538 -1.5018571 -1.5001085 -1.4999043 -1.4989535 -1.4984593 -1.4968773 -1.4965421 -0.1589121 -0.0742175 0.0276179 0.0399163 0.2447434 0.2912534 0.3173917 0.3810074 0.3824075 0.4029037 0.4284500 0.4578064 0.4706042 0.4835133 0.4912976 0.5017402 0.5434655 0.5469662 0.6444109 0.6453507 0.6690992 0.7064998 0.7573690 0.7628408 0.8438216 0.8623375 0.9501580 1.0019568 1.0775389 1.1131507 1.1193042 1.1578187 1.3120672 1.3290420 1.3824441 1.3982898 1.4339001 1.4677177 1.5064155 1.6024918 1.6191417 1.6393508 1.6475499 1.7141977 1.7207933 1.7479203 1.8272920 1.8360541 1.8488912 1.9175506 1.9288196 1.9514249 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)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.40000 157 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142107 -6.5142038 -6.5141983 -6.5141959 -6.5119920 -6.5119888 -6.5116610 -6.5116590 -6.5045659 -6.5045547 -6.5045114 -6.5044985 -5.7618545 -5.7618536 -3.3047969 -3.3047956 -3.2771297 -3.2771271 -3.2564195 -3.2564186 -1.5118203 -1.5114886 -1.5107794 -1.5107054 -1.5076855 -1.5073367 -1.5047860 -1.5046632 -1.5043838 -1.5040992 -1.5021698 -1.5021695 -1.5018788 -1.5017419 -1.4998618 -1.4997086 -1.4988950 -1.4985051 -1.4968438 -1.4965538 -0.1428409 -0.0649453 0.0301019 0.0463299 0.2332812 0.2730505 0.3269162 0.3806686 0.3823489 0.4145897 0.4188677 0.4547723 0.4642398 0.4798162 0.4896115 0.5009023 0.5414732 0.5422457 0.6458656 0.6460986 0.6681320 0.7030668 0.7535839 0.7602385 0.8335078 0.8655180 0.9461335 0.9959949 1.0587915 1.1020623 1.1179037 1.1597177 1.2943077 1.3288664 1.3859082 1.4064710 1.4330107 1.4647016 1.5182349 1.5992384 1.5996342 1.6177384 1.6540988 1.7002354 1.7191672 1.7537950 1.8184076 1.8374956 1.8560317 1.9089503 1.9497358 1.9560418 1.9908094 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= 0.00000 0.27273 0.42222 158 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142157 -6.5142100 -6.5142097 -6.5141983 -6.5119910 -6.5119907 -6.5116601 -6.5116579 -6.5045630 -6.5045546 -6.5045076 -6.5044977 -5.7618518 -5.7618512 -3.3048413 -3.3048406 -3.2771252 -3.2771229 -3.2564157 -3.2564138 -1.5118586 -1.5116354 -1.5107291 -1.5106079 -1.5077683 -1.5074380 -1.5048655 -1.5047911 -1.5044443 -1.5041951 -1.5021134 -1.5020391 -1.5016355 -1.5015231 -1.4996765 -1.4995458 -1.4988328 -1.4984804 -1.4967993 -1.4965623 -0.1265718 -0.0586660 0.0320186 0.0507840 0.2255906 0.2570010 0.3340404 0.3777432 0.3818636 0.4145574 0.4256521 0.4506086 0.4585126 0.4761837 0.4889820 0.5003595 0.5381792 0.5393254 0.6469392 0.6470547 0.6691225 0.6992689 0.7457063 0.7600504 0.8284485 0.8686451 0.9425873 0.9949432 1.0377147 1.0828651 1.1266412 1.1683757 1.2765020 1.3209584 1.3888962 1.4171762 1.4408248 1.4602246 1.5312115 1.5802327 1.5938586 1.5998823 1.6586983 1.6840746 1.7192635 1.7644843 1.8052168 1.8434362 1.8649231 1.8882860 1.9444288 1.9656111 1.9951205 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.44444 159 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142166 -6.5142124 -6.5142026 -6.5119940 -6.5119924 -6.5116591 -6.5116553 -6.5045612 -6.5045567 -6.5045051 -6.5044974 -5.7618495 -5.7618493 -3.3048756 -3.3048745 -3.2771219 -3.2771193 -3.2564117 -3.2564114 -1.5119645 -1.5117507 -1.5106429 -1.5105590 -1.5077739 -1.5074767 -1.5049278 -1.5048560 -1.5044743 -1.5042961 -1.5020680 -1.5020442 -1.5013934 -1.5013479 -1.4995193 -1.4994280 -1.4987808 -1.4984696 -1.4967463 -1.4965836 -0.1104306 -0.0568586 0.0345739 0.0527334 0.2215690 0.2437770 0.3382880 0.3686853 0.3869849 0.4143436 0.4347997 0.4455870 0.4545764 0.4725979 0.4893718 0.4996071 0.5349638 0.5371084 0.6477267 0.6479499 0.6715764 0.6948044 0.7406006 0.7562980 0.8296129 0.8684997 0.9427861 0.9986828 1.0164870 1.0640452 1.1382039 1.1775402 1.2619194 1.3065667 1.3951835 1.4271972 1.4524480 1.4559250 1.5411795 1.5663040 1.5740439 1.5983831 1.6590516 1.6687619 1.7234206 1.7755097 1.7928520 1.8531175 1.8681215 1.8741827 1.9367055 1.9470760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.46667 160 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142187 -6.5142159 -6.5142049 -6.5119916 -6.5119908 -6.5116588 -6.5116547 -6.5045586 -6.5045570 -6.5045030 -6.5044981 -5.7618481 -5.7618481 -3.3048990 -3.3048980 -3.2771196 -3.2771171 -3.2564096 -3.2564095 -1.5119579 -1.5118322 -1.5105676 -1.5105126 -1.5077848 -1.5075365 -1.5049602 -1.5049100 -1.5044931 -1.5043779 -1.5020511 -1.5020333 -1.5012127 -1.5011878 -1.4994139 -1.4993462 -1.4987166 -1.4985045 -1.4966352 -1.4965985 -0.0948915 -0.0603511 0.0385951 0.0519153 0.2206926 0.2337048 0.3411988 0.3589789 0.3949387 0.4140948 0.4392988 0.4409428 0.4548924 0.4688447 0.4907826 0.4981376 0.5329722 0.5349908 0.6483471 0.6485282 0.6751244 0.6897435 0.7389049 0.7504593 0.8357712 0.8634124 0.9492368 0.9961514 1.0063877 1.0465260 1.1514730 1.1815554 1.2551839 1.2894543 1.4040541 1.4299119 1.4574749 1.4634991 1.5379904 1.5551232 1.5695389 1.5968646 1.6558403 1.6569970 1.7321156 1.7711322 1.7972845 1.8485473 1.8654867 1.8825847 1.9279633 1.9296710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.27273 0.48889 161 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142213 -6.5142186 -6.5142178 -6.5142058 -6.5119926 -6.5119925 -6.5116595 -6.5116552 -6.5045572 -6.5045563 -6.5045031 -6.5045016 -5.7618475 -5.7618474 -3.3049103 -3.3049100 -3.2771176 -3.2771173 -3.2564087 -3.2564083 -1.5119300 -1.5118984 -1.5105225 -1.5105202 -1.5077767 -1.5075805 -1.5049695 -1.5049459 -1.5044897 -1.5044214 -1.5020372 -1.5020226 -1.5011315 -1.5011250 -1.4993843 -1.4993574 -1.4986665 -1.4985826 -1.4966392 -1.4966192 -0.0806497 -0.0687024 0.0437027 0.0486010 0.2224541 0.2267091 0.3449356 0.3507919 0.4035832 0.4106398 0.4386858 0.4390504 0.4594993 0.4645469 0.4930934 0.4958052 0.5324684 0.5332951 0.6487115 0.6487845 0.6795067 0.6844916 0.7404699 0.7446607 0.8447952 0.8547037 0.9613914 0.9774826 1.0172807 1.0308044 1.1650567 1.1765247 1.2597669 1.2727725 1.4139882 1.4235265 1.4650349 1.4688355 1.5337799 1.5402786 1.5811617 1.5913156 1.6513653 1.6520268 1.7439112 1.7574528 1.8126249 1.8300220 1.8781511 1.8858094 1.9187336 1.9201270 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31818 0.00000 162 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140898 -6.5140438 -6.5140429 -6.5119850 -6.5119844 -6.5116718 -6.5116697 -6.5045732 -6.5045702 -6.5045594 -6.5044848 -5.7619175 -5.7619144 -3.3036988 -3.3036928 -3.2772321 -3.2772290 -3.2565122 -3.2565087 -1.5162808 -1.5158494 -1.5101760 -1.5101167 -1.5087383 -1.5079690 -1.5052825 -1.5047123 -1.5033597 -1.5033134 -1.5025020 -1.5022838 -1.5018771 -1.5015592 -1.5014730 -1.5011375 -1.4993768 -1.4985259 -1.4973823 -1.4966531 -0.2987713 -0.2147041 -0.0587162 -0.0509002 0.1839099 0.2618492 0.2888401 0.4117192 0.4223309 0.4986852 0.4995779 0.5001558 0.5104391 0.5110581 0.5323028 0.5440722 0.5518448 0.5578952 0.7172382 0.7394866 0.7848404 0.8392444 0.8625757 0.8834164 1.0461875 1.0521205 1.1429848 1.1678115 1.1861366 1.1980036 1.2716545 1.3204618 1.3498086 1.3661372 1.3818375 1.4053843 1.4230903 1.4673322 1.5153926 1.5185138 1.5341149 1.5737943 1.5937938 1.5945263 1.6532485 1.6850905 1.7005607 1.7144439 1.7306891 1.7786025 1.8068881 1.8449488 1.8739505 1.9143143 1.9149372 1.9721510 1.9821657 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31818 0.02222 163 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5140902 -6.5140472 -6.5140438 -6.5119846 -6.5119842 -6.5116716 -6.5116708 -6.5045718 -6.5045703 -6.5045591 -6.5044833 -5.7619172 -5.7619141 -3.3037046 -3.3036987 -3.2772314 -3.2772286 -3.2565116 -3.2565079 -1.5162469 -1.5158266 -1.5101434 -1.5101005 -1.5087711 -1.5080010 -1.5053018 -1.5047895 -1.5033453 -1.5033019 -1.5025100 -1.5022884 -1.5018626 -1.5015892 -1.5014877 -1.5011307 -1.4993702 -1.4985289 -1.4973825 -1.4966002 -0.2982428 -0.2141981 -0.0582909 -0.0504900 0.1844369 0.2623199 0.2893314 0.4116829 0.4225899 0.4961128 0.5002740 0.5008332 0.5107054 0.5109484 0.5326759 0.5437897 0.5517756 0.5581739 0.7171039 0.7396387 0.7803516 0.8378854 0.8632048 0.8798588 1.0402264 1.0453752 1.1490256 1.1681538 1.1865250 1.2023093 1.2725390 1.3230079 1.3491492 1.3668278 1.3679576 1.4083750 1.4291532 1.4517547 1.5140344 1.5363815 1.5458913 1.5730371 1.5905809 1.5970372 1.6520045 1.6788236 1.6829007 1.7125025 1.7549329 1.7774996 1.8175399 1.8440961 1.8646510 1.9015303 1.9291857 1.9726022 1.9854719 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 96 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= 0.00000 0.31818 0.04444 164 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5141016 -6.5140509 -6.5140460 -6.5119850 -6.5119849 -6.5116716 -6.5116706 -6.5045702 -6.5045685 -6.5045585 -6.5044826 -5.7619162 -5.7619131 -3.3037228 -3.3037163 -3.2772298 -3.2772270 -3.2565100 -3.2565063 -1.5161405 -1.5158271 -1.5100037 -1.5099935 -1.5088385 -1.5080746 -1.5054376 -1.5048445 -1.5033109 -1.5032945 -1.5025182 -1.5023051 -1.5019286 -1.5016233 -1.5015213 -1.5011725 -1.4993757 -1.4985273 -1.4973627 -1.4965200 -0.2966577 -0.2126812 -0.0570168 -0.0492627 0.1860147 0.2637293 0.2908048 0.4115620 0.4233556 0.4923606 0.5006002 0.5008283 0.5096481 0.5123623 0.5336391 0.5428199 0.5516223 0.5590359 0.7165135 0.7400579 0.7682585 0.8322931 0.8649611 0.8719428 1.0237760 1.0269909 1.1657429 1.1670096 1.1879599 1.2146930 1.2754372 1.3246813 1.3341217 1.3558872 1.3753743 1.4019223 1.4298204 1.4415386 1.5279393 1.5584426 1.5608100 1.5751678 1.5841492 1.6007705 1.6465984 1.6685577 1.6734934 1.7044339 1.7782803 1.7912965 1.8355565 1.8415534 1.8450875 1.8978181 1.9461144 1.9544511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.06667 165 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5141060 -6.5140569 -6.5140500 -6.5119851 -6.5119847 -6.5116714 -6.5116711 -6.5045700 -6.5045690 -6.5045573 -6.5044829 -5.7619146 -5.7619115 -3.3037521 -3.3037454 -3.2772271 -3.2772242 -3.2565079 -3.2565039 -1.5160000 -1.5156779 -1.5098062 -1.5097856 -1.5089441 -1.5081526 -1.5055109 -1.5049599 -1.5032602 -1.5032415 -1.5025164 -1.5023223 -1.5019891 -1.5017254 -1.5015848 -1.5012298 -1.4993706 -1.4985209 -1.4973492 -1.4965261 -0.2940180 -0.2101561 -0.0548989 -0.0472257 0.1886368 0.2660668 0.2932541 0.4113321 0.4245912 0.4881319 0.4995213 0.5010567 0.5079173 0.5142053 0.5347926 0.5407997 0.5515012 0.5605513 0.7145378 0.7405892 0.7521996 0.8192140 0.8658234 0.8676304 0.9998411 1.0007749 1.1620367 1.1838953 1.1968537 1.2296795 1.2820399 1.3082103 1.3160863 1.3571410 1.3840223 1.3855735 1.4213429 1.4609971 1.5486515 1.5488874 1.5693736 1.5741954 1.5946067 1.6065573 1.6501873 1.6630686 1.6836383 1.6957154 1.7780842 1.8079086 1.8226509 1.8425862 1.8737899 1.8993220 1.9378769 1.9659842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31818 0.08889 166 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141090 -6.5140622 -6.5140615 -6.5119837 -6.5119823 -6.5116704 -6.5116702 -6.5045686 -6.5045675 -6.5045517 -6.5044832 -5.7619123 -5.7619092 -3.3037919 -3.3037847 -3.2772233 -3.2772204 -3.2565045 -3.2565002 -1.5157935 -1.5154571 -1.5095547 -1.5095391 -1.5090665 -1.5082720 -1.5056085 -1.5050627 -1.5031587 -1.5031551 -1.5025419 -1.5023093 -1.5020158 -1.5018674 -1.5016134 -1.5013006 -1.4993472 -1.4985018 -1.4972739 -1.4965261 -0.2903261 -0.2066282 -0.0519460 -0.0443925 0.1922912 0.2693146 0.2966689 0.4109501 0.4262304 0.4835875 0.4974001 0.5012463 0.5057355 0.5160357 0.5356403 0.5372932 0.5515018 0.5627736 0.7081635 0.7381876 0.7407678 0.7994506 0.8639988 0.8710504 0.9700911 0.9712593 1.1521468 1.1874263 1.2250129 1.2364940 1.2860143 1.2951581 1.2986583 1.3593607 1.3676218 1.3872400 1.4334409 1.4790102 1.5271384 1.5562550 1.5618552 1.5857360 1.6028729 1.6262233 1.6603080 1.6637087 1.6995889 1.7069054 1.7614984 1.7933923 1.8221788 1.8710661 1.8962790 1.9144648 1.9286603 1.9828743 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.11111 167 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141131 -6.5140689 -6.5140687 -6.5119837 -6.5119818 -6.5116688 -6.5116672 -6.5045683 -6.5045671 -6.5045463 -6.5044832 -5.7619094 -5.7619065 -3.3038402 -3.3038349 -3.2772185 -3.2772156 -3.2564988 -3.2564959 -1.5155273 -1.5151854 -1.5092288 -1.5091801 -1.5091728 -1.5084122 -1.5056845 -1.5051857 -1.5030900 -1.5030424 -1.5025346 -1.5023520 -1.5021171 -1.5019280 -1.5016359 -1.5013788 -1.4993493 -1.4984494 -1.4972464 -1.4965255 -0.2855864 -0.2021052 -0.0481715 -0.0407846 0.1969597 0.2734471 0.3010333 0.4103503 0.4281577 0.4787880 0.4947623 0.4992519 0.5045766 0.5176072 0.5320231 0.5357274 0.5516176 0.5656610 0.6944972 0.7317553 0.7389445 0.7784740 0.8649056 0.8750733 0.9372403 0.9401744 1.1365756 1.1879260 1.2298953 1.2466000 1.2708318 1.2897131 1.3063956 1.3620218 1.3654199 1.3863784 1.4447983 1.4829537 1.5039821 1.5606047 1.5692324 1.5877930 1.6297289 1.6319506 1.6647104 1.6748264 1.7244707 1.7319136 1.7336543 1.7934937 1.8163184 1.8956272 1.9007850 1.9344872 1.9495900 1.9893000 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.13333 168 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141210 -6.5140786 -6.5140784 -6.5119868 -6.5119853 -6.5116705 -6.5116676 -6.5045716 -6.5045669 -6.5045462 -6.5044857 -5.7619061 -5.7619033 -3.3038986 -3.3038948 -3.2772130 -3.2772101 -3.2564942 -3.2564920 -1.5152438 -1.5148761 -1.5093937 -1.5087899 -1.5087198 -1.5086528 -1.5058403 -1.5053707 -1.5030918 -1.5029921 -1.5025176 -1.5024174 -1.5022737 -1.5019922 -1.5018467 -1.5015134 -1.4993452 -1.4984538 -1.4972325 -1.4965732 -0.2798050 -0.1965993 -0.0435940 -0.0364317 0.2026183 0.2784264 0.3063245 0.4094202 0.4301696 0.4737172 0.4917344 0.4935056 0.5049478 0.5188104 0.5253007 0.5346886 0.5517814 0.5690235 0.6782184 0.7300157 0.7303799 0.7644111 0.8670867 0.8793885 0.9038255 0.9082477 1.1156655 1.1851638 1.2141680 1.2360573 1.2592123 1.3080436 1.3170125 1.3690619 1.3753195 1.3861107 1.4373541 1.4795549 1.4833344 1.5738009 1.5870828 1.6000692 1.6327071 1.6475263 1.6661536 1.6971955 1.7010351 1.7537506 1.7614402 1.7961536 1.8226974 1.9039020 1.9041537 1.9534508 1.9719774 1.9970078 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)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2565.094 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.15556 169 MATRIX SIZE 715 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141323 -6.5141309 -6.5140945 -6.5140867 -6.5119900 -6.5119899 -6.5116715 -6.5116698 -6.5045735 -6.5045688 -6.5045463 -6.5044928 -5.7619023 -5.7618996 -3.3039654 -3.3039634 -3.2772069 -3.2772045 -3.2564894 -3.2564880 -1.5147812 -1.5145418 -1.5096087 -1.5089376 -1.5083043 -1.5082224 -1.5059905 -1.5055345 -1.5031794 -1.5029031 -1.5025936 -1.5025051 -1.5024074 -1.5020225 -1.5020186 -1.5016105 -1.4993757 -1.4984730 -1.4972905 -1.4966004 -0.2729901 -0.1901242 -0.0382398 -0.0313732 0.2092345 0.2842046 0.3125139 0.4079904 0.4318824 0.4684005 0.4836381 0.4884333 0.5053422 0.5186152 0.5195418 0.5322703 0.5519088 0.5725350 0.6639366 0.7123419 0.7309042 0.7609120 0.8673523 0.8695659 0.8791493 0.8850315 1.0910389 1.1747769 1.1933615 1.2220721 1.2489348 1.3072212 1.3553888 1.3731889 1.3846558 1.3848511 1.4178223 1.4630846 1.4889955 1.5930371 1.5935814 1.6243552 1.6351222 1.6581758 1.6676247 1.6808108 1.7179498 1.7735823 1.7918561 1.8063107 1.8441513 1.9068884 1.9105461 1.9561465 1.9592230 1.9918018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.17778 170 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141399 -6.5141378 -6.5141045 -6.5140943 -6.5119885 -6.5119879 -6.5116693 -6.5116686 -6.5045712 -6.5045653 -6.5045417 -6.5044928 -5.7618981 -5.7618955 -3.3040387 -3.3040367 -3.2771994 -3.2771975 -3.2564832 -3.2564815 -1.5143995 -1.5141714 -1.5097764 -1.5091176 -1.5077583 -1.5076784 -1.5061393 -1.5056851 -1.5032661 -1.5028565 -1.5027375 -1.5024682 -1.5023099 -1.5021635 -1.5019664 -1.5016241 -1.4993388 -1.4984552 -1.4972494 -1.4965836 -0.2651518 -0.1827005 -0.0321420 -0.0256636 0.2167675 0.2907150 0.3195633 0.4057279 0.4324723 0.4631131 0.4690082 0.4849481 0.5046634 0.5141083 0.5197093 0.5283827 0.5519666 0.5757905 0.6532002 0.6931843 0.7322818 0.7621689 0.8376708 0.8429603 0.8761052 0.8891924 1.0646738 1.1556027 1.1696604 1.2159399 1.2391318 1.3067340 1.3710009 1.3742174 1.3862093 1.3865745 1.4115796 1.4457901 1.5166136 1.5944592 1.5978268 1.6349363 1.6433004 1.6667738 1.6697478 1.6849256 1.7397230 1.7982167 1.8042196 1.8366631 1.8652186 1.9097192 1.9227402 1.9415900 1.9444492 1.9753215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.20000 171 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141436 -6.5141141 -6.5141129 -6.5119938 -6.5119914 -6.5116698 -6.5116659 -6.5045779 -6.5045655 -6.5045365 -6.5044946 -5.7618937 -5.7618913 -3.3041180 -3.3041156 -3.2771935 -3.2771897 -3.2564768 -3.2564749 -1.5139938 -1.5137584 -1.5100433 -1.5093825 -1.5071509 -1.5071235 -1.5062746 -1.5058654 -1.5034608 -1.5030496 -1.5029269 -1.5024381 -1.5023041 -1.5022615 -1.5017780 -1.5016158 -1.4993163 -1.4985185 -1.4972089 -1.4965841 -0.2563042 -0.1743553 -0.0253489 -0.0193771 0.2251592 0.2978637 0.3274031 0.4018242 0.4302505 0.4510306 0.4588004 0.4813445 0.5022769 0.5124174 0.5189384 0.5233986 0.5518678 0.5783298 0.6460055 0.6765863 0.7340586 0.7651105 0.8072470 0.8138560 0.8795608 0.8929632 1.0382446 1.1333484 1.1448733 1.2135058 1.2280348 1.3060244 1.3463764 1.3707441 1.3847096 1.3914363 1.4167262 1.4571677 1.5512846 1.5795697 1.6024309 1.6308877 1.6452586 1.6743581 1.6784733 1.7135802 1.7730136 1.8011279 1.8340231 1.8571736 1.8759309 1.9054471 1.9311976 1.9335389 1.9488389 1.9661956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 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= 0.00000 0.31818 0.22222 172 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141567 -6.5141503 -6.5141239 -6.5141211 -6.5119934 -6.5119909 -6.5116684 -6.5116649 -6.5045774 -6.5045628 -6.5045329 -6.5044950 -5.7618890 -5.7618867 -3.3042002 -3.3041976 -3.2771857 -3.2771820 -3.2564698 -3.2564681 -1.5135752 -1.5133765 -1.5102379 -1.5095944 -1.5066167 -1.5064998 -1.5063334 -1.5060097 -1.5036043 -1.5032221 -1.5030906 -1.5025473 -1.5022338 -1.5022116 -1.5016121 -1.5015495 -1.4992726 -1.4985047 -1.4971685 -1.4965825 -0.2464653 -0.1651256 -0.0179180 -0.0126127 0.2343287 0.3055117 0.3359124 0.3942648 0.4231899 0.4334189 0.4567605 0.4777051 0.4991132 0.5118733 0.5153692 0.5195714 0.5515836 0.5796967 0.6417023 0.6638501 0.7356238 0.7686701 0.7796589 0.7870795 0.8828525 0.8952977 1.0131813 1.1123174 1.1203917 1.2107844 1.2139708 1.3052189 1.3176360 1.3694130 1.3726657 1.3986249 1.4122026 1.4832301 1.5697560 1.5717346 1.6165182 1.6281781 1.6461249 1.6824690 1.6860385 1.7519769 1.8039684 1.8068340 1.8471173 1.8593109 1.8870638 1.8897368 1.9343306 1.9347166 1.9667981 1.9792131 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)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.24444 173 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141525 -6.5141392 -6.5141311 -6.5119931 -6.5119907 -6.5116666 -6.5116636 -6.5045762 -6.5045614 -6.5045293 -6.5044955 -5.7618842 -5.7618819 -3.3042843 -3.3042810 -3.2771772 -3.2771741 -3.2564627 -3.2564608 -1.5131097 -1.5130364 -1.5104317 -1.5098239 -1.5066671 -1.5062391 -1.5058813 -1.5058099 -1.5037660 -1.5034177 -1.5033181 -1.5026988 -1.5021615 -1.5020954 -1.5014476 -1.5014131 -1.4992239 -1.4984935 -1.4971296 -1.4965603 -0.2356584 -0.1550597 -0.0099325 -0.0055036 0.2441505 0.3134236 0.3446852 0.3803434 0.4110863 0.4207674 0.4567441 0.4740110 0.4958840 0.5093141 0.5110835 0.5172398 0.5510679 0.5794962 0.6395364 0.6549970 0.7342028 0.7582486 0.7622262 0.7738153 0.8848912 0.8952499 0.9909497 1.0947837 1.0971786 1.1965680 1.2054168 1.2885467 1.3053373 1.3575702 1.3722339 1.4068550 1.4108056 1.4860045 1.5575549 1.5902845 1.6291273 1.6475029 1.6517336 1.6940202 1.6947344 1.7843415 1.8082666 1.8106038 1.8511935 1.8665726 1.8759926 1.9009421 1.9318926 1.9397524 1.9880631 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.26667 174 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141808 -6.5141602 -6.5141495 -6.5141469 -6.5119945 -6.5119931 -6.5116661 -6.5116654 -6.5045731 -6.5045617 -6.5045274 -6.5044964 -5.7618794 -5.7618772 -3.3043698 -3.3043657 -3.2771694 -3.2771673 -3.2564557 -3.2564535 -1.5127401 -1.5126938 -1.5106283 -1.5100725 -1.5068730 -1.5064241 -1.5052784 -1.5052477 -1.5039420 -1.5036501 -1.5034960 -1.5028992 -1.5021345 -1.5020350 -1.5012581 -1.5012022 -1.4992270 -1.4985268 -1.4970834 -1.4965562 -0.2239140 -0.1442270 -0.0015022 0.0017701 0.2543975 0.3211288 0.3496731 0.3650186 0.3954911 0.4133579 0.4574788 0.4700655 0.4926980 0.5033691 0.5093901 0.5144140 0.5502889 0.5775281 0.6388599 0.6493584 0.7219149 0.7426969 0.7514538 0.7773912 0.8845217 0.8919423 0.9732003 1.0759473 1.0821749 1.1768146 1.1958843 1.2599200 1.3070158 1.3446698 1.3782998 1.4089620 1.4156261 1.4736030 1.5361263 1.6217094 1.6359822 1.6531137 1.6731570 1.7035702 1.7225118 1.7906003 1.7928576 1.8170644 1.8506817 1.8530058 1.8990229 1.9221185 1.9331753 1.9407642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 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 = 0.3 K= 0.00000 0.31818 0.28889 175 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141667 -6.5141573 -6.5141532 -6.5119945 -6.5119919 -6.5116648 -6.5116640 -6.5045680 -6.5045619 -6.5045241 -6.5044975 -5.7618746 -5.7618725 -3.3044531 -3.3044484 -3.2771615 -3.2771597 -3.2564476 -3.2564473 -1.5123892 -1.5122989 -1.5107863 -1.5102713 -1.5070209 -1.5065903 -1.5046454 -1.5045886 -1.5041049 -1.5037456 -1.5036496 -1.5030959 -1.5021874 -1.5019541 -1.5010450 -1.5009288 -1.4991675 -1.4985268 -1.4970380 -1.4965560 -0.2112711 -0.1327217 0.0072281 0.0089722 0.2645437 0.3273633 0.3342263 0.3690807 0.3788794 0.4082669 0.4580630 0.4654365 0.4894671 0.4981975 0.5064944 0.5109093 0.5492392 0.5739211 0.6391996 0.6460517 0.7050911 0.7270874 0.7534146 0.7804738 0.8810743 0.8849848 0.9612494 1.0572629 1.0751433 1.1562528 1.1818029 1.2320689 1.3101705 1.3351243 1.3863383 1.4037110 1.4243626 1.4621848 1.5137841 1.6332155 1.6439040 1.6762965 1.6782825 1.7191174 1.7600695 1.7754084 1.7890876 1.7993547 1.8422424 1.8713089 1.8921290 1.9432167 1.9468152 1.9699820 1.9990424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.31111 176 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141897 -6.5141743 -6.5141680 -6.5141639 -6.5119939 -6.5119915 -6.5116637 -6.5116629 -6.5045674 -6.5045606 -6.5045201 -6.5044976 -5.7618699 -5.7618681 -3.3045339 -3.3045294 -3.2771539 -3.2771522 -3.2564410 -3.2564406 -1.5120715 -1.5120227 -1.5109261 -1.5104835 -1.5071773 -1.5067657 -1.5042743 -1.5041056 -1.5040755 -1.5038674 -1.5037896 -1.5032694 -1.5021487 -1.5019087 -1.5008070 -1.5006712 -1.4991145 -1.4985229 -1.4969932 -1.4965580 -0.1977837 -0.1206796 0.0157893 0.0160586 0.2727876 0.3153816 0.3280397 0.3663669 0.3794587 0.4038033 0.4580496 0.4594167 0.4859353 0.4938073 0.5024919 0.5070926 0.5479654 0.5691701 0.6401692 0.6443093 0.6906734 0.7155389 0.7573654 0.7816158 0.8748492 0.8757904 0.9547623 1.0415161 1.0733194 1.1364472 1.1640619 1.2052230 1.3142176 1.3267846 1.3950467 1.3955676 1.4318355 1.4568782 1.4946558 1.6308722 1.6520480 1.6742282 1.6943517 1.7502141 1.7553281 1.7737520 1.7848997 1.8049389 1.8386682 1.8814120 1.8878686 1.9500217 1.9745134 1.9986678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.33333 177 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141924 -6.5141798 -6.5141699 -6.5141691 -6.5119917 -6.5119905 -6.5116616 -6.5116609 -6.5045665 -6.5045575 -6.5045157 -6.5044972 -5.7618653 -5.7618638 -3.3046086 -3.3046053 -3.2771467 -3.2771446 -3.2564345 -3.2564340 -1.5117924 -1.5117910 -1.5109696 -1.5106506 -1.5073046 -1.5068842 -1.5044029 -1.5041736 -1.5039895 -1.5036025 -1.5033287 -1.5032561 -1.5020936 -1.5018594 -1.5005494 -1.5003900 -1.4990556 -1.4985101 -1.4969316 -1.4965574 -0.1835199 -0.1082995 0.0218359 0.0247253 0.2722823 0.3064318 0.3174131 0.3645207 0.3907151 0.3993648 0.4512726 0.4574026 0.4816539 0.4898772 0.4980600 0.5036549 0.5464889 0.5639730 0.6415147 0.6436223 0.6798548 0.7073602 0.7618360 0.7795083 0.8628490 0.8717667 0.9516830 1.0287346 1.0752397 1.1190486 1.1442486 1.1799031 1.3158773 1.3182653 1.3896647 1.4017535 1.4363033 1.4561935 1.4840735 1.6250343 1.6562255 1.6661413 1.6983131 1.7463609 1.7503844 1.7764771 1.7930103 1.8296085 1.8383453 1.8888820 1.8979606 1.9602748 1.9899202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.00000 0.31818 0.35556 178 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5141921 -6.5141805 -6.5141782 -6.5119896 -6.5119884 -6.5116622 -6.5116606 -6.5045685 -6.5045578 -6.5045131 -6.5044971 -5.7618612 -5.7618600 -3.3046784 -3.3046774 -3.2771400 -3.2771381 -3.2564290 -3.2564281 -1.5116706 -1.5115902 -1.5109537 -1.5107931 -1.5074412 -1.5070889 -1.5045767 -1.5044095 -1.5041163 -1.5037493 -1.5028452 -1.5027961 -1.5020715 -1.5018512 -1.5003372 -1.5001461 -1.4989980 -1.4985320 -1.4968928 -1.4965570 -0.1685754 -0.0958840 0.0266793 0.0328693 0.2599228 0.2999586 0.3115989 0.3694110 0.3947565 0.4022859 0.4409924 0.4560650 0.4761567 0.4860386 0.4942508 0.5011481 0.5448351 0.5589182 0.6429828 0.6436356 0.6725534 0.7015362 0.7659148 0.7736434 0.8508748 0.8714791 0.9499434 1.0183348 1.0780718 1.1058429 1.1240195 1.1575472 1.3003226 1.3208436 1.3898098 1.4014197 1.4408098 1.4574011 1.4852156 1.6178374 1.6415423 1.6704508 1.6916195 1.7293286 1.7408750 1.7752166 1.8265371 1.8379192 1.8401992 1.9037977 1.9190985 1.9768914 1.9895987 1.9941363 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= 0.00000 0.31818 0.37778 179 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142029 -6.5141981 -6.5141883 -6.5141882 -6.5119926 -6.5119889 -6.5116618 -6.5116599 -6.5045677 -6.5045579 -6.5045097 -6.5044975 -5.7618576 -5.7618566 -3.3047412 -3.3047411 -3.2771348 -3.2771323 -3.2564240 -3.2564228 -1.5116908 -1.5114652 -1.5108916 -1.5108771 -1.5075542 -1.5072287 -1.5047197 -1.5045795 -1.5042328 -1.5039004 -1.5024001 -1.5023830 -1.5020065 -1.5018208 -1.5001012 -1.4999034 -1.4989396 -1.4985370 -1.4968671 -1.4965672 -0.1530785 -0.0839068 0.0299529 0.0400301 0.2457113 0.2814045 0.3213322 0.3755020 0.3904175 0.4136694 0.4294384 0.4540401 0.4696600 0.4821762 0.4917197 0.4995943 0.5430262 0.5542945 0.6441015 0.6444108 0.6683020 0.6971108 0.7650747 0.7683061 0.8412832 0.8750759 0.9485509 1.0093718 1.0764312 1.0984663 1.1047554 1.1421533 1.2814462 1.3194592 1.3952539 1.3954510 1.4505679 1.4587658 1.4939150 1.6105634 1.6212621 1.6755754 1.6759441 1.7105382 1.7378171 1.7791959 1.8345633 1.8426907 1.8543611 1.9315305 1.9322876 1.9701544 1.9898195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.40000 180 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142092 -6.5142001 -6.5141961 -6.5141949 -6.5119930 -6.5119900 -6.5116616 -6.5116590 -6.5045665 -6.5045601 -6.5045060 -6.5044979 -5.7618544 -5.7618536 -3.3047961 -3.3047954 -3.2771297 -3.2771273 -3.2564190 -3.2564185 -1.5117551 -1.5114619 -1.5108384 -1.5107743 -1.5076393 -1.5073503 -1.5048367 -1.5047186 -1.5043402 -1.5040491 -1.5021235 -1.5021070 -1.5018688 -1.5017351 -1.4998450 -1.4997201 -1.4988889 -1.4985094 -1.4968256 -1.4965786 -0.1372092 -0.0731184 0.0315875 0.0456445 0.2339608 0.2640446 0.3311900 0.3798989 0.3871355 0.4186670 0.4244789 0.4512003 0.4630244 0.4783879 0.4904671 0.4987213 0.5411311 0.5501160 0.6448279 0.6456566 0.6665154 0.6933316 0.7557329 0.7673916 0.8365513 0.8808765 0.9475495 1.0016111 1.0652637 1.0860251 1.0975705 1.1389704 1.2615668 1.3115373 1.3915286 1.4045309 1.4594026 1.4637339 1.5058024 1.6002740 1.6042158 1.6554830 1.6767833 1.6931385 1.7381811 1.7875924 1.8308245 1.8497089 1.8690015 1.9303162 1.9567494 1.9645587 1.9933388 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= 0.00000 0.31818 0.42222 181 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142148 -6.5142077 -6.5142059 -6.5142041 -6.5119920 -6.5119907 -6.5116609 -6.5116576 -6.5045647 -6.5045573 -6.5045054 -6.5044983 -5.7618517 -5.7618512 -3.3048415 -3.3048408 -3.2771255 -3.2771231 -3.2564155 -3.2564146 -1.5117974 -1.5116432 -1.5108064 -1.5106898 -1.5077108 -1.5074209 -1.5048804 -1.5048376 -1.5044240 -1.5042400 -1.5020628 -1.5020271 -1.5016422 -1.5015122 -1.4996550 -1.4995538 -1.4988391 -1.4985253 -1.4966853 -1.4965851 -0.1212233 -0.0646811 0.0321314 0.0491102 0.2257084 0.2490390 0.3392633 0.3794597 0.3863955 0.4120926 0.4339136 0.4474188 0.4573064 0.4747832 0.4903476 0.4982696 0.5392403 0.5462774 0.6456551 0.6466241 0.6666086 0.6896790 0.7474410 0.7626603 0.8378487 0.8861737 0.9479155 0.9962466 1.0479498 1.0667061 1.1024285 1.1450209 1.2428149 1.2972815 1.3933540 1.4149187 1.4593795 1.4780015 1.5188133 1.5806409 1.5991596 1.6334413 1.6731073 1.6768534 1.7431808 1.7983164 1.8241955 1.8596930 1.8815073 1.9169937 1.9506145 1.9807982 1.9860580 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= 0.00000 0.31818 0.44444 182 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142160 -6.5142124 -6.5142078 -6.5119928 -6.5119912 -6.5116598 -6.5116583 -6.5045621 -6.5045598 -6.5045020 -6.5044977 -5.7618497 -5.7618494 -3.3048756 -3.3048752 -3.2771220 -3.2771199 -3.2564118 -3.2564116 -1.5118981 -1.5117204 -1.5107118 -1.5106325 -1.5077486 -1.5075724 -1.5049811 -1.5049058 -1.5044674 -1.5042971 -1.5020014 -1.5019888 -1.5013905 -1.5013482 -1.4995183 -1.4994297 -1.4987767 -1.4985309 -1.4966690 -1.4965980 -0.1054958 -0.0601336 0.0328653 0.0499543 0.2209354 0.2370783 0.3445698 0.3731648 0.3894774 0.4110197 0.4400312 0.4428916 0.4543462 0.4714279 0.4912494 0.4980091 0.5375673 0.5427347 0.6464509 0.6472961 0.6681030 0.6858655 0.7415087 0.7556247 0.8440879 0.8876146 0.9517826 0.9948935 1.0288573 1.0480008 1.1115900 1.1528805 1.2280451 1.2794337 1.3991928 1.4236152 1.4605943 1.4909851 1.5311902 1.5656904 1.5948090 1.6114262 1.6629040 1.6662357 1.7519313 1.8061648 1.8200450 1.8720478 1.8930758 1.8992838 1.9462600 1.9663054 1.9924822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.46667 183 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142191 -6.5142158 -6.5142053 -6.5119924 -6.5119910 -6.5116593 -6.5116548 -6.5045614 -6.5045603 -6.5045002 -6.5044964 -5.7618481 -5.7618481 -3.3048991 -3.3048979 -3.2771197 -3.2771172 -3.2564097 -3.2564096 -1.5119200 -1.5118054 -1.5106374 -1.5105859 -1.5077637 -1.5075300 -1.5050199 -1.5049803 -1.5044692 -1.5043727 -1.5019986 -1.5019593 -1.5012159 -1.5011958 -1.4994122 -1.4993439 -1.4987176 -1.4985251 -1.4966431 -1.4966098 -0.0905843 -0.0608213 0.0351591 0.0481031 0.2191429 0.2284058 0.3480322 0.3647504 0.3958286 0.4113999 0.4386815 0.4402233 0.4565831 0.4681859 0.4929589 0.4975903 0.5364423 0.5396361 0.6471145 0.6476758 0.6706469 0.6818388 0.7386808 0.7484138 0.8533711 0.8833483 0.9608790 0.9981744 1.0096575 1.0311574 1.1235562 1.1554753 1.2221932 1.2605883 1.4070045 1.4263005 1.4669162 1.4970612 1.5408505 1.5625908 1.5884114 1.5911520 1.6534166 1.6585900 1.7629504 1.7991955 1.8305307 1.8803442 1.8866398 1.9029982 1.9410361 1.9489049 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31818 0.48889 184 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142185 -6.5142113 -6.5142065 -6.5119915 -6.5119905 -6.5116563 -6.5116529 -6.5045608 -6.5045606 -6.5044977 -6.5044949 -5.7618475 -5.7618473 -3.3049110 -3.3049092 -3.2771185 -3.2771160 -3.2564087 -3.2564084 -1.5118969 -1.5118618 -1.5105934 -1.5105647 -1.5076524 -1.5075370 -1.5050293 -1.5050260 -1.5044090 -1.5043899 -1.5020039 -1.5019323 -1.5011237 -1.5011112 -1.4993286 -1.4992928 -1.4986658 -1.4985558 -1.4966233 -1.4966151 -0.0773237 -0.0669153 0.0392829 0.0441295 0.2198148 0.2228039 0.3517691 0.3572600 0.4032416 0.4091253 0.4367969 0.4379112 0.4608824 0.4647831 0.4949711 0.4966295 0.5362728 0.5373581 0.6475707 0.6477610 0.6739508 0.6777702 0.7391296 0.7425822 0.8640794 0.8747033 0.9745708 0.9912541 1.0057254 1.0168983 1.1367764 1.1488771 1.2284326 1.2427493 1.4152578 1.4224592 1.4785086 1.4909055 1.5527866 1.5698539 1.5710922 1.5816206 1.6500784 1.6524324 1.7750927 1.7875334 1.8460083 1.8629460 1.8999414 1.9075307 1.9358442 1.9365103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36364 0.00000 185 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140892 -6.5140441 -6.5140390 -6.5119840 -6.5119822 -6.5116720 -6.5116716 -6.5045727 -6.5045696 -6.5045519 -6.5044908 -5.7619171 -5.7619147 -3.3036978 -3.3036925 -3.2772315 -3.2772305 -3.2565117 -3.2565081 -1.5162519 -1.5159072 -1.5101799 -1.5101286 -1.5086268 -1.5080267 -1.5051970 -1.5047490 -1.5034034 -1.5033884 -1.5024335 -1.5022951 -1.5017478 -1.5015433 -1.5014637 -1.5011412 -1.4992871 -1.4986904 -1.4972832 -1.4966178 -0.2912673 -0.2278615 -0.0560274 -0.0485272 0.1883200 0.2468850 0.3052348 0.4106754 0.4266625 0.4942430 0.5006032 0.5012511 0.5093168 0.5095525 0.5372615 0.5443882 0.5510596 0.5561632 0.7247173 0.7399974 0.7947046 0.8197481 0.8452422 0.8696074 1.0483867 1.0523573 1.1479477 1.1650947 1.1770151 1.1939191 1.3077515 1.3264060 1.3507400 1.3613184 1.3915154 1.3953554 1.4383259 1.4544261 1.5089301 1.5293167 1.5512798 1.5645386 1.6045020 1.6299036 1.6639354 1.6772658 1.7060656 1.7235450 1.7501781 1.7753593 1.8198401 1.8216418 1.8482391 1.8851835 1.8957203 1.9592599 1.9623937 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36364 0.02222 186 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140909 -6.5140474 -6.5140434 -6.5119861 -6.5119842 -6.5116736 -6.5116716 -6.5045743 -6.5045700 -6.5045519 -6.5044923 -5.7619168 -5.7619144 -3.3037039 -3.3036992 -3.2772314 -3.2772300 -3.2565113 -3.2565080 -1.5162189 -1.5158880 -1.5101520 -1.5101145 -1.5086832 -1.5081100 -1.5052172 -1.5048319 -1.5033905 -1.5033747 -1.5024447 -1.5023055 -1.5017840 -1.5015598 -1.5015034 -1.5012002 -1.4992881 -1.4987164 -1.4972841 -1.4966786 -0.2907402 -0.2273510 -0.0556051 -0.0481185 0.1888394 0.2473647 0.3057164 0.4109644 0.4265663 0.4932261 0.5003473 0.5013591 0.5091812 0.5097914 0.5375010 0.5441660 0.5510186 0.5564761 0.7245578 0.7401481 0.7901384 0.8188834 0.8458982 0.8656310 1.0424572 1.0457865 1.1540759 1.1658758 1.1772434 1.1986135 1.3072870 1.3274377 1.3503418 1.3638175 1.3719792 1.4045482 1.4400783 1.4460215 1.5234151 1.5268652 1.5602495 1.5664679 1.6036927 1.6312313 1.6580605 1.6745703 1.7053352 1.7089887 1.7733820 1.7758493 1.8208250 1.8228315 1.8406094 1.8708412 1.9165673 1.9495857 1.9722635 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 97 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 1212.134 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.04444 187 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141027 -6.5140513 -6.5140476 -6.5119873 -6.5119852 -6.5116754 -6.5116726 -6.5045744 -6.5045730 -6.5045513 -6.5044933 -5.7619159 -5.7619134 -3.3037228 -3.3037169 -3.2772302 -3.2772285 -3.2565107 -3.2565066 -1.5161183 -1.5158945 -1.5100255 -1.5100063 -1.5087568 -1.5081873 -1.5053549 -1.5049133 -1.5034089 -1.5033354 -1.5024702 -1.5023233 -1.5018633 -1.5016155 -1.5015961 -1.5012570 -1.4993311 -1.4987163 -1.4972863 -1.4966817 -0.2891600 -0.2258205 -0.0543395 -0.0468943 0.1903958 0.2488006 0.3071605 0.4118228 0.4262749 0.4907082 0.4992762 0.5016673 0.5081098 0.5110971 0.5380592 0.5433741 0.5509547 0.5574387 0.7238480 0.7405315 0.7779548 0.8151939 0.8476649 0.8560752 1.0260747 1.0278054 1.1656490 1.1707458 1.1784456 1.2132614 1.3046855 1.3249239 1.3397719 1.3565793 1.3720549 1.4095208 1.4213181 1.4532289 1.5342989 1.5471168 1.5585032 1.5853782 1.6020672 1.6334719 1.6492435 1.6635210 1.6962481 1.7093481 1.7763775 1.7981416 1.8091902 1.8303166 1.8402930 1.8669556 1.9317926 1.9408333 1.9947348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.06667 188 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141083 -6.5140568 -6.5140537 -6.5119847 -6.5119836 -6.5116755 -6.5116717 -6.5045736 -6.5045715 -6.5045461 -6.5044931 -5.7619143 -5.7619118 -3.3037520 -3.3037458 -3.2772275 -3.2772257 -3.2565082 -3.2565038 -1.5159965 -1.5157684 -1.5098493 -1.5098458 -1.5088646 -1.5082702 -1.5054321 -1.5050122 -1.5033418 -1.5032833 -1.5024648 -1.5023049 -1.5019106 -1.5016890 -1.5016112 -1.5013074 -1.4993189 -1.4987027 -1.4972175 -1.4966809 -0.2865278 -0.2232724 -0.0522357 -0.0448619 0.1929826 0.2511837 0.3095594 0.4132166 0.4257710 0.4873795 0.4973103 0.5019179 0.5065432 0.5128225 0.5385572 0.5416552 0.5509863 0.5591143 0.7215184 0.7408779 0.7620343 0.8054361 0.8472283 0.8502718 1.0020246 1.0021791 1.1618839 1.1774146 1.1981545 1.2349984 1.2958021 1.3123346 1.3197575 1.3567766 1.3788925 1.4023339 1.4192312 1.4665570 1.5283293 1.5618391 1.5795898 1.5922266 1.6085541 1.6279290 1.6457972 1.6647271 1.7026267 1.7045505 1.7649524 1.7912238 1.8027142 1.8580707 1.8594116 1.8708295 1.9176458 1.9622922 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.08889 189 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5141086 -6.5140619 -6.5140614 -6.5119838 -6.5119834 -6.5116732 -6.5116686 -6.5045705 -6.5045694 -6.5045410 -6.5044912 -5.7619119 -5.7619096 -3.3037900 -3.3037851 -3.2772233 -3.2772217 -3.2565028 -3.2565003 -1.5157663 -1.5155034 -1.5095646 -1.5095448 -1.5089800 -1.5083804 -1.5055123 -1.5051114 -1.5032433 -1.5031911 -1.5025036 -1.5023222 -1.5019423 -1.5017728 -1.5015994 -1.5013520 -1.4992914 -1.4986495 -1.4971869 -1.4965875 -0.2828467 -0.2197116 -0.0493037 -0.0420357 0.1965864 0.2544974 0.3128982 0.4150799 0.4250264 0.4835782 0.4946357 0.5009851 0.5054535 0.5146076 0.5385583 0.5386005 0.5511799 0.5614888 0.7144639 0.7403068 0.7484489 0.7889683 0.8434847 0.8535861 0.9717068 0.9735873 1.1535826 1.1775909 1.2279309 1.2513554 1.2863133 1.2934481 1.3069489 1.3589500 1.3790958 1.3913377 1.4314943 1.4858042 1.5095976 1.5761401 1.5768806 1.6038266 1.6259313 1.6265402 1.6531784 1.6755530 1.7030616 1.7177929 1.7356636 1.7896836 1.8011886 1.8679052 1.8803189 1.8954654 1.9208238 1.9762328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.11111 190 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141159 -6.5140697 -6.5140644 -6.5119848 -6.5119845 -6.5116739 -6.5116704 -6.5045704 -6.5045689 -6.5045415 -6.5044957 -5.7619091 -5.7619068 -3.3038396 -3.3038352 -3.2772186 -3.2772172 -3.2564991 -3.2564967 -1.5154983 -1.5152252 -1.5092067 -1.5091510 -1.5091023 -1.5085297 -1.5056213 -1.5052567 -1.5031642 -1.5031324 -1.5025148 -1.5023947 -1.5021675 -1.5018334 -1.5017184 -1.5014337 -1.4993163 -1.4986511 -1.4971709 -1.4966480 -0.2781218 -0.2151453 -0.0455580 -0.0384360 0.2011887 0.2587151 0.3171541 0.4172907 0.4239822 0.4794162 0.4913928 0.4975390 0.5057809 0.5162231 0.5339204 0.5376982 0.5514915 0.5644058 0.7002726 0.7358300 0.7421918 0.7724367 0.8434710 0.8575012 0.9391373 0.9424561 1.1397460 1.1760046 1.2416876 1.2447885 1.2877120 1.2891435 1.3061886 1.3620034 1.3790701 1.3883849 1.4321841 1.4952713 1.5013671 1.5711544 1.5783718 1.6233004 1.6334871 1.6399357 1.6647244 1.6863305 1.7037830 1.7203712 1.7332348 1.7910596 1.8058021 1.8718479 1.8841428 1.9284182 1.9476625 1.9818979 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)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.13333 191 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141308 -6.5141242 -6.5140808 -6.5140783 -6.5119887 -6.5119866 -6.5116722 -6.5116704 -6.5045727 -6.5045672 -6.5045403 -6.5044968 -5.7619058 -5.7619036 -3.3038992 -3.3038959 -3.2772127 -3.2772124 -3.2564948 -3.2564918 -1.5152302 -1.5149302 -1.5093314 -1.5088675 -1.5087553 -1.5086935 -1.5057772 -1.5054059 -1.5031463 -1.5030466 -1.5025189 -1.5024732 -1.5022821 -1.5019221 -1.5019024 -1.5015142 -1.4992961 -1.4986434 -1.4972244 -1.4966403 -0.2723586 -0.2095836 -0.0410181 -0.0340917 0.2067643 0.2638033 0.3222965 0.4196576 0.4225589 0.4749055 0.4877205 0.4916908 0.5065861 0.5175186 0.5277251 0.5356995 0.5518411 0.5676024 0.6834050 0.7226151 0.7409261 0.7643596 0.8452046 0.8618135 0.9058710 0.9104324 1.1202677 1.1703305 1.2236545 1.2321247 1.2728766 1.3194468 1.3222183 1.3659985 1.3798565 1.3967017 1.4142232 1.4908134 1.4960783 1.5762531 1.5969693 1.6257532 1.6370508 1.6642106 1.6649857 1.6820844 1.7000114 1.7451718 1.7527361 1.7930852 1.8226024 1.8762938 1.8880611 1.9558454 1.9709267 1.9857430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.15556 192 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141304 -6.5140944 -6.5140846 -6.5119899 -6.5119868 -6.5116728 -6.5116689 -6.5045731 -6.5045666 -6.5045383 -6.5044987 -5.7619020 -5.7618999 -3.3039648 -3.3039631 -3.2772064 -3.2772059 -3.2564893 -3.2564869 -1.5147731 -1.5145705 -1.5095132 -1.5090225 -1.5082957 -1.5082135 -1.5059091 -1.5055499 -1.5031656 -1.5029403 -1.5025573 -1.5024812 -1.5023775 -1.5020482 -1.5018958 -1.5015980 -1.4992925 -1.4986253 -1.4972092 -1.4966396 -0.2655658 -0.2030401 -0.0357113 -0.0290416 0.2132792 0.2697148 0.3282827 0.4206086 0.4218243 0.4700062 0.4826854 0.4837247 0.5071102 0.5183667 0.5211091 0.5323696 0.5521488 0.5707580 0.6683126 0.7039305 0.7417092 0.7637777 0.8470795 0.8649534 0.8743144 0.8793723 1.0965798 1.1572432 1.2033421 1.2192033 1.2584130 1.3310158 1.3550838 1.3706452 1.3772743 1.3963463 1.4085167 1.4803508 1.4915070 1.5842624 1.6141136 1.6286314 1.6435440 1.6588786 1.6779854 1.6786906 1.7165433 1.7679791 1.7875744 1.7982580 1.8424434 1.8817969 1.9005084 1.9597627 1.9678159 1.9838726 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) : 0.1 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 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.17778 193 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141406 -6.5141381 -6.5141086 -6.5141050 -6.5119891 -6.5119890 -6.5116697 -6.5116690 -6.5045745 -6.5045650 -6.5045355 -6.5044984 -5.7618980 -5.7618959 -3.3040395 -3.3040370 -3.2771998 -3.2771975 -3.2564835 -3.2564806 -1.5143876 -1.5142184 -1.5097875 -1.5092494 -1.5077823 -1.5077431 -1.5060898 -1.5057319 -1.5032401 -1.5030222 -1.5026945 -1.5025288 -1.5023081 -1.5022110 -1.5018626 -1.5016454 -1.4992595 -1.4985306 -1.4971928 -1.4966286 -0.2577546 -0.1955323 -0.0296737 -0.0233397 0.2206880 0.2763852 0.3350355 0.4177775 0.4230727 0.4647485 0.4696725 0.4795361 0.5063438 0.5161525 0.5185576 0.5277212 0.5523294 0.5735318 0.6566986 0.6858071 0.7433933 0.7661218 0.8396704 0.8398248 0.8592005 0.8720610 1.0707437 1.1372898 1.1802950 1.2125336 1.2470140 1.3324112 1.3502958 1.3757680 1.3814084 1.4096110 1.4117866 1.4602345 1.5122187 1.5750008 1.6075404 1.6416350 1.6505074 1.6704032 1.6862059 1.6877678 1.7408219 1.7954935 1.8022469 1.8275290 1.8550901 1.8902571 1.9220434 1.9487704 1.9515372 1.9702421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.20000 194 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141475 -6.5141450 -6.5141152 -6.5141134 -6.5119904 -6.5119887 -6.5116691 -6.5116681 -6.5045741 -6.5045641 -6.5045337 -6.5045016 -5.7618935 -5.7618915 -3.3041178 -3.3041160 -3.2771924 -3.2771901 -3.2564771 -3.2564753 -1.5139870 -1.5138304 -1.5099800 -1.5094597 -1.5071342 -1.5071243 -1.5062126 -1.5059073 -1.5033749 -1.5031509 -1.5028761 -1.5025032 -1.5022776 -1.5022540 -1.5018203 -1.5016179 -1.4992383 -1.4985418 -1.4971652 -1.4966261 -0.2489396 -0.1870848 -0.0229575 -0.0170588 0.2289281 0.2837206 0.3424185 0.4131795 0.4219742 0.4536272 0.4597033 0.4753390 0.5035434 0.5141059 0.5174384 0.5225299 0.5523199 0.5755992 0.6487167 0.6708752 0.7453651 0.7694342 0.8099277 0.8137862 0.8597771 0.8760273 1.0445496 1.1148629 1.1555435 1.2087222 1.2368681 1.3235107 1.3283508 1.3816309 1.3852204 1.4110577 1.4230068 1.4557264 1.5452916 1.5616559 1.5926783 1.6523623 1.6531382 1.6816503 1.6925228 1.7182427 1.7752457 1.7978776 1.8361922 1.8499698 1.8622286 1.9052763 1.9294121 1.9324452 1.9528332 1.9607318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.22222 195 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141558 -6.5141520 -6.5141250 -6.5141226 -6.5119925 -6.5119903 -6.5116716 -6.5116676 -6.5045776 -6.5045630 -6.5045306 -6.5045025 -5.7618888 -5.7618869 -3.3042001 -3.3041981 -3.2771856 -3.2771824 -3.2564702 -3.2564685 -1.5135794 -1.5134472 -1.5101792 -1.5096863 -1.5065881 -1.5064979 -1.5063136 -1.5060679 -1.5035725 -1.5033267 -1.5030501 -1.5026328 -1.5022160 -1.5021965 -1.5016720 -1.5015520 -1.4992094 -1.4986005 -1.4971294 -1.4966221 -0.2391399 -0.1777294 -0.0156288 -0.0102966 0.2379088 0.2915819 0.3501027 0.4046524 0.4163275 0.4382624 0.4562461 0.4712934 0.4999253 0.5131434 0.5133167 0.5191668 0.5520834 0.5766851 0.6437862 0.6598794 0.7463826 0.7711290 0.7835019 0.7893446 0.8634782 0.8789818 1.0193963 1.0934138 1.1305560 1.2042100 1.2252355 1.2970440 1.3218141 1.3834472 1.3885685 1.4086008 1.4127027 1.4675540 1.5562762 1.5658881 1.6011945 1.6550495 1.6616958 1.6898319 1.6979485 1.7558250 1.8007239 1.8093401 1.8529781 1.8559385 1.8764831 1.9130353 1.9190322 1.9268185 1.9645036 1.9695755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.24444 196 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141643 -6.5141592 -6.5141355 -6.5141304 -6.5119950 -6.5119915 -6.5116665 -6.5116664 -6.5045720 -6.5045668 -6.5045258 -6.5045002 -5.7618839 -5.7618822 -3.3042840 -3.3042818 -3.2771771 -3.2771752 -3.2564619 -3.2564612 -1.5131633 -1.5130357 -1.5103836 -1.5098838 -1.5065867 -1.5063056 -1.5058418 -1.5058370 -1.5037623 -1.5034526 -1.5032280 -1.5028136 -1.5021873 -1.5021342 -1.5014134 -1.5013821 -1.4992045 -1.4986275 -1.4970679 -1.4966017 -0.2283801 -0.1675097 -0.0077736 -0.0031848 0.2474836 0.2997305 0.3567880 0.3907901 0.4050282 0.4277640 0.4551777 0.4674744 0.4963641 0.5071733 0.5122420 0.5167682 0.5515716 0.5765919 0.6411400 0.6525154 0.7408338 0.7577148 0.7667897 0.7827039 0.8672575 0.8799542 0.9965394 1.0750808 1.1064206 1.1963195 1.2103136 1.2729127 1.3162906 1.3708326 1.3967439 1.4005360 1.4170059 1.4615380 1.5359869 1.5954399 1.6390078 1.6559382 1.6721786 1.6989831 1.7034059 1.7838525 1.8088888 1.8161913 1.8541437 1.8762258 1.8914122 1.8943445 1.9214069 1.9270025 1.9846096 1.9874708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.26667 197 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141783 -6.5141624 -6.5141493 -6.5141430 -6.5119952 -6.5119927 -6.5116661 -6.5116659 -6.5045717 -6.5045661 -6.5045228 -6.5045006 -5.7618790 -5.7618775 -3.3043686 -3.3043666 -3.2771692 -3.2771674 -3.2564550 -3.2564543 -1.5127289 -1.5127046 -1.5105843 -1.5101303 -1.5067873 -1.5064611 -1.5052705 -1.5052160 -1.5039359 -1.5036597 -1.5034679 -1.5029741 -1.5021445 -1.5020351 -1.5012544 -1.5011733 -1.4991617 -1.4986166 -1.4970362 -1.4965997 -0.2166926 -0.1564841 0.0004886 0.0041010 0.2573844 0.3076823 0.3549769 0.3811412 0.3895206 0.4213969 0.4554630 0.4638566 0.4929657 0.5015427 0.5101965 0.5137343 0.5507641 0.5752467 0.6400949 0.6479516 0.7242450 0.7378259 0.7647427 0.7855580 0.8703148 0.8780837 0.9772575 1.0613661 1.0839627 1.1833769 1.1920043 1.2515127 1.3134958 1.3526537 1.3968487 1.4060560 1.4223919 1.4499343 1.5131135 1.6343921 1.6562736 1.6671398 1.6855621 1.7099329 1.7167236 1.7903858 1.8030420 1.8167317 1.8610163 1.8774074 1.8876703 1.9198740 1.9273383 1.9300575 1.9818886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.28889 198 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141808 -6.5141680 -6.5141577 -6.5141572 -6.5119945 -6.5119923 -6.5116654 -6.5116638 -6.5045689 -6.5045635 -6.5045194 -6.5045004 -5.7618744 -5.7618727 -3.3044528 -3.3044490 -3.2771615 -3.2771597 -3.2564477 -3.2564473 -1.5123803 -1.5123089 -1.5107533 -1.5103606 -1.5069670 -1.5066188 -1.5046382 -1.5046308 -1.5041159 -1.5038684 -1.5036065 -1.5031551 -1.5020941 -1.5019473 -1.5010270 -1.5009253 -1.4991150 -1.4986062 -1.4969855 -1.4965923 -0.2041193 -0.1447350 0.0089979 0.0113224 0.2669715 0.3142014 0.3384822 0.3727607 0.3858011 0.4165986 0.4553771 0.4606043 0.4895880 0.4966201 0.5069240 0.5098880 0.5496735 0.5727478 0.6401357 0.6452888 0.7065219 0.7209969 0.7677992 0.7879938 0.8723093 0.8729368 0.9627699 1.0530964 1.0638364 1.1657412 1.1714801 1.2315848 1.3131263 1.3344838 1.3913910 1.4160185 1.4266951 1.4429320 1.4933690 1.6488479 1.6765288 1.6799993 1.6875472 1.7260165 1.7507412 1.7873443 1.7889364 1.8099393 1.8559957 1.8836043 1.8858622 1.9239670 1.9451161 1.9730683 1.9788458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.31111 199 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141891 -6.5141731 -6.5141678 -6.5141611 -6.5119928 -6.5119910 -6.5116635 -6.5116621 -6.5045679 -6.5045609 -6.5045155 -6.5044997 -5.7618696 -5.7618682 -3.3045325 -3.3045296 -3.2771539 -3.2771517 -3.2564408 -3.2564404 -1.5120592 -1.5120132 -1.5108888 -1.5105551 -1.5071196 -1.5067519 -1.5042787 -1.5041144 -1.5040381 -1.5039366 -1.5037636 -1.5033236 -1.5020477 -1.5018794 -1.5007805 -1.5006664 -1.4990666 -1.4985849 -1.4969289 -1.4965909 -0.1907179 -0.1323768 0.0175362 0.0181672 0.2742036 0.3156436 0.3208663 0.3597940 0.3949012 0.4122079 0.4527300 0.4585025 0.4858849 0.4922539 0.5026199 0.5056608 0.5483471 0.5694182 0.6408583 0.6438473 0.6916906 0.7080656 0.7719021 0.7880073 0.8649913 0.8737465 0.9536027 1.0466636 1.0501040 1.1455117 1.1501978 1.2112721 1.3138858 1.3159254 1.3860119 1.4209953 1.4310656 1.4418715 1.4821739 1.6439901 1.6786170 1.6887389 1.6990184 1.7510742 1.7709845 1.7784598 1.7959646 1.8062040 1.8424689 1.8844356 1.8951226 1.9322098 1.9734377 1.9800329 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)) : 0.180 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= 0.00000 0.36364 0.33333 200 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141931 -6.5141884 -6.5141741 -6.5141723 -6.5119926 -6.5119906 -6.5116637 -6.5116631 -6.5045685 -6.5045609 -6.5045129 -6.5044994 -5.7618652 -5.7618640 -3.3046085 -3.3046069 -3.2771469 -3.2771447 -3.2564348 -3.2564340 -1.5117921 -1.5117591 -1.5110157 -1.5107508 -1.5072777 -1.5070031 -1.5044560 -1.5042837 -1.5039491 -1.5036795 -1.5033552 -1.5033393 -1.5020188 -1.5018454 -1.5005770 -1.5004234 -1.4990152 -1.4985786 -1.4969052 -1.4965981 -0.1765627 -0.1195757 0.0242354 0.0258133 0.2728836 0.3066507 0.3126514 0.3569764 0.4038907 0.4087724 0.4470092 0.4569404 0.4812806 0.4880547 0.4981049 0.5019326 0.5468468 0.5657309 0.6419674 0.6432057 0.6804193 0.6986944 0.7756521 0.7844250 0.8558256 0.8761415 0.9489017 1.0330027 1.0510311 1.1251159 1.1295595 1.1898498 1.2957459 1.3140011 1.3844380 1.4122349 1.4424507 1.4442132 1.4824502 1.6363320 1.6631799 1.6951084 1.7075031 1.7486249 1.7643716 1.7931146 1.8125514 1.8249920 1.8340388 1.8912857 1.9059970 1.9468623 1.9779987 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36364 0.35556 201 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5141930 -6.5141818 -6.5141779 -6.5119916 -6.5119895 -6.5116621 -6.5116617 -6.5045673 -6.5045605 -6.5045051 -6.5044982 -5.7618611 -5.7618601 -3.3046783 -3.3046774 -3.2771402 -3.2771379 -3.2564281 -3.2564281 -1.5116062 -1.5115489 -1.5110515 -1.5109128 -1.5074011 -1.5071542 -1.5046039 -1.5044473 -1.5040855 -1.5037680 -1.5028466 -1.5028033 -1.5019754 -1.5017953 -1.5003196 -1.5001738 -1.4989624 -1.4985219 -1.4968683 -1.4965946 -0.1617582 -0.1065792 0.0290649 0.0334382 0.2609717 0.2903924 0.3171252 0.3618235 0.4018547 0.4162621 0.4387351 0.4549008 0.4753209 0.4838450 0.4945143 0.4993750 0.5452464 0.5621289 0.6431261 0.6432161 0.6725768 0.6920795 0.7772881 0.7775816 0.8479556 0.8807998 0.9468265 1.0231319 1.0529422 1.1074034 1.1109726 1.1678024 1.2740480 1.3110624 1.3875452 1.4007534 1.4479618 1.4558604 1.4901440 1.6271803 1.6439610 1.6978502 1.7072625 1.7282053 1.7600350 1.8037472 1.8216134 1.8427296 1.8483247 1.9056502 1.9228762 1.9714985 1.9782136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.37778 202 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142028 -6.5141996 -6.5141886 -6.5141885 -6.5119936 -6.5119906 -6.5116625 -6.5116599 -6.5045683 -6.5045629 -6.5045060 -6.5044985 -5.7618574 -5.7618567 -3.3047414 -3.3047411 -3.2771348 -3.2771325 -3.2564236 -3.2564231 -1.5116256 -1.5114245 -1.5110088 -1.5109588 -1.5075083 -1.5072477 -1.5047551 -1.5046400 -1.5042035 -1.5039468 -1.5024193 -1.5023856 -1.5019549 -1.5018125 -1.5000848 -1.4999154 -1.4989191 -1.4985575 -1.4968421 -1.4965951 -0.1464468 -0.0937699 0.0322085 0.0399148 0.2468492 0.2727101 0.3264620 0.3688647 0.3970093 0.4261517 0.4285198 0.4522967 0.4683396 0.4798089 0.4923698 0.4978756 0.5436027 0.5588458 0.6434432 0.6444134 0.6676748 0.6873029 0.7679036 0.7759721 0.8441789 0.8876841 0.9457831 1.0166561 1.0502933 1.0961087 1.0968104 1.1464196 1.2517957 1.3026664 1.3934833 1.3942977 1.4519988 1.4703181 1.5011002 1.6174851 1.6230682 1.6954157 1.6996835 1.7068591 1.7604094 1.8102597 1.8221516 1.8545245 1.8730088 1.9177143 1.9510410 1.9773659 1.9955782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.40000 203 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5141997 -6.5141942 -6.5141926 -6.5119912 -6.5119887 -6.5116606 -6.5116583 -6.5045647 -6.5045597 -6.5045031 -6.5044976 -5.7618542 -5.7618537 -3.3047954 -3.3047953 -3.2771297 -3.2771274 -3.2564187 -3.2564183 -1.5116603 -1.5114231 -1.5109296 -1.5108532 -1.5075653 -1.5073349 -1.5048302 -1.5047364 -1.5042911 -1.5040524 -1.5021027 -1.5020622 -1.5018110 -1.5017005 -1.4998229 -1.4997142 -1.4988613 -1.4985532 -1.4966998 -1.4965949 -0.1308311 -0.0817532 0.0334483 0.0446574 0.2347869 0.2562698 0.3364157 0.3752656 0.3927092 0.4180062 0.4352285 0.4491008 0.4613465 0.4761160 0.4915695 0.4970135 0.5420636 0.5558802 0.6440245 0.6454268 0.6651471 0.6835982 0.7580252 0.7703184 0.8459189 0.8955996 0.9452770 1.0123838 1.0393412 1.0869037 1.0936375 1.1291160 1.2300988 1.2884270 1.3923535 1.4032602 1.4559337 1.4856789 1.5131620 1.6022987 1.6080639 1.6823203 1.6882300 1.6910018 1.7654843 1.8169349 1.8253024 1.8660007 1.8906407 1.9243957 1.9742379 1.9829384 1.9892287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.42222 204 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142143 -6.5142064 -6.5142042 -6.5141985 -6.5119912 -6.5119908 -6.5116609 -6.5116574 -6.5045651 -6.5045601 -6.5045013 -6.5044969 -5.7618516 -5.7618513 -3.3048409 -3.3048405 -3.2771254 -3.2771232 -3.2564150 -3.2564146 -1.5117169 -1.5116108 -1.5108387 -1.5107560 -1.5076764 -1.5074307 -1.5049215 -1.5048844 -1.5043721 -1.5041889 -1.5019716 -1.5019598 -1.5016270 -1.5015085 -1.4996441 -1.4995524 -1.4988188 -1.4985554 -1.4966787 -1.4966015 -0.1152060 -0.0714930 0.0331136 0.0470867 0.2260019 0.2423578 0.3450047 0.3782589 0.3904449 0.4102070 0.4422682 0.4452267 0.4556633 0.4727863 0.4918632 0.4965194 0.5408346 0.5530720 0.6447306 0.6461637 0.6644327 0.6804022 0.7491629 0.7621283 0.8522830 0.9023983 0.9460539 1.0094356 1.0240592 1.0847064 1.0850792 1.1241828 1.2102957 1.2702997 1.3958722 1.4126869 1.4600062 1.5017623 1.5240806 1.5839058 1.5992201 1.6614700 1.6774383 1.6784458 1.7734247 1.8200298 1.8336658 1.8786260 1.9044409 1.9253771 1.9682065 1.9726078 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= 0.00000 0.36364 0.44444 205 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142186 -6.5142123 -6.5142100 -6.5119938 -6.5119918 -6.5116608 -6.5116583 -6.5045662 -6.5045626 -6.5045005 -6.5044975 -5.7618497 -5.7618494 -3.3048765 -3.3048758 -3.2771222 -3.2771200 -3.2564126 -3.2564119 -1.5118616 -1.5117261 -1.5107810 -1.5107014 -1.5077302 -1.5075730 -1.5050308 -1.5049993 -1.5044567 -1.5043466 -1.5020061 -1.5019234 -1.5013906 -1.5013533 -1.4995144 -1.4994272 -1.4987678 -1.4985950 -1.4966712 -1.4966134 -0.1000118 -0.0644126 0.0323444 0.0468504 0.2205771 0.2316481 0.3508795 0.3752819 0.3918236 0.4080440 0.4408034 0.4437681 0.4547254 0.4697956 0.4929454 0.4962834 0.5402293 0.5502357 0.6454395 0.6466215 0.6650413 0.6773896 0.7424503 0.7535119 0.8615968 0.9051325 0.9497495 1.0081936 1.0087558 1.0683654 1.0891175 1.1288060 1.1949627 1.2504742 1.4019870 1.4201417 1.4656806 1.5183956 1.5282033 1.5737879 1.5903823 1.6415747 1.6647091 1.6683125 1.7827636 1.8192552 1.8458086 1.8922687 1.9167032 1.9194035 1.9584683 1.9709980 1.9897230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36364 0.46667 206 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142136 -6.5142097 -6.5142054 -6.5119896 -6.5119876 -6.5116557 -6.5116529 -6.5045635 -6.5045628 -6.5044951 -6.5044898 -5.7618480 -5.7618480 -3.3048987 -3.3048971 -3.2771193 -3.2771171 -3.2564095 -3.2564092 -1.5118402 -1.5117483 -1.5106748 -1.5106482 -1.5076192 -1.5074902 -1.5050500 -1.5050333 -1.5043499 -1.5043488 -1.5019469 -1.5018879 -1.5012069 -1.5011836 -1.4993332 -1.4993175 -1.4987130 -1.4985436 -1.4966381 -1.4965701 -0.0859189 -0.0621300 0.0328013 0.0441222 0.2180486 0.2242653 0.3544024 0.3687150 0.3968184 0.4089280 0.4367145 0.4402037 0.4581476 0.4670998 0.4943234 0.4961998 0.5405815 0.5473041 0.6460689 0.6468260 0.6666142 0.6744214 0.7386501 0.7460201 0.8724878 0.9020401 0.9571923 0.9931815 1.0123003 1.0504280 1.0983731 1.1300630 1.1894405 1.2305742 1.4091128 1.4231142 1.4750565 1.5193884 1.5353034 1.5782410 1.5801718 1.6233371 1.6554391 1.6595082 1.7924554 1.8157889 1.8598225 1.9022380 1.9118375 1.9269294 1.9538166 1.9651110 1.9819438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36364 0.48889 207 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142198 -6.5142113 -6.5142067 -6.5119901 -6.5119900 -6.5116546 -6.5116526 -6.5045645 -6.5045638 -6.5044925 -6.5044910 -5.7618474 -5.7618473 -3.3049106 -3.3049097 -3.2771170 -3.2771167 -3.2564086 -3.2564085 -1.5118661 -1.5118447 -1.5106361 -1.5106285 -1.5076250 -1.5075278 -1.5050976 -1.5050840 -1.5043918 -1.5043906 -1.5019313 -1.5019182 -1.5011156 -1.5011026 -1.4992633 -1.4992608 -1.4986339 -1.4985638 -1.4966180 -1.4966013 -0.0739470 -0.0655168 0.0354903 0.0398117 0.2178728 0.2198507 0.3576627 0.3623454 0.4031651 0.4078863 0.4349425 0.4365637 0.4615622 0.4644467 0.4954298 0.4960125 0.5420473 0.5444366 0.6465307 0.6467957 0.6688469 0.6715215 0.7380681 0.7406504 0.8837893 0.8942169 0.9674276 0.9795277 1.0209454 1.0340947 1.1103339 1.1224257 1.1967557 1.2119688 1.4159647 1.4211865 1.4884334 1.5040896 1.5518888 1.5672345 1.5909727 1.6064782 1.6515961 1.6533874 1.8016702 1.8096903 1.8748616 1.8901851 1.9231029 1.9310499 1.9515439 1.9542588 1.9877927 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.00000 208 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140909 -6.5140443 -6.5140409 -6.5119843 -6.5119825 -6.5116753 -6.5116714 -6.5045760 -6.5045735 -6.5045430 -6.5044987 -5.7619168 -5.7619151 -3.3036981 -3.3036931 -3.2772323 -3.2772305 -3.2565130 -3.2565080 -1.5162011 -1.5159842 -1.5101691 -1.5101446 -1.5085420 -1.5081393 -1.5051125 -1.5048355 -1.5034570 -1.5034059 -1.5023786 -1.5023125 -1.5016648 -1.5016174 -1.5014950 -1.5012166 -1.4992687 -1.4988039 -1.4972023 -1.4966926 -0.2828273 -0.2403917 -0.0533967 -0.0475868 0.1941131 0.2332644 0.3233336 0.3963225 0.4410580 0.4870685 0.5016968 0.5023618 0.5080834 0.5081454 0.5408223 0.5446694 0.5504740 0.5540677 0.7336658 0.7465023 0.8025607 0.8055136 0.8268393 0.8559020 1.0500309 1.0524482 1.1532211 1.1627911 1.1713320 1.1869342 1.3312955 1.3320736 1.3585604 1.3667352 1.3869159 1.4010682 1.4423551 1.4534214 1.4982487 1.5332218 1.5465848 1.5702901 1.6277787 1.6392328 1.6635095 1.6821521 1.7042252 1.7479193 1.7581824 1.7855270 1.8098050 1.8221012 1.8416295 1.8563560 1.8722926 1.9356028 1.9574930 1.9854700 1.9921597 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.932 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.02222 209 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140916 -6.5140475 -6.5140417 -6.5119848 -6.5119829 -6.5116761 -6.5116714 -6.5045751 -6.5045738 -6.5045429 -6.5044989 -5.7619164 -5.7619147 -3.3037036 -3.3036992 -3.2772318 -3.2772301 -3.2565122 -3.2565075 -1.5161688 -1.5159630 -1.5101389 -1.5101273 -1.5085738 -1.5081772 -1.5051332 -1.5049041 -1.5034409 -1.5033919 -1.5023882 -1.5023230 -1.5016813 -1.5016316 -1.5014800 -1.5012429 -1.4992604 -1.4988223 -1.4971991 -1.4966900 -0.2823019 -0.2398773 -0.0529772 -0.0471773 0.1946265 0.2337519 0.3237983 0.3966529 0.4408992 0.4864815 0.5011717 0.5024597 0.5077271 0.5085521 0.5409245 0.5445027 0.5504776 0.5543631 0.7334648 0.7466114 0.8008193 0.8021005 0.8275828 0.8516733 1.0440958 1.0460493 1.1594525 1.1640367 1.1713847 1.1914831 1.3295601 1.3312803 1.3617824 1.3658026 1.3764844 1.4031026 1.4293759 1.4641405 1.5143033 1.5310925 1.5361254 1.5875502 1.6249996 1.6330558 1.6641157 1.6906449 1.6999996 1.7276737 1.7752357 1.7851060 1.8129353 1.8197074 1.8393950 1.8413932 1.8972328 1.9265316 1.9649801 1.9876230 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 98 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 1217.711 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.04444 210 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140981 -6.5140496 -6.5140471 -6.5119846 -6.5119828 -6.5116762 -6.5116720 -6.5045748 -6.5045739 -6.5045376 -6.5045001 -5.7619154 -5.7619138 -3.3037215 -3.3037173 -3.2772304 -3.2772285 -3.2565107 -3.2565062 -1.5160670 -1.5159029 -1.5100163 -1.5100118 -1.5086442 -1.5082635 -1.5052694 -1.5049560 -1.5034083 -1.5033523 -1.5023997 -1.5023038 -1.5017310 -1.5016093 -1.5015277 -1.5013235 -1.4992714 -1.4988197 -1.4971381 -1.4967435 -0.2807268 -0.2383350 -0.0517205 -0.0459513 0.1961638 0.2352119 0.3251919 0.3976311 0.4404236 0.4848558 0.4995972 0.5025981 0.5067998 0.5096688 0.5410930 0.5438719 0.5505492 0.5552661 0.7325741 0.7467974 0.7886091 0.8000295 0.8293344 0.8410134 1.0276593 1.0284726 1.1646357 1.1713854 1.1770232 1.2065106 1.3205817 1.3248463 1.3564857 1.3648149 1.3693633 1.4131824 1.4146503 1.4726646 1.5157636 1.5410358 1.5509073 1.6094196 1.6159306 1.6278029 1.6649282 1.6833147 1.7028066 1.7202463 1.7729658 1.7824253 1.7983192 1.8352591 1.8418065 1.8466211 1.9111265 1.9258876 1.9827878 1.9963590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.00000 0.40909 0.06667 211 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141087 -6.5140567 -6.5140545 -6.5119867 -6.5119846 -6.5116754 -6.5116717 -6.5045746 -6.5045708 -6.5045352 -6.5045013 -5.7619138 -5.7619122 -3.3037501 -3.3037464 -3.2772271 -3.2772260 -3.2565065 -3.2565038 -1.5159626 -1.5158311 -1.5098599 -1.5098432 -1.5087855 -1.5084009 -1.5053606 -1.5050717 -1.5033573 -1.5033384 -1.5024161 -1.5023438 -1.5018421 -1.5016157 -1.5016024 -1.5013765 -1.4992155 -1.4987739 -1.4971293 -1.4968005 -0.2781037 -0.2357670 -0.0496326 -0.0439164 0.1987181 0.2376352 0.3275009 0.3992286 0.4396272 0.4824894 0.4971084 0.5020320 0.5060254 0.5112153 0.5409896 0.5424302 0.5507956 0.5568070 0.7297193 0.7464444 0.7730530 0.7938823 0.8297576 0.8317667 1.0031333 1.0036683 1.1619451 1.1711634 1.2028655 1.2301144 1.3006318 1.3090201 1.3449567 1.3612738 1.3722404 1.4175446 1.4212074 1.4766012 1.5010463 1.5691800 1.5813216 1.6078937 1.6154666 1.6277884 1.6575549 1.6817472 1.7086859 1.7237254 1.7417398 1.7844526 1.7989449 1.8359927 1.8531235 1.8701321 1.9078603 1.9457366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.08889 212 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141132 -6.5140618 -6.5140594 -6.5119864 -6.5119844 -6.5116764 -6.5116721 -6.5045740 -6.5045704 -6.5045351 -6.5045039 -5.7619116 -5.7619100 -3.3037897 -3.3037868 -3.2772235 -3.2772223 -3.2565033 -3.2565009 -1.5157385 -1.5156193 -1.5095622 -1.5095444 -1.5088872 -1.5085072 -1.5054644 -1.5051966 -1.5032850 -1.5032695 -1.5024371 -1.5023772 -1.5020384 -1.5017067 -1.5016572 -1.5014412 -1.4992375 -1.4987775 -1.4971105 -1.4968119 -0.2744361 -0.2321780 -0.0467233 -0.0410856 0.2022759 0.2410051 0.3307051 0.4013785 0.4385078 0.4796371 0.4938105 0.4996644 0.5063560 0.5129126 0.5398014 0.5402767 0.5512409 0.5589008 0.7217099 0.7435165 0.7602278 0.7825493 0.8239298 0.8348564 0.9731942 0.9749597 1.1552233 1.1699396 1.2320201 1.2521195 1.2840721 1.2892365 1.3317084 1.3598211 1.3717839 1.4216586 1.4239517 1.4918925 1.4927590 1.5942062 1.5972017 1.6017875 1.6092453 1.6450598 1.6541829 1.6930286 1.7077313 1.7119659 1.7300775 1.7894713 1.8007384 1.8389128 1.8711063 1.8765326 1.9342930 1.9556462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.11111 213 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141244 -6.5141159 -6.5140715 -6.5140658 -6.5119873 -6.5119873 -6.5116736 -6.5116727 -6.5045737 -6.5045712 -6.5045358 -6.5045063 -5.7619088 -5.7619072 -3.3038400 -3.3038369 -3.2772183 -3.2772181 -3.2564998 -3.2564977 -1.5155173 -1.5152644 -1.5092097 -1.5091632 -1.5090528 -1.5086642 -1.5055516 -1.5053040 -1.5031859 -1.5031672 -1.5024984 -1.5024269 -1.5021207 -1.5018706 -1.5018111 -1.5015127 -1.4992380 -1.4987877 -1.4971724 -1.4967997 -0.2697280 -0.2275743 -0.0430083 -0.0374784 0.2068176 0.2452978 0.3347744 0.4039808 0.4370408 0.4764670 0.4897864 0.4956455 0.5073187 0.5145406 0.5356879 0.5386497 0.5518060 0.5613597 0.7067553 0.7335152 0.7544350 0.7734596 0.8229687 0.8385614 0.9409199 0.9437076 1.1432833 1.1663266 1.2436787 1.2441055 1.2899611 1.3015322 1.3125564 1.3614961 1.3722871 1.4119748 1.4225407 1.5017127 1.5062751 1.5847965 1.5886294 1.6054130 1.6425982 1.6523381 1.6669127 1.6823192 1.7044225 1.7196438 1.7351460 1.8023331 1.8026876 1.8429637 1.8715229 1.9066951 1.9605750 1.9674369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.13333 214 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141223 -6.5140795 -6.5140746 -6.5119892 -6.5119885 -6.5116728 -6.5116716 -6.5045724 -6.5045700 -6.5045349 -6.5045072 -5.7619055 -5.7619040 -3.3038976 -3.3038967 -3.2772127 -3.2772125 -3.2564951 -3.2564927 -1.5150891 -1.5149674 -1.5092565 -1.5089260 -1.5087279 -1.5086790 -1.5056827 -1.5054172 -1.5031478 -1.5030479 -1.5025394 -1.5024481 -1.5022316 -1.5019731 -1.5018770 -1.5015330 -1.4992159 -1.4987793 -1.4971531 -1.4967932 -0.2639864 -0.2219647 -0.0385088 -0.0331227 0.2123167 0.2504811 0.3396633 0.4068634 0.4351856 0.4730374 0.4850404 0.4898840 0.5083704 0.5159085 0.5300793 0.5358509 0.5524025 0.5639230 0.6891815 0.7160827 0.7534273 0.7713745 0.8242491 0.8427422 0.9078712 0.9115338 1.1254732 1.1578210 1.2269793 1.2297447 1.2908331 1.3218216 1.3284240 1.3654891 1.3724855 1.3904253 1.4288029 1.5051547 1.5094025 1.5761051 1.5947396 1.6123182 1.6479421 1.6527749 1.6739013 1.6877193 1.7160806 1.7443537 1.7458506 1.8041838 1.8189209 1.8481479 1.8825243 1.9355385 1.9655096 1.9883859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.15556 215 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141307 -6.5140960 -6.5140945 -6.5119902 -6.5119875 -6.5116719 -6.5116702 -6.5045731 -6.5045660 -6.5045332 -6.5045069 -5.7619018 -5.7619002 -3.3039657 -3.3039637 -3.2772063 -3.2772061 -3.2564894 -3.2564872 -1.5147506 -1.5146212 -1.5094359 -1.5091339 -1.5083347 -1.5082970 -1.5058419 -1.5055902 -1.5031527 -1.5030250 -1.5025662 -1.5025425 -1.5023303 -1.5021068 -1.5018708 -1.5016222 -1.4991888 -1.4987614 -1.4971269 -1.4966950 -0.2572205 -0.2153619 -0.0332544 -0.0280568 0.2187370 0.2565083 0.3452920 0.4097118 0.4328135 0.4693227 0.4795463 0.4816109 0.5090143 0.5168315 0.5236671 0.5317178 0.5529166 0.5663366 0.6731906 0.6969307 0.7544991 0.7731670 0.8262644 0.8469318 0.8754179 0.8799315 1.1028868 1.1422804 1.2097569 1.2174817 1.2710806 1.3468048 1.3474961 1.3648047 1.3708807 1.3864160 1.4404750 1.4991738 1.4996897 1.5680539 1.5989669 1.6193090 1.6535093 1.6535759 1.6918698 1.6924909 1.7298271 1.7688711 1.7821795 1.8063876 1.8305993 1.8549848 1.9054687 1.9490171 1.9730658 1.9782406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.17778 216 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141378 -6.5141062 -6.5141059 -6.5119901 -6.5119885 -6.5116702 -6.5116695 -6.5045703 -6.5045663 -6.5045297 -6.5045054 -5.7618976 -5.7618961 -3.3040389 -3.3040372 -3.2771994 -3.2771992 -3.2564819 -3.2564811 -1.5143621 -1.5142535 -1.5096956 -1.5093224 -1.5077622 -1.5077384 -1.5060188 -1.5057605 -1.5032486 -1.5030440 -1.5026340 -1.5025200 -1.5023547 -1.5022226 -1.5018250 -1.5016341 -1.4991485 -1.4987145 -1.4971059 -1.4966918 -0.2494418 -0.2077818 -0.0272857 -0.0223322 0.2260287 0.2633178 0.3515318 0.4119365 0.4296114 0.4650896 0.4700786 0.4735311 0.5082875 0.5169674 0.5183154 0.5264678 0.5532742 0.5683622 0.6606082 0.6798498 0.7564637 0.7764731 0.8262242 0.8406117 0.8522334 0.8547343 1.0776924 1.1211710 1.1900914 1.2101017 1.2560197 1.3259218 1.3532567 1.3755299 1.3765593 1.4082126 1.4489562 1.4798075 1.5099341 1.5546464 1.5862273 1.6233366 1.6705722 1.6780203 1.6985366 1.7014159 1.7503574 1.8045595 1.8079232 1.8177834 1.8381882 1.8660502 1.9318935 1.9492942 1.9585750 1.9672455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 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= 0.00000 0.40909 0.20000 217 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141469 -6.5141455 -6.5141152 -6.5141136 -6.5119909 -6.5119897 -6.5116707 -6.5116674 -6.5045713 -6.5045657 -6.5045276 -6.5045066 -5.7618931 -5.7618918 -3.3041171 -3.3041165 -3.2771922 -3.2771917 -3.2564755 -3.2564754 -1.5139786 -1.5138583 -1.5099057 -1.5095511 -1.5071461 -1.5071160 -1.5061484 -1.5059485 -1.5033740 -1.5031694 -1.5028225 -1.5025592 -1.5022931 -1.5022764 -1.5017458 -1.5016182 -1.4991365 -1.4986941 -1.4970874 -1.4966875 -0.2406659 -0.1992466 -0.0206552 -0.0160190 0.2341240 0.2708191 0.3581102 0.4122973 0.4246729 0.4559796 0.4599955 0.4677985 0.5051813 0.5152547 0.5157883 0.5214591 0.5534129 0.5698167 0.6517489 0.6664043 0.7583964 0.7795913 0.8119120 0.8125808 0.8419053 0.8577871 1.0518695 1.0981035 1.1673297 1.2042595 1.2450824 1.3002867 1.3491604 1.3802633 1.3820142 1.4262320 1.4511848 1.4618442 1.5377801 1.5482875 1.5691842 1.6288831 1.6860836 1.6924920 1.7071337 1.7235768 1.7808311 1.8107283 1.8389785 1.8400579 1.8465678 1.8857342 1.9339086 1.9442664 1.9568583 1.9575230 1.9915042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.22222 218 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141552 -6.5141526 -6.5141247 -6.5141228 -6.5119933 -6.5119910 -6.5116727 -6.5116668 -6.5045748 -6.5045645 -6.5045249 -6.5045071 -5.7618885 -5.7618872 -3.3041994 -3.3041985 -3.2771854 -3.2771839 -3.2564687 -3.2564686 -1.5135747 -1.5134728 -1.5101092 -1.5097719 -1.5065613 -1.5065171 -1.5062721 -1.5061062 -1.5035699 -1.5033428 -1.5029966 -1.5027028 -1.5022147 -1.5022052 -1.5016308 -1.5015429 -1.4991165 -1.4987457 -1.4970571 -1.4966821 -0.2309131 -0.1897843 -0.0134363 -0.0092111 0.2429209 0.2788756 0.3643062 0.4085311 0.4158982 0.4429109 0.4549839 0.4631160 0.5010588 0.5103908 0.5146867 0.5186161 0.5532727 0.5705647 0.6461109 0.6568642 0.7576106 0.7752827 0.7886326 0.7952085 0.8442688 0.8613243 1.0268965 1.0758886 1.1429620 1.1963317 1.2352425 1.2777086 1.3388473 1.3859450 1.3866454 1.4131611 1.4535883 1.4537747 1.5348635 1.5650212 1.5899869 1.6355615 1.6962319 1.6978786 1.7103444 1.7589973 1.8139474 1.8145270 1.8480059 1.8498051 1.8717599 1.9024105 1.9244105 1.9359676 1.9627532 1.9639255 1.9765288 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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= 0.00000 0.40909 0.24444 219 MATRIX SIZE 715 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141609 -6.5141366 -6.5141340 -6.5119945 -6.5119942 -6.5116724 -6.5116688 -6.5045745 -6.5045669 -6.5045234 -6.5045064 -5.7618837 -5.7618825 -3.3042838 -3.3042831 -3.2771776 -3.2771770 -3.2564617 -3.2564617 -1.5131872 -1.5130982 -1.5103267 -1.5099933 -1.5065660 -1.5063668 -1.5058572 -1.5058444 -1.5037412 -1.5035643 -1.5031808 -1.5028996 -1.5021657 -1.5021188 -1.5014603 -1.5014261 -1.4991456 -1.4987617 -1.4970311 -1.4966752 -0.2202098 -0.1794337 -0.0057232 -0.0020363 0.2522522 0.2872509 0.3674623 0.3985865 0.4037808 0.4343971 0.4524202 0.4591960 0.4970929 0.5045932 0.5132921 0.5162544 0.5528150 0.5705229 0.6429222 0.6506769 0.7457920 0.7552205 0.7786521 0.7948698 0.8488453 0.8634927 1.0039726 1.0564288 1.1185512 1.1836307 1.2234970 1.2598921 1.3280452 1.3867304 1.3896054 1.3943042 1.4423764 1.4568108 1.5138825 1.6004208 1.6331504 1.6426592 1.6987541 1.7072861 1.7116044 1.7854172 1.8189119 1.8274462 1.8572409 1.8638702 1.8913900 1.9032377 1.9186379 1.9277967 1.9656251 1.9834372 1.9930536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.26667 220 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141773 -6.5141635 -6.5141499 -6.5141429 -6.5119930 -6.5119917 -6.5116684 -6.5116670 -6.5045716 -6.5045652 -6.5045198 -6.5045046 -5.7618789 -5.7618776 -3.3043684 -3.3043668 -3.2771690 -3.2771676 -3.2564546 -3.2564543 -1.5127567 -1.5127215 -1.5105258 -1.5102111 -1.5067300 -1.5065220 -1.5052740 -1.5051887 -1.5039063 -1.5037592 -1.5034124 -1.5030509 -1.5020444 -1.5019995 -1.5012594 -1.5012345 -1.4990913 -1.4986667 -1.4970026 -1.4966363 -0.2085907 -0.1682456 0.0023559 0.0053367 0.2618033 0.2954763 0.3601771 0.3834476 0.3985767 0.4289773 0.4521920 0.4559364 0.4934074 0.4992805 0.5109024 0.5131209 0.5520295 0.5696778 0.6414678 0.6469708 0.7263457 0.7341320 0.7796847 0.7973652 0.8542477 0.8634729 0.9842000 1.0411782 1.0951993 1.1658406 1.2082288 1.2460692 1.3199597 1.3601817 1.3888991 1.4028563 1.4325241 1.4551928 1.4988275 1.6382828 1.6518101 1.6753834 1.7024304 1.7081795 1.7196437 1.7938606 1.8191808 1.8198635 1.8748482 1.8764599 1.8970496 1.9092530 1.9279409 1.9279868 1.9588421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40909 0.28889 221 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141695 -6.5141580 -6.5141574 -6.5119915 -6.5119902 -6.5116646 -6.5116640 -6.5045701 -6.5045635 -6.5045097 -6.5045032 -5.7618741 -5.7618729 -3.3044523 -3.3044494 -3.2771613 -3.2771592 -3.2564474 -3.2564459 -1.5123663 -1.5123196 -1.5107040 -1.5104287 -1.5069185 -1.5066690 -1.5046313 -1.5046003 -1.5041054 -1.5039571 -1.5035680 -1.5031971 -1.5019921 -1.5019268 -1.5010151 -1.5009249 -1.4990483 -1.4985941 -1.4969402 -1.4966356 -0.1961013 -0.1562924 0.0106228 0.0126750 0.2708188 0.3023815 0.3432744 0.3665372 0.4029551 0.4246382 0.4503171 0.4554141 0.4898004 0.4945417 0.5072957 0.5090514 0.5509506 0.5681037 0.6411757 0.6448832 0.7079504 0.7161403 0.7831782 0.7982119 0.8603931 0.8608853 0.9685803 1.0310881 1.0737054 1.1449931 1.1895988 1.2332813 1.3147968 1.3324423 1.3862628 1.4116463 1.4289334 1.4433667 1.4972943 1.6494039 1.6763845 1.6926963 1.7137185 1.7161526 1.7405242 1.7893386 1.8081318 1.8169738 1.8830717 1.8859313 1.8947106 1.9062833 1.9446410 1.9560058 1.9702432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.31111 222 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141883 -6.5141719 -6.5141673 -6.5141604 -6.5119897 -6.5119885 -6.5116619 -6.5116615 -6.5045665 -6.5045595 -6.5045060 -6.5045018 -5.7618694 -5.7618683 -3.3045321 -3.3045294 -3.2771537 -3.2771512 -3.2564403 -3.2564387 -1.5120441 -1.5120096 -1.5108549 -1.5106208 -1.5070582 -1.5067824 -1.5042609 -1.5041431 -1.5040012 -1.5039533 -1.5037149 -1.5033497 -1.5019287 -1.5018315 -1.5007540 -1.5006650 -1.4990037 -1.4985682 -1.4968769 -1.4966140 -0.1828043 -0.1436719 0.0188407 0.0196731 0.2770278 0.3046787 0.3267188 0.3530143 0.4100276 0.4210614 0.4461513 0.4565493 0.4858425 0.4900476 0.5027574 0.5045259 0.5496425 0.5660324 0.6416151 0.6437909 0.6927372 0.7019533 0.7865244 0.7959227 0.8563568 0.8675486 0.9577151 1.0262207 1.0548163 1.1234490 1.1688549 1.2189350 1.3048563 1.3107784 1.3836969 1.4155965 1.4307536 1.4322748 1.5046136 1.6490861 1.6821309 1.6874026 1.7210837 1.7455906 1.7713156 1.7801503 1.8047810 1.8182605 1.8742305 1.8861479 1.9087903 1.9139185 1.9561235 1.9726717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.33333 223 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141908 -6.5141739 -6.5141728 -6.5119934 -6.5119920 -6.5116645 -6.5116631 -6.5045678 -6.5045651 -6.5045085 -6.5045018 -5.7618650 -5.7618642 -3.3046088 -3.3046069 -3.2771469 -3.2771448 -3.2564347 -3.2564338 -1.5117793 -1.5117540 -1.5110245 -1.5108414 -1.5072295 -1.5070389 -1.5044679 -1.5043380 -1.5039102 -1.5037201 -1.5033861 -1.5033564 -1.5019721 -1.5018528 -1.5005562 -1.5004360 -1.4989692 -1.4986164 -1.4968612 -1.4966321 -0.1687818 -0.1305248 0.0259313 0.0266920 0.2746967 0.2971940 0.3193687 0.3492684 0.4125138 0.4226466 0.4407608 0.4568290 0.4808197 0.4853115 0.4982523 0.5005858 0.5482187 0.5637859 0.6424585 0.6432935 0.6810827 0.6914521 0.7879335 0.7900326 0.8519016 0.8759279 0.9513375 1.0253833 1.0393003 1.1032332 1.1474078 1.2020823 1.2777283 1.3052195 1.3839565 1.4049955 1.4353729 1.4386309 1.5153647 1.6435025 1.6653908 1.6910609 1.7213007 1.7485448 1.7811436 1.7950363 1.8234693 1.8250974 1.8673123 1.8896184 1.9220730 1.9329180 1.9591069 1.9991046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40909 0.35556 224 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141962 -6.5141821 -6.5141775 -6.5119909 -6.5119902 -6.5116635 -6.5116616 -6.5045648 -6.5045640 -6.5045056 -6.5045002 -5.7618609 -5.7618603 -3.3046786 -3.3046775 -3.2771403 -3.2771382 -3.2564289 -3.2564280 -1.5115512 -1.5115235 -1.5110975 -1.5110094 -1.5073545 -1.5071755 -1.5046145 -1.5044773 -1.5040430 -1.5038676 -1.5028430 -1.5028152 -1.5019299 -1.5018057 -1.5003023 -1.5001890 -1.4989225 -1.4986023 -1.4967332 -1.4966289 -0.1541491 -0.1170566 0.0309712 0.0337547 0.2627403 0.2820889 0.3235443 0.3539451 0.4083973 0.4303864 0.4338167 0.4555592 0.4743036 0.4804646 0.4949429 0.4980224 0.5468109 0.5616870 0.6431811 0.6434468 0.6727877 0.6840397 0.7812299 0.7856244 0.8503531 0.8854347 0.9482259 1.0257889 1.0280424 1.0868722 1.1264844 1.1831006 1.2513416 1.2955432 1.3876400 1.3956389 1.4413160 1.4503223 1.5277144 1.6341762 1.6458693 1.6911101 1.7152190 1.7337553 1.7838782 1.8132013 1.8281871 1.8496553 1.8771837 1.8957797 1.9390724 1.9631533 1.9638483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.37778 225 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5142003 -6.5141874 -6.5141850 -6.5119901 -6.5119896 -6.5116615 -6.5116603 -6.5045638 -6.5045614 -6.5045029 -6.5044988 -5.7618572 -5.7618568 -3.3047408 -3.3047407 -3.2771343 -3.2771324 -3.2564233 -3.2564226 -1.5114924 -1.5113534 -1.5111249 -1.5110562 -1.5074477 -1.5072873 -1.5047236 -1.5046180 -1.5041587 -1.5039909 -1.5023832 -1.5023735 -1.5018513 -1.5017555 -1.5000574 -1.4999273 -1.4988741 -1.4985887 -1.4966976 -1.4966214 -0.1390671 -0.1035795 0.0342903 0.0395030 0.2484913 0.2652954 0.3325344 0.3616066 0.4030619 0.4252067 0.4384322 0.4527994 0.4667769 0.4762138 0.4931932 0.4966391 0.5455617 0.5599127 0.6433430 0.6443889 0.6673588 0.6788839 0.7708604 0.7791221 0.8532933 0.8955560 0.9467482 1.0217732 1.0227859 1.0782710 1.1072439 1.1629089 1.2260072 1.2808490 1.3922443 1.3940717 1.4478966 1.4634606 1.5407726 1.6227659 1.6252147 1.6852656 1.7048446 1.7204323 1.7889278 1.8157697 1.8344302 1.8684151 1.8989569 1.9033188 1.9588309 1.9740684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2417.348 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.40000 226 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5141996 -6.5141939 -6.5141937 -6.5119914 -6.5119887 -6.5116606 -6.5116581 -6.5045652 -6.5045621 -6.5045005 -6.5044978 -5.7618541 -5.7618538 -3.3047954 -3.3047954 -3.2771296 -3.2771274 -3.2564187 -3.2564183 -1.5115796 -1.5113929 -1.5110146 -1.5109295 -1.5075264 -1.5073503 -1.5048532 -1.5047877 -1.5042547 -1.5040807 -1.5021050 -1.5020446 -1.5017563 -1.5016888 -1.4998143 -1.4997128 -1.4988277 -1.4985982 -1.4966875 -1.4966134 -0.1237691 -0.0905799 0.0355383 0.0433427 0.2360161 0.2497993 0.3423966 0.3693164 0.3978716 0.4158476 0.4454430 0.4490453 0.4592844 0.4728078 0.4927327 0.4958724 0.5446801 0.5584538 0.6437034 0.6451429 0.6642219 0.6752077 0.7603462 0.7699317 0.8601291 0.9053743 0.9458587 1.0135239 1.0205757 1.0792543 1.0910464 1.1426662 1.2021658 1.2623648 1.3938568 1.4020957 1.4548914 1.4775587 1.5533047 1.6052956 1.6104397 1.6734173 1.6926747 1.7098774 1.7955224 1.8129587 1.8450329 1.8840617 1.9104554 1.9176366 1.9658422 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.42222 227 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142108 -6.5142040 -6.5142000 -6.5141996 -6.5119908 -6.5119882 -6.5116601 -6.5116574 -6.5045649 -6.5045624 -6.5044981 -6.5044966 -5.7618515 -5.7618513 -3.3048407 -3.3048404 -3.2771254 -3.2771232 -3.2564149 -3.2564147 -1.5116471 -1.5114931 -1.5108912 -1.5108235 -1.5075985 -1.5074405 -1.5049468 -1.5049029 -1.5043401 -1.5041906 -1.5019589 -1.5019033 -1.5015436 -1.5015038 -1.4996368 -1.4995485 -1.4987780 -1.4985909 -1.4966688 -1.4966140 -0.1086011 -0.0788383 0.0348204 0.0447565 0.2266556 0.2369816 0.3511261 0.3747034 0.3943035 0.4081107 0.4446695 0.4493843 0.4540223 0.4700481 0.4931590 0.4953746 0.5444417 0.5571306 0.6441899 0.6456425 0.6628164 0.6724116 0.7509170 0.7600537 0.8695115 0.9134143 0.9457105 1.0007404 1.0234315 1.0797045 1.0849374 1.1242535 1.1806691 1.2418850 1.3985562 1.4102698 1.4625853 1.4924296 1.5601474 1.5916502 1.5977694 1.6594718 1.6806069 1.6991593 1.8023804 1.8120059 1.8571544 1.8988232 1.9162189 1.9322721 1.9671089 1.9923708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.44444 228 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142147 -6.5142111 -6.5142104 -6.5119902 -6.5119879 -6.5116571 -6.5116567 -6.5045671 -6.5045634 -6.5044944 -6.5044920 -5.7618496 -5.7618494 -3.3048764 -3.3048754 -3.2771205 -3.2771200 -3.2564124 -3.2564115 -1.5118016 -1.5116957 -1.5108050 -1.5107560 -1.5076635 -1.5075613 -1.5050404 -1.5050366 -1.5044004 -1.5043401 -1.5019406 -1.5018439 -1.5013676 -1.5013398 -1.4994203 -1.4993907 -1.4986986 -1.4986132 -1.4966551 -1.4965784 -0.0940920 -0.0695700 0.0330206 0.0435632 0.2206028 0.2274560 0.3570698 0.3749017 0.3942472 0.4052796 0.4399330 0.4447699 0.4565930 0.4677089 0.4939622 0.4950547 0.5450964 0.5556659 0.6447153 0.6459066 0.6626409 0.6700971 0.7435193 0.7509873 0.8803111 0.9176556 0.9473509 0.9876147 1.0287770 1.0752835 1.0852358 1.1129858 1.1637808 1.2208124 1.4047254 1.4168523 1.4717693 1.5078307 1.5503638 1.5846755 1.5953588 1.6467955 1.6701026 1.6869500 1.8085206 1.8131037 1.8702590 1.9124657 1.9206153 1.9443952 1.9667930 1.9772430 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40909 0.46667 229 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142201 -6.5142104 -6.5142081 -6.5119908 -6.5119907 -6.5116554 -6.5116529 -6.5045684 -6.5045654 -6.5044929 -6.5044903 -5.7618481 -5.7618480 -3.3048990 -3.3048988 -3.2771184 -3.2771178 -3.2564103 -3.2564095 -1.5118402 -1.5118007 -1.5107332 -1.5107014 -1.5076164 -1.5074945 -1.5051220 -1.5051188 -1.5043901 -1.5043826 -1.5019221 -1.5019063 -1.5012048 -1.5011832 -1.4993121 -1.4992999 -1.4986687 -1.4985876 -1.4966380 -1.4966024 -0.0810634 -0.0644087 0.0317970 0.0402291 0.2174384 0.2212117 0.3601017 0.3706274 0.3981238 0.4065853 0.4355637 0.4393518 0.4595808 0.4656810 0.4946316 0.4949252 0.5467023 0.5538191 0.6452021 0.6459682 0.6633204 0.6680427 0.7388734 0.7437581 0.8915745 0.9167516 0.9513882 0.9756815 1.0360137 1.0735487 1.0786088 1.1088639 1.1574153 1.2001934 1.4111048 1.4202659 1.4833623 1.5229091 1.5335815 1.5708142 1.6072724 1.6368696 1.6625495 1.6745084 1.8131539 1.8150485 1.8838653 1.9155226 1.9312939 1.9523761 1.9665643 1.9685418 1.9866349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40909 0.48889 230 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142206 -6.5142200 -6.5142112 -6.5142067 -6.5119904 -6.5119903 -6.5116549 -6.5116528 -6.5045661 -6.5045657 -6.5044909 -6.5044896 -5.7618474 -5.7618473 -3.3049106 -3.3049097 -3.2771171 -3.2771168 -3.2564086 -3.2564085 -1.5118391 -1.5118228 -1.5106824 -1.5106773 -1.5076173 -1.5075242 -1.5051372 -1.5051275 -1.5043835 -1.5043773 -1.5018879 -1.5018779 -1.5011149 -1.5011053 -1.4992611 -1.4992596 -1.4986350 -1.4985743 -1.4966218 -1.4966105 -0.0707565 -0.0647739 0.0327413 0.0360212 0.2165889 0.2177738 0.3623734 0.3658075 0.4035021 0.4069336 0.4334301 0.4350787 0.4618871 0.4638199 0.4949314 0.4949497 0.5490074 0.5515293 0.6455964 0.6458587 0.6645627 0.6661814 0.7373632 0.7390628 0.9022809 0.9111657 0.9575044 0.9655807 1.0459438 1.0588825 1.0878538 1.0996105 1.1652252 1.1810502 1.4165661 1.4199758 1.4976541 1.5140579 1.5404628 1.5559533 1.6192270 1.6287110 1.6600040 1.6643596 1.8157909 1.8163328 1.8972185 1.9087293 1.9447621 1.9523549 1.9635034 1.9706250 1.9788382 1.9907809 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 99 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)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.00000 231 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140913 -6.5140443 -6.5140408 -6.5119851 -6.5119819 -6.5116754 -6.5116742 -6.5045755 -6.5045750 -6.5045383 -6.5045073 -5.7619164 -5.7619155 -3.3036973 -3.3036937 -3.2772324 -3.2772309 -3.2565128 -3.2565083 -1.5161691 -1.5160494 -1.5101670 -1.5101633 -1.5084386 -1.5082486 -1.5050309 -1.5048928 -1.5034830 -1.5034245 -1.5023644 -1.5023442 -1.5016908 -1.5015679 -1.5014117 -1.5012931 -1.4991524 -1.4989974 -1.4970996 -1.4968166 -0.2734797 -0.2522135 -0.0510101 -0.0478564 0.2014775 0.2210972 0.3423335 0.3796738 0.4545711 0.4778388 0.5028236 0.5033553 0.5068164 0.5070334 0.5430731 0.5447458 0.5502941 0.5521331 0.7437066 0.7540958 0.7912536 0.8087627 0.8171588 0.8424932 1.0511943 1.0523296 1.1577108 1.1611139 1.1696952 1.1795696 1.3359607 1.3361623 1.3593259 1.3718760 1.4100302 1.4106861 1.4311250 1.4676149 1.4828718 1.5004859 1.5668857 1.5917664 1.6139400 1.6356024 1.6698407 1.6852128 1.7349316 1.7552788 1.7735892 1.7811610 1.7987372 1.8205099 1.8278712 1.8513324 1.8642645 1.9115661 1.9477680 1.9686499 1.9934822 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45455 0.02222 232 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140915 -6.5140437 -6.5140413 -6.5119825 -6.5119804 -6.5116766 -6.5116730 -6.5045753 -6.5045747 -6.5045302 -6.5045069 -5.7619160 -5.7619152 -3.3037021 -3.3036994 -3.2772315 -3.2772306 -3.2565104 -3.2565076 -1.5161401 -1.5160260 -1.5101229 -1.5101154 -1.5084351 -1.5082393 -1.5050453 -1.5049643 -1.5034516 -1.5034359 -1.5023492 -1.5023491 -1.5015653 -1.5015632 -1.5014322 -1.5012978 -1.4991445 -1.4989482 -1.4970454 -1.4968054 -0.2729565 -0.2516954 -0.0505935 -0.0474449 0.2019851 0.2215919 0.3427761 0.3800476 0.4543452 0.4774251 0.5023010 0.5033320 0.5065860 0.5073565 0.5430695 0.5446273 0.5503660 0.5523726 0.7434420 0.7540140 0.7912318 0.8082396 0.8137043 0.8381364 1.0451956 1.0460920 1.1629060 1.1629481 1.1707065 1.1837108 1.3337402 1.3339653 1.3624744 1.3693937 1.4027213 1.4114965 1.4197436 1.4812336 1.4873866 1.5104802 1.5532226 1.6013847 1.6094213 1.6428724 1.6760402 1.6853758 1.7277121 1.7468815 1.7744238 1.7750067 1.7982988 1.8114413 1.8368167 1.8550043 1.8802766 1.9044572 1.9531345 1.9762712 1.9975126 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 98 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)) : 0.010 1231.568 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.04444 233 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140996 -6.5140487 -6.5140461 -6.5119855 -6.5119841 -6.5116782 -6.5116761 -6.5045763 -6.5045751 -6.5045327 -6.5045140 -5.7619150 -5.7619143 -3.3037194 -3.3037185 -3.2772300 -3.2772295 -3.2565090 -3.2565079 -1.5160487 -1.5159438 -1.5100182 -1.5100172 -1.5085404 -1.5083343 -1.5051625 -1.5050338 -1.5034271 -1.5034138 -1.5024036 -1.5023842 -1.5018106 -1.5016285 -1.5014689 -1.5013730 -1.4992136 -1.4989817 -1.4970527 -1.4968627 -0.2713880 -0.2501430 -0.0493462 -0.0462142 0.2035040 0.2230727 0.3440910 0.3811499 0.4536651 0.4762327 0.5007164 0.5028093 0.5063062 0.5082646 0.5429378 0.5441300 0.5506200 0.5530978 0.7422962 0.7534349 0.7909193 0.7996931 0.8117763 0.8268059 1.0285958 1.0288966 1.1643002 1.1672841 1.1835573 1.1986707 1.3235191 1.3245750 1.3606895 1.3667679 1.3943729 1.4099286 1.4200119 1.4819305 1.4967819 1.5395020 1.5498482 1.5869418 1.6315393 1.6445779 1.6858549 1.6918065 1.7040824 1.7451526 1.7502220 1.7761174 1.7986687 1.8053208 1.8483815 1.8619095 1.8970146 1.9113776 1.9655816 1.9896780 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.06667 234 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5141092 -6.5140568 -6.5140564 -6.5119876 -6.5119862 -6.5116773 -6.5116764 -6.5045765 -6.5045745 -6.5045329 -6.5045161 -5.7619135 -5.7619127 -3.3037495 -3.3037484 -3.2772274 -3.2772268 -3.2565071 -3.2565059 -1.5159351 -1.5158925 -1.5098747 -1.5098639 -1.5086997 -1.5085120 -1.5052884 -1.5051460 -1.5033766 -1.5033736 -1.5024006 -1.5023949 -1.5019417 -1.5017177 -1.5015714 -1.5014524 -1.4992179 -1.4989879 -1.4970449 -1.4969309 -0.2687758 -0.2475582 -0.0472744 -0.0441704 0.2060270 0.2255313 0.3462696 0.3829575 0.4525645 0.4744145 0.4981577 0.5010181 0.5067437 0.5095930 0.5423797 0.5429494 0.5511510 0.5543192 0.7387751 0.7509832 0.7852595 0.7892941 0.8133830 0.8136328 1.0039832 1.0043833 1.1625267 1.1667425 1.2088530 1.2229884 1.3023824 1.3062468 1.3557097 1.3660584 1.3828787 1.4139658 1.4368557 1.4745197 1.4966270 1.5611650 1.5753497 1.5899727 1.6378931 1.6406973 1.6767886 1.6973751 1.7050094 1.7189252 1.7471965 1.7805841 1.8023336 1.8064917 1.8485456 1.8635526 1.9187008 1.9348497 1.9849134 1.9998842 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)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.08889 235 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141187 -6.5140633 -6.5140615 -6.5119893 -6.5119881 -6.5116769 -6.5116764 -6.5045760 -6.5045743 -6.5045346 -6.5045165 -5.7619113 -5.7619105 -3.3037898 -3.3037887 -3.2772237 -3.2772235 -3.2565044 -3.2565030 -1.5157643 -1.5156767 -1.5095832 -1.5095681 -1.5088347 -1.5086394 -1.5053939 -1.5052511 -1.5033091 -1.5033031 -1.5024345 -1.5024173 -1.5020159 -1.5018515 -1.5016584 -1.5015263 -1.4992122 -1.4989830 -1.4971065 -1.4969308 -0.2651233 -0.2439448 -0.0443884 -0.0413262 0.2095403 0.2289519 0.3492815 0.3854228 0.4510712 0.4721430 0.4947294 0.4979704 0.5077720 0.5111417 0.5407350 0.5411011 0.5519230 0.5559522 0.7296614 0.7433845 0.7735559 0.7852625 0.8058710 0.8159770 0.9744159 0.9754599 1.1573295 1.1642887 1.2369395 1.2479159 1.2833665 1.2860984 1.3521509 1.3654328 1.3678327 1.4089374 1.4519380 1.4813178 1.5018968 1.5632569 1.6079593 1.6109491 1.6210820 1.6434621 1.6673113 1.6844300 1.7086252 1.7171460 1.7494958 1.7900786 1.8054419 1.8094395 1.8603991 1.8630186 1.9463218 1.9522754 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.11111 236 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141178 -6.5140669 -6.5140644 -6.5119877 -6.5119868 -6.5116750 -6.5116745 -6.5045728 -6.5045711 -6.5045314 -6.5045145 -5.7619084 -5.7619076 -3.3038393 -3.3038369 -3.2772188 -3.2772186 -3.2564987 -3.2564987 -1.5154817 -1.5153344 -1.5091722 -1.5091587 -1.5089349 -1.5087477 -1.5054904 -1.5053656 -1.5031913 -1.5031892 -1.5024483 -1.5023806 -1.5020614 -1.5019394 -1.5016987 -1.5015545 -1.4991693 -1.4989445 -1.4970879 -1.4969182 -0.2604354 -0.2393085 -0.0407049 -0.0376998 0.2140235 0.2333128 0.3530853 0.3884617 0.4492199 0.4695529 0.4904297 0.4937663 0.5090356 0.5127127 0.5372158 0.5388127 0.5528302 0.5578116 0.7138537 0.7283302 0.7684317 0.7826630 0.8044038 0.8192948 0.9424445 0.9440167 1.1474140 1.1585962 1.2432930 1.2440284 1.2919238 1.2983108 1.3357112 1.3633477 1.3658750 1.3892526 1.4601289 1.5009420 1.5157776 1.5639310 1.6008780 1.6026328 1.6412928 1.6524818 1.6660900 1.6754365 1.7206750 1.7249681 1.7523395 1.8019140 1.8074492 1.8136899 1.8684788 1.8892395 1.9514649 1.9808380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.13333 237 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141218 -6.5140759 -6.5140741 -6.5119891 -6.5119864 -6.5116733 -6.5116708 -6.5045697 -6.5045695 -6.5045311 -6.5045145 -5.7619050 -5.7619044 -3.3038973 -3.3038966 -3.2772128 -3.2772126 -3.2564940 -3.2564933 -1.5150710 -1.5149982 -1.5091654 -1.5089337 -1.5087430 -1.5086712 -1.5056041 -1.5054532 -1.5030931 -1.5030496 -1.5025403 -1.5024351 -1.5021646 -1.5020500 -1.5018008 -1.5015913 -1.4990886 -1.4989271 -1.4970653 -1.4969120 -0.2547193 -0.2336580 -0.0362472 -0.0333181 0.2194477 0.2385819 0.3576017 0.3919317 0.4470050 0.4667481 0.4851145 0.4881055 0.5102521 0.5140926 0.5322373 0.5352697 0.5537301 0.5596850 0.6955009 0.7092428 0.7677863 0.7836425 0.8054992 0.8231742 0.9096286 0.9116522 1.1315358 1.1474007 1.2279214 1.2285679 1.3103385 1.3237656 1.3303335 1.3580238 1.3667962 1.3752204 1.4667369 1.5159279 1.5207673 1.5615952 1.5905602 1.5909254 1.6420409 1.6471192 1.6883588 1.6974180 1.7347513 1.7426919 1.7587870 1.8097903 1.8108847 1.8193489 1.8899797 1.9198951 1.9545253 1.9927854 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) : 0.1 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 15 716 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.15556 238 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141306 -6.5140969 -6.5140947 -6.5119916 -6.5119890 -6.5116730 -6.5116718 -6.5045728 -6.5045682 -6.5045308 -6.5045156 -5.7619014 -5.7619007 -3.3039653 -3.3039642 -3.2772068 -3.2772064 -3.2564888 -3.2564880 -1.5147390 -1.5146587 -1.5093493 -1.5092398 -1.5083273 -1.5083180 -1.5057782 -1.5056506 -1.5031272 -1.5030450 -1.5025692 -1.5025496 -1.5022935 -1.5021967 -1.5018220 -1.5016843 -1.4990683 -1.4989206 -1.4970490 -1.4969078 -0.2479851 -0.2270043 -0.0310472 -0.0282178 0.2257743 0.2447146 0.3627128 0.3955814 0.4443506 0.4637938 0.4785032 0.4804469 0.5110134 0.5150254 0.5261808 0.5303955 0.5545179 0.5613721 0.6785468 0.6904766 0.7691877 0.7867366 0.8074757 0.8273383 0.8772344 0.8797138 1.1102793 1.1296503 1.2134622 1.2164191 1.2872364 1.3278958 1.3537584 1.3597085 1.3746961 1.3822033 1.4766784 1.5130013 1.5150225 1.5506215 1.5809616 1.5832472 1.6549852 1.6604238 1.7061063 1.7072019 1.7529773 1.7749004 1.7767551 1.8127927 1.8174592 1.8272300 1.9191704 1.9441395 1.9595064 1.9831639 1.9998656 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2586.679 Mflops Seclr4(Backtransform (CPU)) : 0.010 1259.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.17778 239 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141388 -6.5141387 -6.5141071 -6.5141071 -6.5119919 -6.5119913 -6.5116730 -6.5116711 -6.5045720 -6.5045691 -6.5045295 -6.5045149 -5.7618973 -5.7618966 -3.3040387 -3.3040379 -3.2772000 -3.2771998 -3.2564827 -3.2564822 -1.5143550 -1.5142939 -1.5096141 -1.5094308 -1.5077832 -1.5077592 -1.5059579 -1.5058276 -1.5032288 -1.5031296 -1.5025990 -1.5025556 -1.5023542 -1.5022914 -1.5018057 -1.5016943 -1.4990542 -1.4988974 -1.4970364 -1.4968947 -0.2402448 -0.2193623 -0.0251483 -0.0224473 0.2329505 0.2516519 0.3681987 0.3989463 0.4410263 0.4607289 0.4701976 0.4703150 0.5104591 0.5149909 0.5205222 0.5247441 0.5551118 0.5627452 0.6649077 0.6745358 0.7713477 0.7904656 0.8092435 0.8302469 0.8476710 0.8501272 1.0858748 1.1073271 1.1982543 1.2076307 1.2677067 1.3030560 1.3642946 1.3721015 1.3831395 1.4036956 1.4899138 1.5002527 1.5108289 1.5385680 1.5632577 1.5833040 1.6837614 1.6857539 1.7126667 1.7142469 1.7698876 1.8072441 1.8101757 1.8166300 1.8239283 1.8415821 1.9452537 1.9499287 1.9645789 1.9654261 1.9939599 1.9972592 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.20000 240 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141441 -6.5141124 -6.5141110 -6.5119891 -6.5119881 -6.5116684 -6.5116674 -6.5045687 -6.5045644 -6.5045207 -6.5045105 -5.7618928 -5.7618920 -3.3041165 -3.3041160 -3.2771917 -3.2771917 -3.2564753 -3.2564745 -1.5139293 -1.5138836 -1.5097983 -1.5096160 -1.5070999 -1.5070833 -1.5060790 -1.5059517 -1.5033295 -1.5032473 -1.5027110 -1.5026015 -1.5022566 -1.5022404 -1.5016803 -1.5016174 -1.4990172 -1.4987945 -1.4970060 -1.4967388 -0.2315152 -0.2107514 -0.0186067 -0.0160723 0.2409032 0.2593099 0.3735838 0.4010205 0.4362107 0.4575661 0.4579379 0.4607488 0.5072757 0.5125844 0.5174018 0.5202469 0.5554540 0.5637039 0.6550754 0.6624234 0.7727144 0.7911532 0.8077971 0.8148042 0.8294803 0.8395082 1.0605724 1.0834750 1.1794453 1.1985368 1.2537612 1.2803370 1.3661518 1.3778407 1.3842878 1.4157415 1.4800526 1.4927263 1.5283024 1.5416464 1.5501101 1.5887268 1.7049937 1.7094035 1.7190136 1.7290726 1.7923090 1.8212456 1.8267826 1.8296843 1.8480378 1.8678730 1.9409619 1.9490622 1.9592759 1.9603205 1.9772106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2543.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.22222 241 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141547 -6.5141530 -6.5141248 -6.5141231 -6.5119933 -6.5119908 -6.5116725 -6.5116668 -6.5045743 -6.5045649 -6.5045192 -6.5045123 -5.7618882 -5.7618875 -3.3041990 -3.3041990 -3.2771853 -3.2771840 -3.2564687 -3.2564686 -1.5135584 -1.5134973 -1.5100311 -1.5098611 -1.5065505 -1.5065154 -1.5062284 -1.5061492 -1.5035353 -1.5034209 -1.5029397 -1.5027705 -1.5022107 -1.5021855 -1.5015862 -1.5015496 -1.4990268 -1.4988471 -1.4969899 -1.4967313 -0.2218182 -0.2011983 -0.0115030 -0.0091841 0.2495156 0.2675526 0.3775854 0.3996324 0.4280011 0.4471314 0.4514199 0.4544336 0.5026515 0.5074702 0.5159300 0.5178998 0.5554606 0.5641585 0.6486428 0.6540819 0.7674750 0.7765003 0.7964484 0.8065150 0.8266874 0.8430216 1.0360197 1.0603768 1.1572018 1.1855995 1.2437771 1.2627969 1.3570224 1.3815615 1.3871041 1.4072560 1.4586192 1.4883236 1.5203852 1.5670051 1.5814766 1.5975784 1.7079123 1.7166604 1.7301689 1.7595384 1.8221560 1.8262646 1.8368984 1.8407217 1.8756311 1.8892112 1.9265396 1.9462920 1.9615495 1.9620070 1.9652210 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.24444 242 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141605 -6.5141364 -6.5141343 -6.5119944 -6.5119935 -6.5116721 -6.5116677 -6.5045720 -6.5045676 -6.5045145 -6.5045110 -5.7618834 -5.7618828 -3.3042834 -3.3042833 -3.2771775 -3.2771767 -3.2564616 -3.2564607 -1.5131715 -1.5131211 -1.5102549 -1.5100741 -1.5065027 -1.5064098 -1.5058597 -1.5058391 -1.5037108 -1.5036292 -1.5031241 -1.5029412 -1.5021257 -1.5021191 -1.5014344 -1.5014207 -1.4990653 -1.4988009 -1.4969676 -1.4967158 -0.2111823 -0.1907364 -0.0039388 -0.0019025 0.2586030 0.2761591 0.3765378 0.3917675 0.4185011 0.4404774 0.4459749 0.4511100 0.4981915 0.5020022 0.5142219 0.5156793 0.5551154 0.5640662 0.6448519 0.6488307 0.7493133 0.7536090 0.7931613 0.8086172 0.8314244 0.8463895 1.0134937 1.0397072 1.1334326 1.1676444 1.2344060 1.2505945 1.3424177 1.3759010 1.3934289 1.3957326 1.4388218 1.4717866 1.5189935 1.5960917 1.6172600 1.6257439 1.7064156 1.7147803 1.7412137 1.7814785 1.8303435 1.8394394 1.8521525 1.8596558 1.8914814 1.8924224 1.9158691 1.9401311 1.9566182 1.9840058 1.9904011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.26667 243 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141621 -6.5141462 -6.5141415 -6.5119935 -6.5119917 -6.5116697 -6.5116652 -6.5045702 -6.5045664 -6.5045109 -6.5045089 -5.7618786 -5.7618779 -3.3043672 -3.3043669 -3.2771689 -3.2771687 -3.2564544 -3.2564534 -1.5127451 -1.5127155 -1.5104511 -1.5102664 -1.5066169 -1.5065591 -1.5052451 -1.5052068 -1.5038939 -1.5038167 -1.5032915 -1.5030822 -1.5020260 -1.5020146 -1.5012254 -1.5012218 -1.4990255 -1.4987751 -1.4969385 -1.4966856 -0.1996451 -0.1794115 0.0039450 0.0056122 0.2678019 0.2846853 0.3656502 0.3773730 0.4158700 0.4359926 0.4452313 0.4478894 0.4941282 0.4970672 0.5115172 0.5125754 0.5543947 0.5634285 0.6429381 0.6458145 0.7282407 0.7317626 0.7955879 0.8094603 0.8388881 0.8486255 0.9940887 1.0228043 1.1097746 1.1463156 1.2227811 1.2410512 1.3284130 1.3532474 1.3951200 1.4012867 1.4243059 1.4496249 1.5256366 1.6096607 1.6573669 1.6718926 1.7026872 1.7093167 1.7481710 1.7883532 1.8318793 1.8362388 1.8660254 1.8786365 1.8986753 1.9057510 1.9223355 1.9340832 1.9554186 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45455 0.28889 244 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141781 -6.5141708 -6.5141547 -6.5141525 -6.5119921 -6.5119918 -6.5116683 -6.5116637 -6.5045698 -6.5045639 -6.5045085 -6.5045076 -5.7618737 -5.7618732 -3.3044506 -3.3044497 -3.2771611 -3.2771602 -3.2564472 -3.2564463 -1.5123724 -1.5123544 -1.5106340 -1.5104898 -1.5068223 -1.5066868 -1.5046440 -1.5045890 -1.5040677 -1.5040204 -1.5035029 -1.5032667 -1.5019535 -1.5019339 -1.5010212 -1.5009911 -1.4989893 -1.4987389 -1.4968932 -1.4966742 -0.1872564 -0.1672873 0.0119572 0.0131386 0.2762442 0.2920537 0.3485829 0.3603396 0.4192980 0.4324350 0.4433519 0.4483566 0.4902248 0.4925337 0.5076282 0.5084322 0.5533572 0.5623269 0.6422738 0.6442604 0.7093792 0.7129897 0.7983149 0.8076740 0.8480698 0.8496705 0.9787480 1.0106698 1.0873399 1.1239003 1.2075446 1.2310545 1.3165922 1.3262852 1.3926178 1.4099566 1.4195699 1.4284444 1.5352400 1.6198571 1.6874409 1.6966282 1.7102750 1.7204279 1.7506625 1.7830970 1.8282199 1.8325473 1.8792199 1.8839808 1.8984005 1.9189355 1.9312705 1.9607923 1.9630900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.31111 245 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141867 -6.5141722 -6.5141667 -6.5119909 -6.5119902 -6.5116669 -6.5116664 -6.5045671 -6.5045653 -6.5045098 -6.5045068 -5.7618693 -5.7618687 -3.3045327 -3.3045316 -3.2771538 -3.2771520 -3.2564414 -3.2564396 -1.5120627 -1.5120618 -1.5108469 -1.5107336 -1.5070462 -1.5069556 -1.5042951 -1.5042351 -1.5040316 -1.5039684 -1.5037058 -1.5035860 -1.5019311 -1.5018982 -1.5008065 -1.5007773 -1.4989440 -1.4986652 -1.4967761 -1.4966819 -0.1740856 -0.1544490 0.0198398 0.0203828 0.2814318 0.2952697 0.3329304 0.3461854 0.4224400 0.4314762 0.4391448 0.4514590 0.4859338 0.4878877 0.5029406 0.5037388 0.5521268 0.5609499 0.6423866 0.6435931 0.6939008 0.6979045 0.7989969 0.8027877 0.8505605 0.8584357 0.9680188 1.0036096 1.0670131 1.1021498 1.1890505 1.2186890 1.2985324 1.3055272 1.3883439 1.4093357 1.4211413 1.4230700 1.5463683 1.6289617 1.6809676 1.6835744 1.7459608 1.7466811 1.7626374 1.7742317 1.8245307 1.8341300 1.8884843 1.8943551 1.8971806 1.9315766 1.9318716 1.9826698 1.9937753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.33333 246 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141917 -6.5141769 -6.5141739 -6.5119892 -6.5119891 -6.5116636 -6.5116623 -6.5045641 -6.5045628 -6.5045043 -6.5045039 -5.7618648 -5.7618644 -3.3046085 -3.3046075 -3.2771467 -3.2771445 -3.2564346 -3.2564326 -1.5117710 -1.5117435 -1.5110042 -1.5109212 -1.5071805 -1.5070653 -1.5044390 -1.5043628 -1.5038458 -1.5037527 -1.5034078 -1.5033993 -1.5018742 -1.5018281 -1.5005367 -1.5004420 -1.4989027 -1.4986419 -1.4967198 -1.4966585 -0.1602238 -0.1410169 0.0269564 0.0272474 0.2779538 0.2892029 0.3264830 0.3415362 0.4199355 0.4340469 0.4363219 0.4541730 0.4805014 0.4824989 0.4985393 0.4996376 0.5508653 0.5595588 0.6429208 0.6434091 0.6820203 0.6865235 0.7949582 0.7958661 0.8532001 0.8695977 0.9616756 1.0007720 1.0497549 1.0825733 1.1685868 1.2035105 1.2708165 1.2926073 1.3868409 1.3979075 1.4298271 1.4313794 1.5584547 1.6357829 1.6665335 1.6702924 1.7367295 1.7471997 1.7939961 1.7964891 1.8310663 1.8354503 1.8943678 1.8959941 1.9215937 1.9350688 1.9425628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45455 0.35556 247 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141959 -6.5141791 -6.5141769 -6.5119884 -6.5119881 -6.5116614 -6.5116609 -6.5045632 -6.5045602 -6.5045017 -6.5045014 -5.7618607 -5.7618604 -3.3046778 -3.3046776 -3.2771401 -3.2771380 -3.2564284 -3.2564267 -1.5115025 -1.5115008 -1.5111219 -1.5110785 -1.5072896 -1.5071889 -1.5045714 -1.5045109 -1.5039776 -1.5038812 -1.5028286 -1.5028182 -1.5017911 -1.5017632 -1.5002738 -1.5001849 -1.4988626 -1.4986166 -1.4966883 -1.4966420 -0.1458004 -0.1271640 0.0323787 0.0337302 0.2655643 0.2751642 0.3306225 0.3459980 0.4149179 0.4278100 0.4427647 0.4554004 0.4734935 0.4765357 0.4955279 0.4970177 0.5497626 0.5584196 0.6434665 0.6436198 0.6734592 0.6783988 0.7849260 0.7886573 0.8587111 0.8811964 0.9585042 0.9998478 1.0367334 1.0671825 1.1474900 1.1861141 1.2435253 1.2762242 1.3889588 1.3925361 1.4379792 1.4429217 1.5711272 1.6359309 1.6473005 1.6625969 1.7235402 1.7319533 1.8092280 1.8236030 1.8354974 1.8496504 1.8973578 1.9098179 1.9401334 1.9546237 1.9597558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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= 0.00000 0.45455 0.37778 248 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142049 -6.5142016 -6.5141880 -6.5141858 -6.5119878 -6.5119874 -6.5116606 -6.5116602 -6.5045632 -6.5045604 -6.5044999 -6.5044990 -5.7618571 -5.7618568 -3.3047411 -3.3047410 -3.2771341 -3.2771322 -3.2564232 -3.2564215 -1.5114132 -1.5112943 -1.5112296 -1.5111458 -1.5074100 -1.5073165 -1.5047146 -1.5046628 -1.5041141 -1.5040261 -1.5023969 -1.5023824 -1.5017398 -1.5017163 -1.5000406 -1.4999560 -1.4988228 -1.4985951 -1.4966742 -1.4966352 -0.1310025 -0.1131496 0.0361124 0.0387421 0.2509469 0.2592176 0.3393111 0.3540792 0.4089630 0.4203371 0.4486739 0.4542490 0.4655801 0.4714864 0.4940769 0.4957245 0.5490289 0.5577133 0.6436231 0.6442697 0.6677007 0.6728349 0.7738102 0.7787536 0.8667758 0.8928177 0.9566266 0.9971989 1.0293721 1.0588830 1.1268869 1.1675642 1.2169005 1.2567264 1.3925105 1.3939061 1.4469759 1.4553423 1.5838357 1.6258959 1.6271221 1.6608035 1.7091901 1.7182014 1.8160517 1.8255406 1.8482134 1.8700902 1.9028285 1.9277765 1.9462363 1.9863136 1.9935391 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) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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= 0.00000 0.45455 0.40000 249 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142022 -6.5141929 -6.5141922 -6.5119852 -6.5119850 -6.5116581 -6.5116575 -6.5045628 -6.5045603 -6.5044942 -6.5044931 -5.7618540 -5.7618537 -3.3047953 -3.3047949 -3.2771284 -3.2771271 -3.2564186 -3.2564167 -1.5114637 -1.5113621 -1.5110395 -1.5110049 -1.5074700 -1.5074133 -1.5048150 -1.5047908 -1.5042008 -1.5041386 -1.5020429 -1.5020313 -1.5016353 -1.5016270 -1.4997215 -1.4997057 -1.4987763 -1.4985707 -1.4966576 -1.4965897 -0.1161013 -0.0993681 0.0377044 0.0417090 0.2379143 0.2446395 0.3489282 0.3626769 0.4028810 0.4122282 0.4506484 0.4532777 0.4578834 0.4683744 0.4937552 0.4951374 0.5488925 0.5574789 0.6438465 0.6447607 0.6641491 0.6691074 0.7627765 0.7679122 0.8765734 0.9038738 0.9545150 0.9903456 1.0287000 1.0593546 1.1077865 1.1490635 1.1911666 1.2353626 1.3960441 1.4005315 1.4567155 1.4685783 1.5935454 1.6094435 1.6109601 1.6583470 1.6955365 1.7089968 1.8183344 1.8198338 1.8632318 1.8876444 1.9104484 1.9445823 1.9526438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.010 1110.957 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.42222 250 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5142037 -6.5142005 -6.5141976 -6.5119843 -6.5119836 -6.5116556 -6.5116550 -6.5045646 -6.5045602 -6.5044914 -6.5044903 -5.7618514 -5.7618512 -3.3048403 -3.3048402 -3.2771234 -3.2771228 -3.2564146 -3.2564130 -1.5115643 -1.5114823 -1.5109043 -1.5108725 -1.5075241 -1.5074422 -1.5049263 -1.5049253 -1.5042781 -1.5041985 -1.5019110 -1.5018425 -1.5014643 -1.5014527 -1.4995242 -1.4995058 -1.4986857 -1.4985609 -1.4966442 -1.4965778 -0.1015123 -0.0864455 0.0370496 0.0422099 0.2278785 0.2328606 0.3574511 0.3696348 0.3981228 0.4052953 0.4457274 0.4501693 0.4571901 0.4665533 0.4939956 0.4947710 0.5495338 0.5575684 0.6441054 0.6450495 0.6622143 0.6665798 0.7528388 0.7575195 0.8873258 0.9134664 0.9521074 0.9807200 1.0344213 1.0661234 1.0912671 1.1320277 1.1666112 1.2132803 1.4015130 1.4075582 1.4673205 1.4825685 1.5816557 1.5946280 1.6127801 1.6521905 1.6839717 1.7040777 1.8113852 1.8212166 1.8768408 1.9017249 1.9203783 1.9564081 1.9612060 1.9987911 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= 0.00000 0.45455 0.44444 251 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142175 -6.5142063 -6.5142050 -6.5119906 -6.5119899 -6.5116556 -6.5116552 -6.5045673 -6.5045664 -6.5044914 -6.5044906 -5.7618495 -5.7618494 -3.3048754 -3.3048753 -3.2771205 -3.2771204 -3.2564117 -3.2564115 -1.5117519 -1.5117095 -1.5108084 -1.5107956 -1.5075659 -1.5075439 -1.5050882 -1.5050672 -1.5043248 -1.5042864 -1.5018922 -1.5018642 -1.5013522 -1.5013398 -1.4993970 -1.4993885 -1.4986822 -1.4986260 -1.4966402 -1.4966084 -0.0878826 -0.0753778 0.0347392 0.0402840 0.2211433 0.2244045 0.3629283 0.3723341 0.3968638 0.4025032 0.4404364 0.4436960 0.4594587 0.4652330 0.4942785 0.4944389 0.5509606 0.5576667 0.6443765 0.6451545 0.6613932 0.6647845 0.7448356 0.7485707 0.8982665 0.9203320 0.9505199 0.9709365 1.0451656 1.0742666 1.0786077 1.1188228 1.1439891 1.1912941 1.4075804 1.4136665 1.4790504 1.4972163 1.5619775 1.5779440 1.6224587 1.6445698 1.6761311 1.7001364 1.8069971 1.8201568 1.8897862 1.9118242 1.9329075 1.9605000 1.9742930 1.9869728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45455 0.46667 252 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142205 -6.5142132 -6.5142102 -6.5119909 -6.5119909 -6.5116556 -6.5116554 -6.5045690 -6.5045669 -6.5044916 -6.5044909 -5.7618482 -5.7618481 -3.3048999 -3.3048989 -3.2771184 -3.2771183 -3.2564103 -3.2564096 -1.5118125 -1.5117967 -1.5107653 -1.5107383 -1.5076119 -1.5075881 -1.5051496 -1.5051418 -1.5043943 -1.5043925 -1.5019082 -1.5018728 -1.5011980 -1.5011875 -1.4993113 -1.4993026 -1.4986569 -1.4986355 -1.4966340 -1.4966137 -0.0762273 -0.0676396 0.0322217 0.0367294 0.2173583 0.2191293 0.3648798 0.3704686 0.3998513 0.4042601 0.4355326 0.4379607 0.4610142 0.4641113 0.4942027 0.4943564 0.5529116 0.5574039 0.6446372 0.6451373 0.6613109 0.6634572 0.7394355 0.7418590 0.9084789 0.9232852 0.9506775 0.9626036 1.0595179 1.0711645 1.0769686 1.1104400 1.1285757 1.1701043 1.4131548 1.4176945 1.4922661 1.5123736 1.5427129 1.5613024 1.6290784 1.6382046 1.6744754 1.6944632 1.8062604 1.8170766 1.9019348 1.9176086 1.9469537 1.9622410 1.9764116 1.9864777 1.9925914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45455 0.48889 253 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142208 -6.5142094 -6.5142070 -6.5119909 -6.5119908 -6.5116533 -6.5116529 -6.5045688 -6.5045670 -6.5044898 -6.5044895 -5.7618473 -5.7618473 -3.3049108 -3.3049097 -3.2771169 -3.2771168 -3.2564092 -3.2564085 -1.5118317 -1.5118308 -1.5107216 -1.5107023 -1.5075357 -1.5075211 -1.5051833 -1.5051646 -1.5044004 -1.5043863 -1.5018996 -1.5018588 -1.5011104 -1.5011064 -1.4992614 -1.4992553 -1.4986031 -1.4985974 -1.4966257 -1.4966182 -0.0680214 -0.0649050 0.0313609 0.0331396 0.2159294 0.2164808 0.3656877 0.3675065 0.4042450 0.4060977 0.4326187 0.4336789 0.4621548 0.4631213 0.4941471 0.4942517 0.5549145 0.5564988 0.6448670 0.6450390 0.6617163 0.6624501 0.7370751 0.7379174 0.9167968 0.9219996 0.9526183 0.9564682 1.0696374 1.0730281 1.0764433 1.0947404 1.1343123 1.1505210 1.4172190 1.4189052 1.5071903 1.5227383 1.5299033 1.5449070 1.6320744 1.6342579 1.6791263 1.6868824 1.8087181 1.8128800 1.9121000 1.9179448 1.9596992 1.9627233 1.9712609 1.9797738 1.9971396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00000 254 MATRIX SIZE 700 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119806 -6.5119806 -6.5116749 -6.5116749 -6.5045763 -6.5045763 -6.5045180 -6.5045180 -5.7619159 -5.7619159 -3.3036943 -3.3036943 -3.2772317 -3.2772317 -3.2565093 -3.2565093 -1.5161422 -1.5161422 -1.5101872 -1.5101872 -1.5082974 -1.5082974 -1.5049458 -1.5049458 -1.5034884 -1.5034884 -1.5023700 -1.5023700 -1.5014619 -1.5014619 -1.5013532 -1.5013532 -1.4990417 -1.4990417 -1.4969100 -1.4969100 -0.2632604 -0.2632604 -0.0490823 -0.0490823 0.2104789 0.2104789 0.3614042 0.3614042 0.4669204 0.4669204 0.5036612 0.5036612 0.5063303 0.5063303 0.5443035 0.5443035 0.5508114 0.5508114 0.7528400 0.7528400 0.7941356 0.7941356 0.8295349 0.8295349 1.0519365 1.0519365 1.1599002 1.1599002 1.1730979 1.1730979 1.3370752 1.3370752 1.3643846 1.3643846 1.4206284 1.4206284 1.4499236 1.4499236 1.4813842 1.4813842 1.5895521 1.5895521 1.6152465 1.6152465 1.6825905 1.6825905 1.7619376 1.7619376 1.7712859 1.7712859 1.8003530 1.8003530 1.8363954 1.8363954 1.8878825 1.8878825 1.9512286 1.9512286 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 98 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= 0.00000 0.50000 0.02222 255 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140446 -6.5140446 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045769 -6.5045769 -6.5045241 -6.5045241 -5.7619157 -5.7619157 -3.3037016 -3.3037016 -3.2772312 -3.2772312 -3.2565105 -3.2565105 -1.5160867 -1.5160867 -1.5101414 -1.5101414 -1.5083778 -1.5083778 -1.5050502 -1.5050502 -1.5034537 -1.5034537 -1.5024035 -1.5024035 -1.5016883 -1.5016883 -1.5014060 -1.5014060 -1.4991187 -1.4991187 -1.4969594 -1.4969594 -0.2627400 -0.2627400 -0.0486692 -0.0486692 0.2109793 0.2109793 0.3618092 0.3618092 0.4666059 0.4666059 0.5032622 0.5032622 0.5064535 0.5064535 0.5442319 0.5442319 0.5509566 0.5509566 0.7525510 0.7525510 0.7944356 0.7944356 0.8251633 0.8251633 1.0458321 1.0458321 1.1628167 1.1628167 1.1762827 1.1762827 1.3345611 1.3345611 1.3656085 1.3656085 1.4113244 1.4113244 1.4494149 1.4494149 1.4964056 1.4964056 1.5751545 1.5751545 1.6308542 1.6308542 1.6833098 1.6833098 1.7522243 1.7522243 1.7718267 1.7718267 1.7908220 1.7908220 1.8534397 1.8534397 1.8848408 1.8848408 1.9570032 1.9570032 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 98 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= 0.00000 0.50000 0.04444 256 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5141008 -6.5140490 -6.5140490 -6.5119837 -6.5119837 -6.5116755 -6.5116755 -6.5045749 -6.5045749 -6.5045200 -6.5045200 -5.7619146 -5.7619146 -3.3037192 -3.3037192 -3.2772294 -3.2772294 -3.2565076 -3.2565076 -1.5159860 -1.5159860 -1.5100234 -1.5100234 -1.5084587 -1.5084587 -1.5050887 -1.5050887 -1.5033977 -1.5033977 -1.5023372 -1.5023372 -1.5017176 -1.5017176 -1.5014417 -1.5014417 -1.4990760 -1.4990760 -1.4969494 -1.4969494 -0.2611787 -0.2611787 -0.0474305 -0.0474305 0.2124803 0.2124803 0.3630310 0.3630310 0.4657029 0.4657029 0.5019395 0.5019395 0.5070196 0.5070196 0.5438902 0.5438902 0.5514596 0.5514596 0.7512544 0.7512544 0.7953560 0.7953560 0.8136576 0.8136576 1.0289721 1.0289721 1.1650474 1.1650474 1.1908765 1.1908765 1.3241897 1.3241897 1.3638733 1.3638733 1.4060753 1.4060753 1.4471066 1.4471066 1.5211573 1.5211573 1.5635976 1.5635976 1.6475245 1.6475245 1.6879753 1.6879753 1.7262460 1.7262460 1.7733179 1.7733179 1.7879006 1.7879006 1.8590258 1.8590258 1.9011916 1.9011916 1.9678925 1.9678925 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 98 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 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06667 257 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5141089 -6.5140568 -6.5140568 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045744 -6.5045744 -6.5045228 -6.5045228 -5.7619130 -5.7619130 -3.3037488 -3.3037488 -3.2772271 -3.2772271 -3.2565057 -3.2565057 -1.5158794 -1.5158794 -1.5098558 -1.5098558 -1.5086319 -1.5086319 -1.5052058 -1.5052058 -1.5033603 -1.5033603 -1.5023485 -1.5023485 -1.5018151 -1.5018151 -1.5014990 -1.5014990 -1.4990822 -1.4990822 -1.4970135 -1.4970135 -0.2585790 -0.2585790 -0.0453739 -0.0453739 0.2149717 0.2149717 0.3650415 0.3650415 0.4642702 0.4642702 0.4995879 0.4995879 0.5080552 0.5080552 0.5429920 0.5429920 0.5523323 0.5523323 0.7473042 0.7473042 0.7967022 0.7967022 0.7994870 0.7994870 1.0044440 1.0044440 1.1639941 1.1639941 1.2156842 1.2156842 1.3040739 1.3040739 1.3606300 1.3606300 1.4037885 1.4037885 1.4525170 1.4525170 1.5270867 1.5270867 1.5817881 1.5817881 1.6491942 1.6491942 1.6894954 1.6894954 1.7075372 1.7075372 1.7754829 1.7754829 1.7920946 1.7920946 1.8531146 1.8531146 1.9321800 1.9321800 1.9790987 1.9790987 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 98 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 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.08889 258 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141188 -6.5140615 -6.5140615 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045735 -6.5045735 -6.5045234 -6.5045234 -5.7619108 -5.7619108 -3.3037891 -3.3037891 -3.2772235 -3.2772235 -3.2565027 -3.2565027 -1.5157160 -1.5157160 -1.5095614 -1.5095614 -1.5087336 -1.5087336 -1.5053132 -1.5053132 -1.5032985 -1.5032985 -1.5023784 -1.5023784 -1.5019269 -1.5019269 -1.5015694 -1.5015694 -1.4990757 -1.4990757 -1.4970108 -1.4970108 -0.2549445 -0.2549445 -0.0425102 -0.0425102 0.2184400 0.2184400 0.3678038 0.3678038 0.4624092 0.4624092 0.4962673 0.4962673 0.5094044 0.5094044 0.5412213 0.5412213 0.5535012 0.5535012 0.7375825 0.7375825 0.7880456 0.7880456 0.7990992 0.7990992 0.9752267 0.9752267 1.1602277 1.1602277 1.2424236 1.2424236 1.2841126 1.2841126 1.3598392 1.3598392 1.3883582 1.3883582 1.4713315 1.4713315 1.5262644 1.5262644 1.6128333 1.6128333 1.6388368 1.6388368 1.6695889 1.6695889 1.7175526 1.7175526 1.7782137 1.7782137 1.7987303 1.7987303 1.8572059 1.8572059 1.9549491 1.9549491 1.9958124 1.9958124 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)) : 0.160 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= 0.00000 0.50000 0.11111 259 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141235 -6.5140674 -6.5140674 -6.5119874 -6.5119874 -6.5116750 -6.5116750 -6.5045720 -6.5045720 -6.5045232 -6.5045232 -5.7619080 -5.7619080 -3.3038387 -3.3038387 -3.2772188 -3.2772188 -3.2564987 -3.2564987 -1.5154451 -1.5154451 -1.5091958 -1.5091958 -1.5088496 -1.5088496 -1.5054326 -1.5054326 -1.5032069 -1.5032069 -1.5024190 -1.5024190 -1.5020187 -1.5020187 -1.5016299 -1.5016299 -1.4990614 -1.4990614 -1.4970023 -1.4970023 -0.2502806 -0.2502806 -0.0388574 -0.0388574 0.2228632 0.2228632 0.3712538 0.3712538 0.4601965 0.4601965 0.4919568 0.4919568 0.5108536 0.5108536 0.5383061 0.5383061 0.5548199 0.5548199 0.7212734 0.7212734 0.7833328 0.7833328 0.8017987 0.8017987 0.9435357 0.9435357 1.1524137 1.1524137 1.2435202 1.2435202 1.2947968 1.2947968 1.3561769 1.3561769 1.3701906 1.3701906 1.4906439 1.4906439 1.5311192 1.5311192 1.6096696 1.6096696 1.6397710 1.6397710 1.6715792 1.6715792 1.7279461 1.7279461 1.7820854 1.7820854 1.8038424 1.8038424 1.8759133 1.8759133 1.9641460 1.9641460 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= 0.00000 0.50000 0.13333 260 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141241 -6.5141241 -6.5140855 -6.5140855 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045724 -6.5045724 -6.5045243 -6.5045243 -5.7619048 -5.7619048 -3.3038979 -3.3038979 -3.2772130 -3.2772130 -3.2564941 -3.2564941 -1.5150532 -1.5150532 -1.5090884 -1.5090884 -1.5088208 -1.5088208 -1.5055469 -1.5055469 -1.5030940 -1.5030940 -1.5025325 -1.5025325 -1.5021279 -1.5021279 -1.5017295 -1.5017295 -1.4990437 -1.4990437 -1.4969937 -1.4969937 -0.2445948 -0.2445948 -0.0344403 -0.0344403 0.2282113 0.2282113 0.3752876 0.3752876 0.4576897 0.4576897 0.4864296 0.4864296 0.5121754 0.5121754 0.5340257 0.5340257 0.5561253 0.5561253 0.7022579 0.7022579 0.7831164 0.7831164 0.8050493 0.8050493 0.9109492 0.9109492 1.1387438 1.1387438 1.2281572 1.2281572 1.3235350 1.3235350 1.3380471 1.3380471 1.3696346 1.3696346 1.5020156 1.5020156 1.5370163 1.5370163 1.5876007 1.5876007 1.6414207 1.6414207 1.6975312 1.6975312 1.7421130 1.7421130 1.7877915 1.7877915 1.8079657 1.8079657 1.9044209 1.9044209 1.9665426 1.9665426 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= 0.00000 0.50000 0.15556 261 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141321 -6.5140982 -6.5140982 -6.5119922 -6.5119922 -6.5116740 -6.5116740 -6.5045733 -6.5045733 -6.5045244 -6.5045244 -5.7619011 -5.7619011 -3.3039651 -3.3039651 -3.2772070 -3.2772070 -3.2564888 -3.2564888 -1.5147116 -1.5147116 -1.5093397 -1.5093397 -1.5083371 -1.5083371 -1.5057265 -1.5057265 -1.5031282 -1.5031282 -1.5025715 -1.5025715 -1.5022619 -1.5022619 -1.5017632 -1.5017632 -1.4990324 -1.4990324 -1.4969857 -1.4969857 -0.2378977 -0.2378977 -0.0292935 -0.0292935 0.2344431 0.2344431 0.3797249 0.3797249 0.4548872 0.4548872 0.4792899 0.4792899 0.5130476 0.5130476 0.5284906 0.5284906 0.5572806 0.5572806 0.6843339 0.6843339 0.7849924 0.7849924 0.8087186 0.8087186 0.8787531 0.8787531 1.1190907 1.1190907 1.2153565 1.2153565 1.3065359 1.3065359 1.3569391 1.3569391 1.3788056 1.3788056 1.5077311 1.5077311 1.5338590 1.5338590 1.5668132 1.5668132 1.6583050 1.6583050 1.7132535 1.7132535 1.7681496 1.7681496 1.7974653 1.7974653 1.8127711 1.8127711 1.9356588 1.9356588 1.9652192 1.9652192 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 98 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 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17778 262 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141386 -6.5141068 -6.5141068 -6.5119915 -6.5119915 -6.5116712 -6.5116712 -6.5045695 -6.5045695 -6.5045211 -6.5045211 -5.7618969 -5.7618969 -3.3040382 -3.3040382 -3.2771997 -3.2771997 -3.2564821 -3.2564821 -1.5143226 -1.5143226 -1.5095228 -1.5095228 -1.5077718 -1.5077718 -1.5058875 -1.5058875 -1.5031740 -1.5031740 -1.5025670 -1.5025670 -1.5023263 -1.5023263 -1.5017428 -1.5017428 -1.4989480 -1.4989480 -1.4969611 -1.4969611 -0.2302025 -0.2302025 -0.0234622 -0.0234622 0.2415024 0.2415024 0.3842288 0.3842288 0.4516867 0.4516867 0.4701055 0.4701055 0.5127556 0.5127556 0.5227076 0.5227076 0.5582067 0.5582067 0.6695653 0.6695653 0.7873027 0.7873027 0.8124178 0.8124178 0.8486076 0.8486076 1.0956480 1.0956480 1.2040167 1.2040167 1.2833598 1.2833598 1.3683795 1.3683795 1.3949964 1.3949964 1.5113825 1.5113825 1.5281588 1.5281588 1.5502828 1.5502828 1.6872227 1.6872227 1.7200612 1.7200612 1.7924719 1.7924719 1.8155706 1.8155706 1.8234299 1.8234299 1.9567808 1.9567808 1.9627366 1.9627366 1.9858334 1.9858334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20000 263 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141448 -6.5141121 -6.5141121 -6.5119909 -6.5119909 -6.5116691 -6.5116691 -6.5045679 -6.5045679 -6.5045190 -6.5045190 -5.7618925 -5.7618925 -3.3041163 -3.3041163 -3.2771921 -3.2771921 -3.2564755 -3.2564755 -1.5139153 -1.5139153 -1.5097131 -1.5097131 -1.5071134 -1.5071134 -1.5060204 -1.5060204 -1.5033012 -1.5033012 -1.5026543 -1.5026543 -1.5022624 -1.5022624 -1.5016906 -1.5016906 -1.4989184 -1.4989184 -1.4969412 -1.4969412 -0.2215275 -0.2215275 -0.0170088 -0.0170088 0.2493089 0.2493089 0.3880565 0.3880565 0.4474933 0.4474933 0.4593997 0.4593997 0.5098025 0.5098025 0.5188908 0.5188908 0.5588021 0.5588021 0.6586496 0.6586496 0.7867805 0.7867805 0.8131381 0.8131381 0.8267379 0.8267379 1.0710093 1.0710093 1.1902868 1.1902868 1.2649170 1.2649170 1.3736407 1.3736407 1.3989733 1.3989733 1.5006885 1.5006885 1.5411848 1.5411848 1.5463776 1.5463776 1.7116692 1.7116692 1.7299889 1.7299889 1.8092828 1.8092828 1.8239903 1.8239903 1.8558688 1.8558688 1.9477538 1.9477538 1.9599951 1.9599951 1.9856797 1.9856797 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.22222 264 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141532 -6.5141532 -6.5141243 -6.5141243 -6.5119956 -6.5119956 -6.5116721 -6.5116721 -6.5045712 -6.5045712 -6.5045184 -6.5045184 -5.7618879 -5.7618879 -3.3041988 -3.3041988 -3.2771854 -3.2771854 -3.2564688 -3.2564688 -1.5135355 -1.5135355 -1.5099400 -1.5099400 -1.5065561 -1.5065561 -1.5062095 -1.5062095 -1.5035112 -1.5035112 -1.5028361 -1.5028361 -1.5021937 -1.5021937 -1.5016147 -1.5016147 -1.4989888 -1.4989888 -1.4969234 -1.4969234 -0.2118964 -0.2118964 -0.0100188 -0.0100188 0.2577370 0.2577370 0.3893847 0.3893847 0.4404164 0.4404164 0.4507685 0.4507685 0.5048026 0.5048026 0.5170024 0.5170024 0.5590087 0.5590087 0.6513263 0.6513263 0.7738990 0.7738990 0.8078400 0.8078400 0.8256980 0.8256980 1.0471002 1.0471002 1.1720238 1.1720238 1.2521828 1.2521828 1.3729201 1.3729201 1.3934532 1.3934532 1.4778223 1.4778223 1.5508984 1.5508984 1.5757289 1.5757289 1.7157684 1.7157684 1.7518368 1.7518368 1.8282111 1.8282111 1.8335812 1.8335812 1.8810540 1.8810540 1.9339420 1.9339420 1.9610366 1.9610366 1.9887889 1.9887889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24444 265 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141602 -6.5141602 -6.5141342 -6.5141342 -6.5119923 -6.5119923 -6.5116693 -6.5116693 -6.5045662 -6.5045662 -6.5045153 -6.5045153 -5.7618832 -5.7618832 -3.3042828 -3.3042828 -3.2771774 -3.2771774 -3.2564615 -3.2564615 -1.5131414 -1.5131414 -1.5101366 -1.5101366 -1.5064425 -1.5064425 -1.5058506 -1.5058506 -1.5036593 -1.5036593 -1.5029990 -1.5029990 -1.5020796 -1.5020796 -1.5014723 -1.5014723 -1.4989587 -1.4989587 -1.4967843 -1.4967843 -0.2013403 -0.2013403 -0.0026014 -0.0026014 0.2665816 0.2665816 0.3844928 0.3844928 0.4332717 0.4332717 0.4459111 0.4459111 0.4998117 0.4998117 0.5150112 0.5150112 0.5587965 0.5587965 0.6468561 0.6468561 0.7518104 0.7518104 0.8085026 0.8085026 0.8302842 0.8302842 1.0253653 1.0253653 1.1502588 1.1502588 1.2429400 1.2429400 1.3591692 1.3591692 1.3949005 1.3949005 1.4537433 1.4537433 1.5587992 1.5587992 1.6188118 1.6188118 1.7130072 1.7130072 1.7671903 1.7671903 1.8377950 1.8377950 1.8558251 1.8558251 1.8899554 1.8899554 1.9223091 1.9223091 1.9821733 1.9821733 1.9941924 1.9941924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.26667 266 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141626 -6.5141441 -6.5141441 -6.5119946 -6.5119946 -6.5116695 -6.5116695 -6.5045681 -6.5045681 -6.5045151 -6.5045151 -5.7618784 -5.7618784 -3.3043673 -3.3043673 -3.2771698 -3.2771698 -3.2564552 -3.2564552 -1.5127081 -1.5127081 -1.5103845 -1.5103845 -1.5065881 -1.5065881 -1.5052212 -1.5052212 -1.5038516 -1.5038516 -1.5031954 -1.5031954 -1.5020606 -1.5020606 -1.5012625 -1.5012625 -1.4989510 -1.4989510 -1.4967741 -1.4967741 -0.1899002 -0.1899002 0.0050897 0.0050897 0.2754348 0.2754348 0.3714053 0.3714053 0.4317911 0.4317911 0.4423262 0.4423262 0.4953071 0.4953071 0.5120574 0.5120574 0.5581534 0.5581534 0.6444287 0.6444287 0.7299701 0.7299701 0.8098959 0.8098959 0.8360184 0.8360184 1.0069857 1.0069857 1.1271337 1.1271337 1.2338066 1.2338066 1.3399524 1.3399524 1.4008087 1.4008087 1.4315984 1.4315984 1.5682883 1.5682883 1.6651515 1.6651515 1.7064842 1.7064842 1.7729759 1.7729759 1.8423829 1.8423829 1.8657880 1.8657880 1.9105324 1.9105324 1.9154602 1.9154602 1.9891694 1.9891694 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= 0.00000 0.50000 0.28889 267 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141784 -6.5141563 -6.5141563 -6.5119940 -6.5119940 -6.5116685 -6.5116685 -6.5045664 -6.5045664 -6.5045149 -6.5045149 -5.7618735 -5.7618735 -3.3044508 -3.3044508 -3.2771613 -3.2771613 -3.2564479 -3.2564479 -1.5123840 -1.5123840 -1.5105953 -1.5105953 -1.5067730 -1.5067730 -1.5046392 -1.5046392 -1.5040432 -1.5040432 -1.5034513 -1.5034513 -1.5019865 -1.5019865 -1.5010695 -1.5010695 -1.4989147 -1.4989147 -1.4967464 -1.4967464 -0.1776325 -0.1776325 0.0128484 0.0128484 0.2833218 0.2833218 0.3543098 0.3543098 0.4332895 0.4332895 0.4402117 0.4402117 0.4910618 0.4910618 0.5079814 0.5079814 0.5571608 0.5571608 0.6433457 0.6433457 0.7109398 0.7109398 0.8091488 0.8091488 0.8428815 0.8428815 0.9929567 0.9929567 1.1043251 1.1043251 1.2222753 1.2222753 1.3201189 1.3201189 1.4060652 1.4060652 1.4154978 1.4154978 1.5787577 1.5787577 1.6961964 1.6961964 1.7118970 1.7118970 1.7702874 1.7702874 1.8411320 1.8411320 1.8734899 1.8734899 1.9091558 1.9091558 1.9441754 1.9441754 1.9937675 1.9937675 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 94 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31111 268 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141873 -6.5141673 -6.5141673 -6.5119934 -6.5119934 -6.5116691 -6.5116691 -6.5045672 -6.5045672 -6.5045135 -6.5045135 -5.7618691 -5.7618691 -3.3045320 -3.3045320 -3.2771540 -3.2771540 -3.2564413 -3.2564413 -1.5120685 -1.5120685 -1.5107951 -1.5107951 -1.5069973 -1.5069973 -1.5042759 -1.5042759 -1.5039894 -1.5039894 -1.5036531 -1.5036531 -1.5019437 -1.5019437 -1.5008441 -1.5008441 -1.4988850 -1.4988850 -1.4967451 -1.4967451 -0.1646126 -0.1646126 0.0203976 0.0203976 0.2875066 0.2875066 0.3394495 0.3394495 0.4315170 0.4315170 0.4426672 0.4426672 0.4865018 0.4865018 0.5032380 0.5032380 0.5559732 0.5559732 0.6430919 0.6430919 0.6954568 0.6954568 0.8050786 0.8050786 0.8510021 0.8510021 0.9837555 0.9837555 1.0830360 1.0830360 1.2073228 1.2073228 1.3000257 1.3000257 1.3981746 1.3981746 1.4190738 1.4190738 1.5898534 1.5898534 1.6828198 1.6828198 1.7519383 1.7519383 1.7647156 1.7647156 1.8390517 1.8390517 1.8868299 1.8868299 1.9101305 1.9101305 1.9653824 1.9653824 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= 0.00000 0.50000 0.33333 269 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141927 -6.5141927 -6.5141739 -6.5141739 -6.5119928 -6.5119928 -6.5116664 -6.5116664 -6.5045634 -6.5045634 -6.5045111 -6.5045111 -5.7618647 -5.7618647 -3.3046079 -3.3046079 -3.2771468 -3.2771468 -3.2564344 -3.2564344 -1.5117829 -1.5117829 -1.5109790 -1.5109790 -1.5071197 -1.5071197 -1.5044103 -1.5044103 -1.5037903 -1.5037903 -1.5034375 -1.5034375 -1.5018605 -1.5018605 -1.5005731 -1.5005731 -1.4988517 -1.4988517 -1.4967097 -1.4967097 -0.1509453 -0.1509453 0.0273674 0.0273674 0.2827762 0.2827762 0.3339027 0.3339027 0.4270899 0.4270899 0.4473206 0.4473206 0.4808379 0.4808379 0.4989772 0.4989772 0.5548148 0.5548148 0.6432766 0.6432766 0.6836145 0.6836145 0.7976826 0.7976826 0.8602861 0.8602861 0.9789147 0.9789147 1.0644302 1.0644302 1.1894129 1.1894129 1.2788923 1.2788923 1.3917908 1.3917908 1.4282354 1.4282354 1.6012750 1.6012750 1.6666967 1.6666967 1.7437484 1.7437484 1.7979511 1.7979511 1.8384119 1.8384119 1.9013186 1.9013186 1.9204037 1.9204037 1.9734780 1.9734780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35556 270 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141961 -6.5141961 -6.5141776 -6.5141776 -6.5119889 -6.5119889 -6.5116607 -6.5116607 -6.5045627 -6.5045627 -6.5045012 -6.5045012 -5.7618605 -5.7618605 -3.3046776 -3.3046776 -3.2771397 -3.2771397 -3.2564283 -3.2564283 -1.5114759 -1.5114759 -1.5111108 -1.5111108 -1.5072184 -1.5072184 -1.5045436 -1.5045436 -1.5039174 -1.5039174 -1.5028495 -1.5028495 -1.5017993 -1.5017993 -1.5002107 -1.5002107 -1.4988132 -1.4988132 -1.4966564 -1.4966564 -0.1367785 -0.1367785 0.0332885 0.0332885 0.2696651 0.2696651 0.3381625 0.3381625 0.4214232 0.4214232 0.4515769 0.4515769 0.4738637 0.4738637 0.4962083 0.4962083 0.5539228 0.5539228 0.6436424 0.6436424 0.6750915 0.6750915 0.7877845 0.7877845 0.8704972 0.8704972 0.9767468 0.9767468 1.0500498 1.0500498 1.1697622 1.1697622 1.2564485 1.2564485 1.3906093 1.3906093 1.4384785 1.4384785 1.6125868 1.6125868 1.6487033 1.6487033 1.7281182 1.7281182 1.8271811 1.8271811 1.8400164 1.8400164 1.9112885 1.9112885 1.9449128 1.9449128 1.9790144 1.9790144 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37778 271 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142020 -6.5142020 -6.5141864 -6.5141864 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045618 -6.5045618 -6.5044968 -6.5044968 -5.7618570 -5.7618570 -3.3047409 -3.3047409 -3.2771326 -3.2771326 -3.2564229 -3.2564229 -1.5112984 -1.5112984 -1.5112171 -1.5112171 -1.5073394 -1.5073394 -1.5046826 -1.5046826 -1.5040534 -1.5040534 -1.5023695 -1.5023695 -1.5017267 -1.5017267 -1.4999443 -1.4999443 -1.4987132 -1.4987132 -1.4966328 -1.4966328 -0.1223307 -0.1223307 0.0376098 0.0376098 0.2544659 0.2544659 0.3465685 0.3465685 0.4147750 0.4147750 0.4541855 0.4541855 0.4668709 0.4668709 0.4949115 0.4949115 0.5535133 0.5535133 0.6440088 0.6440088 0.6692888 0.6692888 0.7766045 0.7766045 0.8813377 0.8813377 0.9745863 0.9745863 1.0419677 1.0419677 1.1496425 1.1496425 1.2330943 1.2330943 1.3933397 1.3933397 1.4495575 1.4495575 1.6225722 1.6225722 1.6302044 1.6302044 1.7130330 1.7130330 1.8318998 1.8318998 1.8568239 1.8568239 1.9203276 1.9203276 1.9681004 1.9681004 1.9965037 1.9965037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40000 272 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5142030 -6.5141927 -6.5141927 -6.5119846 -6.5119846 -6.5116577 -6.5116577 -6.5045619 -6.5045619 -6.5044948 -6.5044948 -5.7618539 -5.7618539 -3.3047951 -3.3047951 -3.2771275 -3.2771275 -3.2564183 -3.2564183 -1.5113952 -1.5113952 -1.5110423 -1.5110423 -1.5074386 -1.5074386 -1.5048102 -1.5048102 -1.5041681 -1.5041681 -1.5020069 -1.5020069 -1.5016513 -1.5016513 -1.4997044 -1.4997044 -1.4986845 -1.4986845 -1.4966230 -1.4966230 -0.1079264 -0.1079264 0.0398010 0.0398010 0.2407240 0.2407240 0.3557753 0.3557753 0.4077425 0.4077425 0.4529802 0.4529802 0.4627755 0.4627755 0.4945086 0.4945086 0.5537281 0.5537281 0.6442841 0.6442841 0.6655504 0.6655504 0.7653481 0.7653481 0.8924200 0.8924200 0.9703404 0.9703404 1.0416219 1.0416219 1.1302086 1.1302086 1.2094174 1.2094174 1.3984327 1.3984327 1.4614111 1.4614111 1.6092852 1.6092852 1.6326805 1.6326805 1.7005244 1.7005244 1.8277060 1.8277060 1.8750065 1.8750065 1.9299455 1.9299455 1.9774925 1.9774925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42222 273 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5142017 -6.5141966 -6.5141966 -6.5119787 -6.5119787 -6.5116524 -6.5116524 -6.5045604 -6.5045604 -6.5044870 -6.5044870 -5.7618512 -5.7618512 -3.3048395 -3.3048395 -3.2771223 -3.2771223 -3.2564126 -3.2564126 -1.5114442 -1.5114442 -1.5109011 -1.5109011 -1.5074282 -1.5074282 -1.5049047 -1.5049047 -1.5041901 -1.5041901 -1.5018206 -1.5018206 -1.5014162 -1.5014162 -1.4994811 -1.4994811 -1.4985692 -1.4985692 -1.4965859 -1.4965859 -0.0940716 -0.0940716 0.0395825 0.0395825 0.2298812 0.2298812 0.3637306 0.3637306 0.4018606 0.4018606 0.4478283 0.4478283 0.4622773 0.4622773 0.4944387 0.4944387 0.5545659 0.5545659 0.6444591 0.6444591 0.6632665 0.6632665 0.7550472 0.7550472 0.9031820 0.9031820 0.9644017 0.9644017 1.0479789 1.0479789 1.1126800 1.1126800 1.1859507 1.1859507 1.4045812 1.4045812 1.4740697 1.4740697 1.5897189 1.5897189 1.6379879 1.6379879 1.6927492 1.6927492 1.8214458 1.8214458 1.8902901 1.8902901 1.9399784 1.9399784 1.9846926 1.9846926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44444 274 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142177 -6.5142177 -6.5142057 -6.5142057 -6.5119868 -6.5119868 -6.5116543 -6.5116543 -6.5045650 -6.5045650 -6.5044873 -6.5044873 -5.7618493 -5.7618493 -3.3048753 -3.3048753 -3.2771198 -3.2771198 -3.2564102 -3.2564102 -1.5117221 -1.5117221 -1.5108124 -1.5108124 -1.5075538 -1.5075538 -1.5050783 -1.5050783 -1.5043020 -1.5043020 -1.5018504 -1.5018504 -1.5012866 -1.5012866 -1.4993740 -1.4993740 -1.4985765 -1.4985765 -1.4966149 -1.4966149 -0.0815693 -0.0815693 0.0372533 0.0372533 0.2223549 0.2223549 0.3681585 0.3681585 0.3996595 0.3996595 0.4419327 0.4419327 0.4624421 0.4624421 0.4943041 0.4943041 0.5557967 0.5557967 0.6445515 0.6445515 0.6619299 0.6619299 0.7465113 0.7465113 0.9127699 0.9127699 0.9586384 0.9586384 1.0580131 1.0580131 1.0989415 1.0989415 1.1630984 1.1630984 1.4105681 1.4105681 1.4875571 1.4875571 1.5704341 1.5704341 1.6387168 1.6387168 1.6906819 1.6906819 1.8144458 1.8144458 1.9031359 1.9031359 1.9495389 1.9495389 1.9897739 1.9897739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46667 275 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142205 -6.5142083 -6.5142083 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045651 -6.5045651 -6.5044863 -6.5044863 -5.7618480 -5.7618480 -3.3048987 -3.3048987 -3.2771176 -3.2771176 -3.2564082 -3.2564082 -1.5117805 -1.5117805 -1.5107482 -1.5107482 -1.5075934 -1.5075934 -1.5051347 -1.5051347 -1.5043504 -1.5043504 -1.5018236 -1.5018236 -1.5011359 -1.5011359 -1.4992886 -1.4992886 -1.4985555 -1.4985555 -1.4966125 -1.4966125 -0.0716613 -0.0716613 0.0339532 0.0339532 0.2178873 0.2178873 0.3684462 0.3684462 0.4019616 0.4019616 0.4364961 0.4364961 0.4625347 0.4625347 0.4940925 0.4940925 0.5570130 0.5570130 0.6446023 0.6446023 0.6612162 0.6612162 0.7404270 0.7404270 0.9200288 0.9200288 0.9545567 0.9545567 1.0663587 1.0663587 1.0938954 1.0938954 1.1413262 1.1413262 1.4153397 1.4153397 1.5019741 1.5019741 1.5519168 1.5519168 1.6366310 1.6366310 1.6925588 1.6925588 1.8083614 1.8083614 1.9132180 1.9132180 1.9583629 1.9583629 1.9866129 1.9866129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48889 276 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116521 -6.5116521 -6.5045668 -6.5045668 -6.5044864 -6.5044864 -5.7618472 -5.7618472 -3.3049108 -3.3049108 -3.2771163 -3.2771163 -3.2564077 -3.2564077 -1.5118416 -1.5118416 -1.5107296 -1.5107296 -1.5075332 -1.5075332 -1.5051905 -1.5051905 -1.5044185 -1.5044185 -1.5018623 -1.5018623 -1.5010599 -1.5010599 -1.4992482 -1.4992482 -1.4985216 -1.4985216 -1.4966167 -1.4966167 -0.0660071 -0.0660071 0.0315097 0.0315097 0.2158852 0.2158852 0.3674389 0.3674389 0.4051946 0.4051946 0.4327367 0.4327367 0.4625403 0.4625403 0.4939233 0.4939233 0.5577643 0.5577643 0.6446251 0.6446251 0.6609120 0.6609120 0.7372598 0.7372598 0.9238677 0.9238677 0.9526676 0.9526676 1.0674909 1.0674909 1.1030096 1.1030096 1.1214300 1.1214300 1.4179887 1.4179887 1.5171968 1.5171968 1.5345355 1.5345355 1.6347319 1.6347319 1.6945859 1.6945859 1.8047524 1.8047524 1.9190488 1.9190488 1.9657281 1.9657281 1.9796132 1.9796132 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)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.00000 277 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141002 -6.5140602 -6.5140522 -6.5119989 -6.5119856 -6.5116754 -6.5116742 -6.5045904 -6.5045871 -6.5045668 -6.5044659 -5.7619189 -5.7619134 -3.3037025 -3.3036944 -3.2772351 -3.2772287 -3.2565126 -3.2565120 -1.5164546 -1.5157985 -1.5104446 -1.5101247 -1.5091737 -1.5076539 -1.5056825 -1.5047193 -1.5035136 -1.5030555 -1.5029470 -1.5022019 -1.5021192 -1.5020801 -1.5011870 -1.5010105 -1.4997722 -1.4981536 -1.4978210 -1.4964408 -0.3230761 -0.1259459 -0.1027334 -0.0708918 0.1715472 0.2498603 0.3290760 0.3882769 0.4093887 0.4566581 0.4961347 0.4961943 0.5145210 0.5174186 0.5258573 0.5426809 0.5559170 0.5597254 0.6976982 0.7510932 0.8762622 0.9125481 0.9157099 0.9521812 1.0239875 1.0267127 1.0476831 1.1274485 1.1730816 1.2802546 1.2833589 1.3145847 1.3369894 1.3370468 1.3809526 1.3821921 1.4050586 1.4114865 1.4586778 1.4920263 1.5183921 1.5471700 1.5494168 1.5684105 1.5846834 1.6173900 1.6175198 1.6374036 1.6953327 1.9397183 1.9632466 1.9778121 1.9962174 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)) : 0.170 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= 0.04167 0.00000 0.02222 278 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140952 -6.5140525 -6.5140509 -6.5119979 -6.5119854 -6.5116750 -6.5116732 -6.5045890 -6.5045868 -6.5045666 -6.5044641 -5.7619186 -5.7619130 -3.3037083 -3.3036985 -3.2772345 -3.2772281 -3.2565118 -3.2565115 -1.5164119 -1.5157309 -1.5102387 -1.5100737 -1.5091597 -1.5076693 -1.5056741 -1.5047207 -1.5034954 -1.5030380 -1.5029216 -1.5021215 -1.5021027 -1.5020688 -1.5011822 -1.5010222 -1.4997661 -1.4981466 -1.4978153 -1.4964368 -0.3225432 -0.1254975 -0.1022685 -0.0704522 0.1721207 0.2503198 0.3292937 0.3884594 0.4097786 0.4568402 0.4960888 0.4962076 0.5143983 0.5172269 0.5258545 0.5421433 0.5557791 0.5596590 0.6975908 0.7468833 0.8760734 0.9114854 0.9153859 0.9493537 1.0152117 1.0297542 1.0401489 1.1335367 1.1720380 1.2863111 1.2870507 1.3165083 1.3305597 1.3400762 1.3815378 1.3820001 1.4057286 1.4120552 1.4572903 1.4906207 1.5025627 1.5454420 1.5474550 1.5681682 1.5861662 1.6207929 1.6268709 1.6546095 1.7047336 1.9147985 1.9658706 1.9861794 1.9989377 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.04444 279 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5141006 -6.5140560 -6.5140557 -6.5119981 -6.5119866 -6.5116756 -6.5116739 -6.5045885 -6.5045860 -6.5045668 -6.5044652 -5.7619176 -5.7619121 -3.3037260 -3.3037162 -3.2772329 -3.2772265 -3.2565104 -3.2565100 -1.5163059 -1.5156667 -1.5101141 -1.5099575 -1.5092153 -1.5077513 -1.5057763 -1.5047826 -1.5034534 -1.5030416 -1.5029020 -1.5021693 -1.5021241 -1.5021129 -1.5012245 -1.5010919 -1.4997560 -1.4981528 -1.4978011 -1.4964335 -0.3209452 -0.1241550 -0.1008752 -0.0691351 0.1738389 0.2516954 0.3299363 0.3889984 0.4109420 0.4573811 0.4957499 0.4964171 0.5140483 0.5165965 0.5258392 0.5403413 0.5553981 0.5594377 0.6971503 0.7353940 0.8752914 0.9048229 0.9163891 0.9431278 0.9975869 1.0200637 1.0323679 1.1508424 1.1679516 1.2896108 1.3047551 1.3122996 1.3284168 1.3458265 1.3811636 1.3827856 1.4078567 1.4144056 1.4496351 1.4751842 1.4973128 1.5282695 1.5328189 1.5683866 1.6010810 1.6402079 1.6532454 1.6853059 1.7251273 1.8833728 1.9430231 1.9968225 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= 0.04167 0.00000 0.06667 280 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141180 -6.5141005 -6.5140579 -6.5140553 -6.5119964 -6.5119847 -6.5116729 -6.5116714 -6.5045845 -6.5045844 -6.5045634 -6.5044656 -5.7619158 -5.7619103 -3.3037537 -3.3037449 -3.2772295 -3.2772237 -3.2565073 -3.2565070 -1.5161631 -1.5154514 -1.5098817 -1.5097397 -1.5092763 -1.5077880 -1.5058303 -1.5047938 -1.5033729 -1.5030124 -1.5028303 -1.5022344 -1.5021198 -1.5020932 -1.5012937 -1.5011174 -1.4997211 -1.4981355 -1.4977538 -1.4964270 -0.3182833 -0.1219267 -0.0985554 -0.0669439 0.1766973 0.2539790 0.3309763 0.3898727 0.4128640 0.4582742 0.4951291 0.4967795 0.5135279 0.5155834 0.5258088 0.5367663 0.5548910 0.5590107 0.6956855 0.7198434 0.8731460 0.8898466 0.9188331 0.9379760 0.9750935 0.9921967 1.0353237 1.1591055 1.1770901 1.2807817 1.3068781 1.3263773 1.3289209 1.3541853 1.3788150 1.3852204 1.4115176 1.4199773 1.4488357 1.4507813 1.5011534 1.5030062 1.5251407 1.5685563 1.6243674 1.6721379 1.6872033 1.7180407 1.7434536 1.8592090 1.9187053 1.9849433 1.9972404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.08889 281 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141046 -6.5140634 -6.5140595 -6.5119957 -6.5119838 -6.5116719 -6.5116685 -6.5045824 -6.5045804 -6.5045615 -6.5044664 -5.7619135 -5.7619081 -3.3037933 -3.3037845 -3.2772256 -3.2772198 -3.2565038 -3.2565029 -1.5159294 -1.5152371 -1.5095840 -1.5094656 -1.5093568 -1.5078938 -1.5059075 -1.5048727 -1.5032698 -1.5029800 -1.5027492 -1.5023233 -1.5021747 -1.5021151 -1.5013793 -1.5011824 -1.4996720 -1.4981129 -1.4977184 -1.4964172 -0.3145601 -0.1188274 -0.0953152 -0.0638864 0.1806874 0.2571547 0.3323642 0.3910437 0.4155081 0.4595021 0.4940871 0.4972736 0.5128670 0.5142145 0.5257262 0.5306088 0.5543906 0.5582289 0.6895257 0.7068973 0.8676744 0.8678875 0.9221964 0.9352395 0.9523974 0.9603796 1.0390302 1.1443039 1.2096177 1.2645420 1.3027396 1.3210366 1.3398530 1.3574821 1.3736223 1.3907905 1.4134707 1.4297722 1.4435190 1.4645615 1.4779175 1.4958163 1.5352923 1.5685269 1.6544453 1.7085366 1.7195519 1.7483801 1.7490332 1.8515602 1.8993577 1.9637023 1.9801651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.11111 282 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141298 -6.5141119 -6.5140699 -6.5140695 -6.5119949 -6.5119858 -6.5116745 -6.5116735 -6.5045824 -6.5045805 -6.5045604 -6.5044667 -5.7619107 -5.7619054 -3.3038431 -3.3038349 -3.2772207 -3.2772156 -3.2564997 -3.2564986 -1.5157033 -1.5150212 -1.5095281 -1.5092263 -1.5091136 -1.5080645 -1.5060551 -1.5050600 -1.5031929 -1.5029955 -1.5027245 -1.5024285 -1.5023122 -1.5021281 -1.5015161 -1.5012984 -1.4996526 -1.4981393 -1.4976970 -1.4963610 -0.3097794 -0.1148795 -0.0911626 -0.0599733 0.1857974 0.2611985 0.3340306 0.3924583 0.4188264 0.4610472 0.4925045 0.4978864 0.5118876 0.5125421 0.5211514 0.5255651 0.5539756 0.5569228 0.6753851 0.7026256 0.8413271 0.8566796 0.9233503 0.9286567 0.9343763 0.9349524 1.0435461 1.1236129 1.2452613 1.2483005 1.2869119 1.3198020 1.3334624 1.3492060 1.3647601 1.3971280 1.4134730 1.4412175 1.4563972 1.4653318 1.4908687 1.5026376 1.5507052 1.5682367 1.6902002 1.7183920 1.7380405 1.7675989 1.7762284 1.8577558 1.8930288 1.9369057 1.9656237 1.9841492 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.00000 0.13333 283 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141181 -6.5140775 -6.5140771 -6.5119942 -6.5119853 -6.5116736 -6.5116728 -6.5045794 -6.5045781 -6.5045591 -6.5044682 -5.7619073 -5.7619021 -3.3039017 -3.3038940 -3.2772151 -3.2772101 -3.2564946 -3.2564938 -1.5153709 -1.5147170 -1.5096715 -1.5087850 -1.5086809 -1.5082277 -1.5061720 -1.5052045 -1.5030877 -1.5029308 -1.5026624 -1.5025029 -1.5024500 -1.5021386 -1.5016245 -1.5014509 -1.4996117 -1.4981266 -1.4976552 -1.4963534 -0.3039463 -0.1101139 -0.0861082 -0.0552185 0.1920107 0.2660766 0.3358874 0.3940493 0.4227460 0.4628897 0.4902368 0.4985620 0.5049713 0.5106573 0.5133191 0.5252750 0.5536633 0.5548332 0.6608115 0.7016653 0.8132244 0.8380194 0.8915183 0.9237797 0.9308308 0.9342193 1.0488246 1.0984905 1.2303829 1.2690606 1.2762482 1.3160417 1.3200108 1.3371203 1.3537686 1.4027430 1.4175033 1.4457973 1.4481391 1.4991514 1.5156004 1.5284655 1.5675523 1.5730800 1.6921624 1.7300065 1.7424601 1.7962476 1.8128684 1.8614044 1.8961342 1.9174353 1.9577386 1.9620437 1.9848230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.15556 284 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141408 -6.5141308 -6.5140887 -6.5140840 -6.5119916 -6.5119848 -6.5116722 -6.5116697 -6.5045764 -6.5045746 -6.5045558 -6.5044667 -5.7619034 -5.7618984 -3.3039685 -3.3039602 -3.2772070 -3.2772037 -3.2564888 -3.2564875 -1.5150024 -1.5144068 -1.5098367 -1.5084491 -1.5082838 -1.5082095 -1.5063195 -1.5053620 -1.5030071 -1.5028220 -1.5027300 -1.5026250 -1.5024118 -1.5021282 -1.5017337 -1.5015831 -1.4995624 -1.4981091 -1.4975516 -1.4963069 -0.2970676 -0.1045736 -0.0801660 -0.0496420 0.1993076 0.2717365 0.3378245 0.3957283 0.4271552 0.4650168 0.4864234 0.4875265 0.4991719 0.5087109 0.5123428 0.5248244 0.5515967 0.5534261 0.6494498 0.7014834 0.7850715 0.8142871 0.8578218 0.9189629 0.9312418 0.9374339 1.0547613 1.0709209 1.2087349 1.2549209 1.2755825 1.3030520 1.3103011 1.3351390 1.3620880 1.4085056 1.4238392 1.4414937 1.4528928 1.5318136 1.5397637 1.5656724 1.5665338 1.6052554 1.6619936 1.7289556 1.7722568 1.8088416 1.8559505 1.8601113 1.8706098 1.9387531 1.9405217 1.9587580 1.9628015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.00000 0.17778 285 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141436 -6.5141376 -6.5140986 -6.5140907 -6.5119916 -6.5119850 -6.5116695 -6.5116686 -6.5045729 -6.5045723 -6.5045536 -6.5044684 -5.7618991 -5.7618944 -3.3040407 -3.3040338 -3.2772002 -3.2771965 -3.2564825 -3.2564814 -1.5145100 -1.5140957 -1.5100248 -1.5086928 -1.5076680 -1.5076407 -1.5064374 -1.5055088 -1.5029835 -1.5028791 -1.5028208 -1.5025835 -1.5023863 -1.5020890 -1.5018128 -1.5017571 -1.4995053 -1.4980970 -1.4974972 -1.4963037 -0.2891524 -0.0983175 -0.0733568 -0.0432710 0.2076619 0.2780953 0.3397115 0.3973799 0.4318832 0.4642143 0.4674237 0.4832334 0.4994011 0.5069906 0.5119881 0.5240768 0.5467721 0.5532259 0.6417661 0.7016041 0.7582230 0.7889603 0.8251607 0.9168824 0.9289564 0.9421089 1.0427270 1.0612132 1.1852468 1.2419867 1.2527621 1.2827976 1.2977730 1.3400941 1.3972854 1.4148116 1.4322754 1.4420163 1.4579748 1.5435484 1.5604356 1.5859052 1.6027242 1.6327052 1.6435892 1.7135885 1.7979390 1.8136483 1.8393155 1.8534844 1.9034664 1.9332230 1.9355943 1.9478371 1.9796074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.20000 286 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141368 -6.5141087 -6.5141050 -6.5119904 -6.5119843 -6.5116683 -6.5116668 -6.5045687 -6.5045683 -6.5045517 -6.5044703 -5.7618946 -5.7618901 -3.3041186 -3.3041120 -3.2771927 -3.2771891 -3.2564755 -3.2564749 -1.5140009 -1.5137146 -1.5101963 -1.5089387 -1.5071376 -1.5070667 -1.5065911 -1.5056754 -1.5030874 -1.5030573 -1.5028278 -1.5024301 -1.5023929 -1.5019734 -1.5019350 -1.5018022 -1.4994449 -1.4980860 -1.4974335 -1.4962999 -0.2802124 -0.0914251 -0.0657061 -0.0361409 0.2170412 0.2850110 0.3414000 0.3988200 0.4366511 0.4392057 0.4701358 0.4782803 0.4987243 0.5059315 0.5116431 0.5228654 0.5399502 0.5530316 0.6371986 0.7019093 0.7338682 0.7644117 0.7941739 0.9154124 0.9243068 0.9462166 1.0155419 1.0680160 1.1625545 1.2264284 1.2274453 1.2600658 1.2899877 1.3467250 1.4217638 1.4285209 1.4448552 1.4535665 1.4639879 1.5532310 1.5533393 1.6064030 1.6246754 1.6300034 1.6821869 1.7158697 1.7778729 1.8030240 1.8349672 1.8599776 1.9120981 1.9171700 1.9484468 1.9504848 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.22222 287 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141384 -6.5141193 -6.5141163 -6.5119864 -6.5119811 -6.5116663 -6.5116647 -6.5045639 -6.5045618 -6.5045490 -6.5044724 -5.7618899 -5.7618855 -3.3042005 -3.3041934 -3.2771844 -3.2771813 -3.2564682 -3.2564676 -1.5135460 -1.5133293 -1.5103295 -1.5091438 -1.5068001 -1.5065471 -1.5064142 -1.5058514 -1.5032444 -1.5032315 -1.5027848 -1.5024879 -1.5023405 -1.5019581 -1.5018905 -1.5016578 -1.4993785 -1.4980728 -1.4973372 -1.4962777 -0.2702631 -0.0840042 -0.0572478 -0.0282982 0.2274042 0.2922046 0.3427246 0.3993449 0.4137848 0.4409913 0.4722856 0.4732243 0.4969515 0.5055584 0.5110728 0.5205170 0.5313707 0.5528162 0.6349543 0.7023622 0.7129903 0.7421645 0.7654697 0.9131727 0.9159882 0.9487867 0.9911136 1.0750144 1.1423910 1.1983273 1.2119843 1.2407770 1.2872706 1.3540712 1.4292832 1.4398948 1.4500896 1.4709614 1.4936889 1.5394191 1.5619834 1.5918644 1.6180717 1.6661039 1.7183994 1.7465590 1.7618049 1.7763699 1.8113378 1.8758760 1.8933154 1.9171877 1.9357499 1.9946082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.24444 288 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141697 -6.5141528 -6.5141308 -6.5141277 -6.5119863 -6.5119806 -6.5116696 -6.5116666 -6.5045637 -6.5045610 -6.5045468 -6.5044773 -5.7618850 -5.7618810 -3.3042848 -3.3042789 -3.2771772 -3.2771746 -3.2564611 -3.2564606 -1.5132203 -1.5130176 -1.5104881 -1.5093740 -1.5069819 -1.5060953 -1.5059055 -1.5058471 -1.5034391 -1.5034079 -1.5027788 -1.5027719 -1.5025139 -1.5019955 -1.5017953 -1.5014881 -1.4993452 -1.4981275 -1.4972686 -1.4962734 -0.2593241 -0.0762031 -0.0480272 -0.0198061 0.2386951 0.2990158 0.3435037 0.3860499 0.4022791 0.4440745 0.4652489 0.4768033 0.4944032 0.5049940 0.5100728 0.5141173 0.5242891 0.5525487 0.6343380 0.6961926 0.7029364 0.7233029 0.7396911 0.9026751 0.9091660 0.9484570 0.9712919 1.0821017 1.1259151 1.1689709 1.1979192 1.2270893 1.2881135 1.3616659 1.4371779 1.4477193 1.4544786 1.4787634 1.5071270 1.5455690 1.5694802 1.5902521 1.5996183 1.6787680 1.7244713 1.7663749 1.7776536 1.7892611 1.7893204 1.8633364 1.8694267 1.9131680 1.9522568 1.9893262 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.26667 289 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141787 -6.5141611 -6.5141427 -6.5141290 -6.5119853 -6.5119799 -6.5116684 -6.5116651 -6.5045596 -6.5045574 -6.5045430 -6.5044795 -5.7618801 -5.7618764 -3.3043696 -3.3043634 -3.2771692 -3.2771666 -3.2564537 -3.2564535 -1.5128440 -1.5126880 -1.5106300 -1.5096082 -1.5071395 -1.5062800 -1.5053055 -1.5051120 -1.5036154 -1.5035818 -1.5029425 -1.5027874 -1.5026036 -1.5019985 -1.5015428 -1.5012456 -1.4992708 -1.4981299 -1.4971929 -1.4962698 -0.2474208 -0.0682229 -0.0381028 -0.0107435 0.2508331 0.3035674 0.3435630 0.3644571 0.4014646 0.4443760 0.4573952 0.4809424 0.4912082 0.4999268 0.5067883 0.5085304 0.5207174 0.5522214 0.6348758 0.6834969 0.7035033 0.7087612 0.7175720 0.8844750 0.9027068 0.9428620 0.9575679 1.0891534 1.1138844 1.1393927 1.1872780 1.2194494 1.2913437 1.3690505 1.4451574 1.4515755 1.4561195 1.4873688 1.4908919 1.5609518 1.5683427 1.5880311 1.6167262 1.6645815 1.6980496 1.7598937 1.7985554 1.8038482 1.8258870 1.8490115 1.8706494 1.8879104 1.9684669 1.9747325 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.28889 290 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141879 -6.5141639 -6.5141531 -6.5141493 -6.5119852 -6.5119839 -6.5116654 -6.5116650 -6.5045577 -6.5045528 -6.5045414 -6.5044826 -5.7618752 -5.7618718 -3.3044512 -3.3044471 -3.2771614 -3.2771589 -3.2564463 -3.2564444 -1.5124863 -1.5124085 -1.5107713 -1.5098840 -1.5072800 -1.5064824 -1.5047302 -1.5045904 -1.5037768 -1.5037162 -1.5030481 -1.5029703 -1.5026069 -1.5019604 -1.5012769 -1.5010083 -1.4991829 -1.4981244 -1.4971987 -1.4962707 -0.2345858 -0.0603405 -0.0275541 -0.0012193 0.2636381 0.3009492 0.3427146 0.3514282 0.3994461 0.4392645 0.4493821 0.4843707 0.4868656 0.4912454 0.5048051 0.5064325 0.5177558 0.5518106 0.6361709 0.6743058 0.6979649 0.6998948 0.7050891 0.8633094 0.8934656 0.9316905 0.9481254 1.0940837 1.1066119 1.1126557 1.1813172 1.2175150 1.2962966 1.3754074 1.4350064 1.4526598 1.4634526 1.4846663 1.4965232 1.5526659 1.5611883 1.5929753 1.6410486 1.6624977 1.6691382 1.7398682 1.7871298 1.8158586 1.8558912 1.8621941 1.8669960 1.9061271 1.9502506 1.9775274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.31111 291 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141721 -6.5141706 -6.5141635 -6.5119884 -6.5119858 -6.5116645 -6.5116625 -6.5045532 -6.5045498 -6.5045408 -6.5044839 -5.7618705 -5.7618674 -3.3045342 -3.3045280 -3.2771536 -3.2771512 -3.2564395 -3.2564389 -1.5121608 -1.5121417 -1.5108551 -1.5101459 -1.5074183 -1.5066500 -1.5042730 -1.5041831 -1.5039615 -1.5037331 -1.5033750 -1.5030925 -1.5025889 -1.5019978 -1.5009993 -1.5007126 -1.4991514 -1.4981353 -1.4970767 -1.4963002 -0.2208606 -0.0529336 -0.0164839 0.0086266 0.2758097 0.2891707 0.3407875 0.3511507 0.3947849 0.4265066 0.4424082 0.4785637 0.4861256 0.4907255 0.5033983 0.5038775 0.5145825 0.5512930 0.6379795 0.6676637 0.6873792 0.6923291 0.7063034 0.8413447 0.8815195 0.9185325 0.9379098 1.0765229 1.1039402 1.1099965 1.1804798 1.2205392 1.3026119 1.3793597 1.4095925 1.4589417 1.4702154 1.4845883 1.5059840 1.5387291 1.5597721 1.5997508 1.6173338 1.6427784 1.6994979 1.7311111 1.7669078 1.8002363 1.8364294 1.8844107 1.8972109 1.9438338 1.9444246 1.9847401 1.9864576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.33333 292 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141916 -6.5141793 -6.5141788 -6.5141700 -6.5119857 -6.5119848 -6.5116626 -6.5116603 -6.5045475 -6.5045459 -6.5045373 -6.5044865 -5.7618660 -5.7618632 -3.3046106 -3.3046039 -3.2771462 -3.2771440 -3.2564332 -3.2564318 -1.5120082 -1.5118845 -1.5107969 -1.5103146 -1.5075291 -1.5068239 -1.5042029 -1.5041365 -1.5038604 -1.5035922 -1.5032887 -1.5030156 -1.5024904 -1.5019905 -1.5007072 -1.5004254 -1.4990607 -1.4981599 -1.4969978 -1.4963036 -0.2063008 -0.0465046 -0.0050287 0.0186111 0.2681270 0.2935057 0.3376614 0.3580226 0.3868492 0.4076283 0.4376743 0.4737643 0.4824157 0.4920947 0.5010674 0.5037604 0.5115377 0.5506618 0.6400813 0.6627674 0.6802496 0.6907481 0.7080192 0.8200801 0.8673028 0.9050149 0.9254057 1.0491011 1.1054236 1.1194725 1.1845003 1.2275828 1.3100358 1.3790042 1.3822886 1.4638338 1.4709351 1.4881007 1.5154508 1.5309811 1.5585240 1.5960704 1.5986371 1.6278262 1.6923622 1.7451354 1.7595515 1.7913024 1.8114523 1.8871918 1.9017913 1.9559713 1.9680430 1.9813140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.35556 293 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141957 -6.5141857 -6.5141835 -6.5141755 -6.5119891 -6.5119869 -6.5116615 -6.5116590 -6.5045446 -6.5045440 -6.5045348 -6.5044911 -5.7618618 -5.7618594 -3.3046800 -3.3046745 -3.2771398 -3.2771376 -3.2564282 -3.2564258 -1.5119518 -1.5116969 -1.5107641 -1.5104661 -1.5076438 -1.5069915 -1.5043184 -1.5042472 -1.5038663 -1.5037309 -1.5027125 -1.5026353 -1.5024403 -1.5019530 -1.5004463 -1.5001775 -1.4989852 -1.4981931 -1.4970045 -1.4963733 -0.1909784 -0.0416928 0.0066297 0.0284946 0.2518272 0.3077031 0.3332755 0.3663039 0.3774003 0.3857657 0.4353729 0.4691951 0.4783531 0.4902170 0.4981944 0.5033101 0.5119900 0.5498917 0.6423155 0.6594308 0.6777971 0.6925933 0.7103368 0.8004490 0.8514341 0.8915946 0.9113004 1.0220681 1.1104652 1.1312580 1.1926256 1.2376668 1.3182662 1.3549909 1.3727702 1.4624888 1.4688606 1.4962897 1.5251038 1.5267129 1.5511441 1.5853581 1.5854648 1.6313545 1.6752180 1.7233552 1.7574310 1.7873713 1.8187047 1.8805947 1.8900246 1.9429243 1.9676618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.37778 294 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142032 -6.5141923 -6.5141873 -6.5141838 -6.5119886 -6.5119867 -6.5116596 -6.5116558 -6.5045416 -6.5045412 -6.5045314 -6.5044936 -5.7618579 -5.7618560 -3.3047425 -3.3047380 -3.2771338 -3.2771311 -3.2564228 -3.2564204 -1.5119794 -1.5116027 -1.5106321 -1.5105130 -1.5077390 -1.5070718 -1.5044174 -1.5043512 -1.5039930 -1.5039188 -1.5024230 -1.5023106 -1.5022164 -1.5018864 -1.5001869 -1.4999498 -1.4989022 -1.4982096 -1.4969332 -1.4963881 -0.1749882 -0.0392341 0.0182459 0.0379720 0.2382833 0.3221615 0.3276365 0.3614604 0.3630463 0.3811967 0.4348915 0.4634509 0.4739746 0.4873114 0.4954310 0.4990756 0.5167464 0.5489629 0.6445645 0.6575503 0.6789910 0.6969485 0.7135858 0.7830092 0.8346213 0.8780107 0.8973859 0.9962802 1.1184943 1.1447659 1.2039792 1.2499126 1.3264829 1.3283260 1.3615408 1.4485961 1.4759979 1.5054878 1.5170503 1.5345535 1.5358262 1.5790151 1.5885620 1.6403667 1.6575146 1.7023507 1.7428734 1.7648312 1.8376135 1.8735464 1.8850137 1.9383173 1.9533698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.40000 295 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142109 -6.5142010 -6.5141968 -6.5141860 -6.5119873 -6.5119864 -6.5116588 -6.5116546 -6.5045397 -6.5045380 -6.5045305 -6.5044980 -5.7618546 -5.7618530 -3.3047973 -3.3047929 -3.2771279 -3.2771262 -3.2564182 -3.2564165 -1.5119971 -1.5116267 -1.5105152 -1.5104933 -1.5078158 -1.5071980 -1.5045563 -1.5044869 -1.5041329 -1.5041210 -1.5023817 -1.5021564 -1.5018520 -1.5016944 -1.4999104 -1.4997327 -1.4988449 -1.4982512 -1.4968598 -1.4964021 -0.1584556 -0.0398370 0.0295027 0.0466643 0.2291223 0.3205503 0.3333814 0.3411000 0.3530623 0.3924798 0.4356069 0.4563519 0.4691768 0.4840326 0.4929007 0.4939546 0.5221223 0.5478500 0.6467394 0.6566659 0.6831572 0.7025897 0.7183150 0.7680553 0.8176136 0.8631664 0.8862648 0.9720941 1.1290564 1.1597679 1.2176496 1.2633838 1.3026450 1.3299192 1.3518490 1.4318742 1.4853822 1.4996010 1.5059187 1.5247962 1.5480338 1.5838633 1.5970604 1.6398655 1.6497297 1.6826943 1.7265920 1.7442974 1.8355939 1.8563912 1.8838138 1.9359781 1.9655792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.42222 296 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142085 -6.5142057 -6.5141893 -6.5119873 -6.5119869 -6.5116589 -6.5116542 -6.5045407 -6.5045384 -6.5045275 -6.5045022 -5.7618518 -5.7618507 -3.3048415 -3.3048393 -3.2771239 -3.2771218 -3.2564143 -3.2564139 -1.5120412 -1.5117159 -1.5104164 -1.5104061 -1.5078913 -1.5073075 -1.5046736 -1.5045994 -1.5043302 -1.5043014 -1.5023463 -1.5021295 -1.5015259 -1.5014438 -1.4997262 -1.4996020 -1.4987854 -1.4982794 -1.4967957 -1.4964416 -0.1415487 -0.0439765 0.0399926 0.0541130 0.2251109 0.3097616 0.3234533 0.3300905 0.3597383 0.4045016 0.4371634 0.4481716 0.4638641 0.4793906 0.4896278 0.4906779 0.5271363 0.5465302 0.6487411 0.6562039 0.6899035 0.7082476 0.7249372 0.7555989 0.8013624 0.8466301 0.8796851 0.9498272 1.1418089 1.1760997 1.2326256 1.2743747 1.2807575 1.3183888 1.3557402 1.4143131 1.4776403 1.4888734 1.4984373 1.5332419 1.5613957 1.5947020 1.6064530 1.6226252 1.6537866 1.6690850 1.7090582 1.7263515 1.8298133 1.8404210 1.8740313 1.9186358 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)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.44444 297 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142174 -6.5142148 -6.5142048 -6.5119891 -6.5119877 -6.5116595 -6.5116577 -6.5045416 -6.5045399 -6.5045252 -6.5045055 -5.7618498 -5.7618490 -3.3048769 -3.3048749 -3.2771207 -3.2771187 -3.2564115 -3.2564114 -1.5120943 -1.5118670 -1.5103738 -1.5103401 -1.5079576 -1.5075710 -1.5047681 -1.5046667 -1.5044780 -1.5044758 -1.5023241 -1.5021456 -1.5012919 -1.5012550 -1.4995913 -1.4995114 -1.4987112 -1.4983536 -1.4967627 -1.4964724 -0.1244943 -0.0517029 0.0492147 0.0597963 0.2264153 0.2924460 0.3142293 0.3209733 0.3739012 0.4166165 0.4389265 0.4394336 0.4582372 0.4723928 0.4871948 0.4888264 0.5315311 0.5449814 0.6505283 0.6557719 0.6987811 0.7134215 0.7323176 0.7454007 0.7876009 0.8293313 0.8778086 0.9298080 1.1565001 1.1935336 1.2472096 1.2537489 1.2902202 1.3014260 1.3652719 1.3980776 1.4580784 1.4703789 1.5115154 1.5440174 1.5752665 1.6066737 1.6080208 1.6142608 1.6410891 1.6726701 1.6909649 1.7108613 1.8238867 1.8269937 1.8664676 1.9025156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.46667 298 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142223 -6.5142208 -6.5142130 -6.5119893 -6.5119880 -6.5116599 -6.5116590 -6.5045416 -6.5045388 -6.5045223 -6.5045095 -5.7618483 -5.7618479 -3.3049003 -3.3048995 -3.2771186 -3.2771166 -3.2564099 -3.2564095 -1.5120959 -1.5119647 -1.5103121 -1.5103019 -1.5079781 -1.5077044 -1.5047962 -1.5047089 -1.5046319 -1.5045872 -1.5022909 -1.5021739 -1.5011453 -1.5011183 -1.4994832 -1.4994516 -1.4986434 -1.4984058 -1.4967092 -1.4965108 -0.1075993 -0.0626221 0.0566055 0.0631851 0.2326826 0.2740295 0.3093800 0.3134193 0.3887281 0.4283831 0.4284196 0.4424977 0.4526325 0.4636637 0.4861668 0.4873942 0.5352618 0.5431508 0.6520709 0.6551976 0.7092699 0.7184294 0.7360860 0.7370690 0.7804893 0.8123510 0.8804281 0.9124306 1.1729448 1.2117700 1.2315548 1.2558070 1.2890238 1.2981092 1.3742837 1.3861303 1.4426375 1.4537353 1.5255713 1.5519574 1.5884484 1.5949533 1.6178693 1.6191933 1.6294067 1.6734223 1.6791426 1.6985539 1.8175068 1.8180365 1.8645651 1.8883146 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.00000 0.48889 299 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142303 -6.5142256 -6.5142256 -6.5119926 -6.5119925 -6.5116659 -6.5116648 -6.5045442 -6.5045424 -6.5045244 -6.5045191 -5.7618476 -5.7618476 -3.3049128 -3.3049126 -3.2771176 -3.2771172 -3.2564096 -3.2564089 -1.5121114 -1.5120584 -1.5103243 -1.5103124 -1.5079858 -1.5079435 -1.5048165 -1.5048081 -1.5047075 -1.5046936 -1.5022967 -1.5022696 -1.5010856 -1.5010854 -1.4994977 -1.4994952 -1.4986101 -1.4985429 -1.4967192 -1.4966288 -0.0912753 -0.0760608 0.0616185 0.0638542 0.2432357 0.2572865 0.3074986 0.3088062 0.4030614 0.4163884 0.4391337 0.4469111 0.4469152 0.4543479 0.4859795 0.4864258 0.5383760 0.5409747 0.6533575 0.6543939 0.7203774 0.7235073 0.7303030 0.7314894 0.7846580 0.7967958 0.8873053 0.8981131 1.1909982 1.2105443 1.2303395 1.2474909 1.2915290 1.2981821 1.3793759 1.3809776 1.4360808 1.4409882 1.5393809 1.5503368 1.5932723 1.5965861 1.6133227 1.6158146 1.6407570 1.6566299 1.6844485 1.6899768 1.8130417 1.8136601 1.8683076 1.8766209 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.00000 300 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140970 -6.5140519 -6.5140471 -6.5119966 -6.5119847 -6.5116740 -6.5116724 -6.5045880 -6.5045859 -6.5045637 -6.5044620 -5.7619189 -5.7619133 -3.3037024 -3.3036924 -3.2772339 -3.2772285 -3.2565119 -3.2565112 -1.5164381 -1.5157716 -1.5102669 -1.5100961 -1.5091354 -1.5076644 -1.5056541 -1.5047045 -1.5035086 -1.5030797 -1.5028797 -1.5021435 -1.5021075 -1.5019791 -1.5011752 -1.5010092 -1.4997590 -1.4981470 -1.4977315 -1.4964225 -0.3225643 -0.1322821 -0.0973602 -0.0704677 0.1721208 0.2494859 0.3312200 0.3769335 0.4204566 0.4569725 0.4960312 0.4964594 0.5144010 0.5173041 0.5257153 0.5427164 0.5558044 0.5597363 0.6980759 0.7518412 0.8622407 0.9115956 0.9210751 0.9499566 1.0250537 1.0340329 1.0477860 1.1276890 1.1727668 1.2737814 1.2834619 1.3157376 1.3334425 1.3382996 1.3733197 1.3904580 1.4113174 1.4175617 1.4597994 1.4915324 1.5166094 1.5447563 1.5501579 1.5680957 1.5874574 1.6161147 1.6215833 1.6442918 1.6960531 1.9300207 1.9350491 1.9970874 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= 0.04167 0.04545 0.02222 301 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140952 -6.5140525 -6.5140508 -6.5119967 -6.5119846 -6.5116738 -6.5116723 -6.5045879 -6.5045857 -6.5045636 -6.5044622 -5.7619185 -5.7619130 -3.3037083 -3.3036985 -3.2772334 -3.2772279 -3.2565114 -3.2565107 -1.5164022 -1.5157259 -1.5102361 -1.5100500 -1.5091533 -1.5076809 -1.5056630 -1.5047210 -1.5034956 -1.5030644 -1.5028777 -1.5021146 -1.5021023 -1.5020521 -1.5011879 -1.5010265 -1.4997536 -1.4981445 -1.4977273 -1.4964218 -0.3220315 -0.1318240 -0.0969053 -0.0700285 0.1726926 0.2499472 0.3314401 0.3772017 0.4207331 0.4571434 0.4960173 0.4964631 0.5142737 0.5170884 0.5257195 0.5421806 0.5556646 0.5596755 0.6979680 0.7476240 0.8621717 0.9114410 0.9190514 0.9477954 1.0173933 1.0359629 1.0402709 1.1337635 1.1717809 1.2786783 1.2877257 1.3184701 1.3300789 1.3374861 1.3737227 1.3908625 1.4120441 1.4176366 1.4580836 1.4887651 1.5055625 1.5372142 1.5518923 1.5683415 1.5900416 1.6197168 1.6323173 1.6566681 1.7057687 1.9023760 1.9563011 1.9865720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.04444 302 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5140963 -6.5140553 -6.5140528 -6.5119965 -6.5119851 -6.5116740 -6.5116721 -6.5045861 -6.5045845 -6.5045627 -6.5044627 -5.7619174 -5.7619120 -3.3037251 -3.3037159 -3.2772316 -3.2772263 -3.2565098 -3.2565090 -1.5162963 -1.5156123 -1.5101038 -1.5099134 -1.5091917 -1.5077428 -1.5057546 -1.5047533 -1.5034435 -1.5030592 -1.5028522 -1.5021463 -1.5021047 -1.5020666 -1.5012271 -1.5010735 -1.4997354 -1.4981503 -1.4977047 -1.4964182 -0.3204337 -0.1304519 -0.0955418 -0.0687120 0.1744064 0.2513285 0.3320895 0.3779988 0.4215580 0.4576504 0.4958475 0.4965859 0.5139180 0.5164511 0.5257273 0.5404058 0.5552887 0.5594811 0.6975267 0.7361184 0.8618284 0.9060108 0.9164343 0.9435344 0.9998081 1.0202164 1.0385531 1.1509828 1.1678974 1.2846637 1.3023141 1.3129430 1.3305958 1.3406285 1.3747567 1.3916310 1.4149392 1.4177881 1.4499144 1.4780705 1.4978627 1.5185439 1.5427563 1.5704188 1.6035680 1.6342455 1.6610652 1.6845413 1.7252017 1.8746385 1.9502911 1.9837735 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= 0.04167 0.04545 0.06667 303 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141003 -6.5140585 -6.5140552 -6.5119956 -6.5119842 -6.5116742 -6.5116713 -6.5045845 -6.5045824 -6.5045613 -6.5044636 -5.7619158 -5.7619103 -3.3037536 -3.3037447 -3.2772286 -3.2772237 -3.2565074 -3.2565062 -1.5161444 -1.5154665 -1.5098776 -1.5097082 -1.5092738 -1.5078050 -1.5058340 -1.5048025 -1.5033694 -1.5030321 -1.5028319 -1.5022308 -1.5021096 -1.5020787 -1.5013125 -1.5011284 -1.4997056 -1.4981373 -1.4976759 -1.4964121 -0.3177723 -0.1281733 -0.0932738 -0.0665224 0.1772574 0.2536213 0.3331382 0.3792987 0.4229159 0.4584796 0.4953707 0.4969121 0.5133754 0.5154169 0.5257231 0.5368817 0.5547882 0.5590748 0.6960529 0.7205468 0.8607172 0.8891615 0.9181121 0.9398497 0.9774753 0.9923868 1.0414957 1.1589936 1.1774296 1.2793384 1.3036978 1.3237238 1.3295287 1.3476420 1.3777279 1.3918344 1.4170192 1.4222108 1.4487583 1.4564732 1.4910635 1.5139309 1.5267213 1.5720735 1.6256827 1.6644068 1.6941943 1.7176430 1.7401266 1.8565728 1.9265925 1.9743684 1.9934204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.08889 304 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141054 -6.5140625 -6.5140619 -6.5119948 -6.5119826 -6.5116736 -6.5116695 -6.5045826 -6.5045802 -6.5045586 -6.5044639 -5.7619135 -5.7619081 -3.3037933 -3.3037848 -3.2772245 -3.2772199 -3.2565039 -3.2565024 -1.5159429 -1.5152583 -1.5095857 -1.5094544 -1.5093737 -1.5078936 -1.5059094 -1.5049055 -1.5032792 -1.5029954 -1.5027529 -1.5023175 -1.5021819 -1.5021092 -1.5014042 -1.5011839 -1.4996734 -1.4981221 -1.4976376 -1.4963813 -0.3140498 -0.1250007 -0.0901085 -0.0634669 0.1812370 0.2568111 0.3345344 0.3810589 0.4247787 0.4596050 0.4945071 0.4974010 0.5126678 0.5140397 0.5256768 0.5308309 0.5542952 0.5583393 0.6899225 0.7075352 0.8576144 0.8656455 0.9212635 0.9343402 0.9570823 0.9605781 1.0450914 1.1444924 1.2097007 1.2646998 1.3005657 1.3161465 1.3389578 1.3497919 1.3801833 1.3928068 1.4153768 1.4323106 1.4461520 1.4665934 1.4781629 1.5024753 1.5339776 1.5732021 1.6549006 1.7013264 1.7164653 1.7475706 1.7522392 1.8541327 1.9059118 1.9508670 1.9832271 1.9946874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.11111 305 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141294 -6.5141122 -6.5140708 -6.5140705 -6.5119948 -6.5119857 -6.5116745 -6.5116709 -6.5045807 -6.5045793 -6.5045596 -6.5044655 -5.7619106 -5.7619054 -3.3038431 -3.3038354 -3.2772201 -3.2772153 -3.2564996 -3.2564984 -1.5156833 -1.5150029 -1.5095264 -1.5092240 -1.5090959 -1.5080894 -1.5060492 -1.5050643 -1.5031962 -1.5030051 -1.5026724 -1.5024293 -1.5023159 -1.5021223 -1.5015085 -1.5013396 -1.4996498 -1.4981461 -1.4976132 -1.4963735 -0.3092699 -0.1209534 -0.0860567 -0.0595570 0.1863323 0.2608749 0.3362018 0.3832163 0.4271071 0.4609842 0.4931491 0.4980056 0.5112638 0.5126299 0.5216451 0.5255520 0.5538869 0.5571007 0.6758217 0.7031856 0.8383514 0.8505559 0.9205685 0.9228948 0.9299055 0.9480192 1.0493811 1.1240219 1.2434567 1.2505617 1.2860904 1.3110340 1.3360879 1.3417001 1.3722288 1.3978098 1.4134193 1.4424086 1.4631504 1.4678000 1.4932583 1.5041069 1.5488439 1.5741824 1.6901761 1.7041002 1.7374401 1.7673186 1.7868433 1.8568291 1.8986756 1.9265264 1.9685231 1.9729187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.13333 306 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141346 -6.5141203 -6.5140795 -6.5140772 -6.5119935 -6.5119852 -6.5116727 -6.5116692 -6.5045783 -6.5045759 -6.5045569 -6.5044662 -5.7619072 -5.7619021 -3.3039018 -3.3038940 -3.2772143 -3.2772097 -3.2564945 -3.2564930 -1.5153568 -1.5147160 -1.5096739 -1.5087896 -1.5086774 -1.5082674 -1.5061660 -1.5051961 -1.5030881 -1.5029423 -1.5026252 -1.5024716 -1.5024520 -1.5021340 -1.5016243 -1.5014449 -1.4996007 -1.4981307 -1.4975671 -1.4963433 -0.3034378 -0.1160589 -0.0811327 -0.0548062 0.1925279 0.2657805 0.3380475 0.3856871 0.4298435 0.4625589 0.4911890 0.4986569 0.5043674 0.5110984 0.5136605 0.5253022 0.5535709 0.5551100 0.6612019 0.7022157 0.8099557 0.8361535 0.8916402 0.9081662 0.9310544 0.9458515 1.0542806 1.0990887 1.2317469 1.2626216 1.2807622 1.3066837 1.3258603 1.3291440 1.3600636 1.4024431 1.4154334 1.4508536 1.4589288 1.4952248 1.5177947 1.5285393 1.5681433 1.5780849 1.6784167 1.7294694 1.7532902 1.7902840 1.8218146 1.8557637 1.8909230 1.9213892 1.9464348 1.9649950 1.9911766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.15556 307 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141406 -6.5141332 -6.5140909 -6.5140861 -6.5119930 -6.5119851 -6.5116717 -6.5116682 -6.5045752 -6.5045740 -6.5045547 -6.5044670 -5.7619034 -5.7618984 -3.3039687 -3.3039606 -3.2772077 -3.2772033 -3.2564887 -3.2564873 -1.5149995 -1.5144189 -1.5098478 -1.5084981 -1.5082898 -1.5082156 -1.5063232 -1.5053560 -1.5030246 -1.5028346 -1.5027201 -1.5026247 -1.5023926 -1.5021464 -1.5017426 -1.5015901 -1.4995526 -1.4981177 -1.4975196 -1.4963217 -0.2965604 -0.1103552 -0.0753565 -0.0492353 0.1998019 0.2714780 0.3399515 0.3883609 0.4328953 0.4642204 0.4866179 0.4886713 0.4993112 0.5089039 0.5126045 0.5248635 0.5519474 0.5533855 0.6497660 0.7020494 0.7817148 0.8150885 0.8580311 0.9008516 0.9359423 0.9447574 1.0595007 1.0718090 1.2108428 1.2482194 1.2820802 1.2929296 1.3119719 1.3356665 1.3629844 1.4069120 1.4206141 1.4557326 1.4573168 1.5254449 1.5406290 1.5624836 1.5747500 1.6061859 1.6521285 1.7413739 1.7705982 1.8080225 1.8424755 1.8582478 1.8794945 1.9279139 1.9415978 1.9559575 1.9781707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.17778 308 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141440 -6.5141404 -6.5140992 -6.5140921 -6.5119921 -6.5119845 -6.5116721 -6.5116695 -6.5045738 -6.5045718 -6.5045522 -6.5044680 -5.7618991 -5.7618944 -3.3040409 -3.3040338 -3.2772006 -3.2771966 -3.2564826 -3.2564811 -1.5145566 -1.5141306 -1.5100202 -1.5087058 -1.5076980 -1.5076421 -1.5064422 -1.5055246 -1.5030313 -1.5028795 -1.5027680 -1.5025947 -1.5023979 -1.5021533 -1.5018538 -1.5017196 -1.4994981 -1.4981067 -1.4974675 -1.4962982 -0.2886466 -0.1038944 -0.0687537 -0.0428717 0.2081281 0.2778907 0.3417703 0.3910960 0.4361092 0.4643550 0.4657461 0.4855255 0.4995098 0.5071073 0.5124281 0.5241365 0.5473155 0.5531693 0.6420115 0.7021893 0.7549343 0.7909704 0.8253956 0.8972269 0.9407364 0.9430008 1.0434884 1.0653130 1.1881669 1.2322131 1.2623130 1.2754312 1.2995300 1.3385505 1.3975020 1.4119112 1.4285752 1.4562315 1.4639631 1.5376151 1.5621875 1.5847220 1.5973448 1.6321002 1.6484786 1.7230727 1.7910805 1.8174756 1.8248310 1.8616168 1.9028279 1.9182617 1.9404426 1.9609694 1.9810102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.20000 309 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141353 -6.5141071 -6.5141044 -6.5119902 -6.5119820 -6.5116705 -6.5116672 -6.5045686 -6.5045671 -6.5045503 -6.5044699 -5.7618945 -5.7618900 -3.3041186 -3.3041118 -3.2771929 -3.2771892 -3.2564756 -3.2564744 -1.5140113 -1.5137465 -1.5101741 -1.5089241 -1.5071213 -1.5070620 -1.5065845 -1.5056694 -1.5031239 -1.5030451 -1.5027814 -1.5024388 -1.5023767 -1.5020214 -1.5019652 -1.5017667 -1.4994370 -1.4980930 -1.4973947 -1.4962825 -0.2797085 -0.0967485 -0.0613572 -0.0357514 0.2174729 0.2848891 0.3433285 0.3936895 0.4388484 0.4398417 0.4665539 0.4824895 0.4987956 0.5060359 0.5122906 0.5229132 0.5407675 0.5529719 0.6373867 0.7025161 0.7307566 0.7669201 0.7944232 0.8946245 0.9390353 0.9450153 1.0166970 1.0704081 1.1669270 1.2127726 1.2409866 1.2547110 1.2911135 1.3433452 1.4175980 1.4284002 1.4478738 1.4609021 1.4714678 1.5405913 1.5569624 1.5956955 1.6275183 1.6447213 1.6837971 1.7181192 1.7719668 1.7967802 1.8393537 1.8618749 1.9014452 1.9220748 1.9440611 1.9654798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.22222 310 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141588 -6.5141429 -6.5141184 -6.5141169 -6.5119892 -6.5119809 -6.5116697 -6.5116651 -6.5045655 -6.5045623 -6.5045469 -6.5044720 -5.7618898 -5.7618856 -3.3042002 -3.3041942 -3.2771853 -3.2771814 -3.2564683 -3.2564676 -1.5135770 -1.5133677 -1.5103558 -1.5091674 -1.5068029 -1.5065033 -1.5064195 -1.5058505 -1.5032816 -1.5032140 -1.5027291 -1.5025797 -1.5023615 -1.5020090 -1.5018600 -1.5017104 -1.4993665 -1.4980927 -1.4973313 -1.4962749 -0.2697613 -0.0890175 -0.0532096 -0.0279224 0.2277924 0.2922188 0.3443985 0.3955996 0.4139708 0.4416751 0.4654539 0.4808317 0.4969847 0.5056411 0.5119208 0.5205083 0.5325832 0.5527503 0.6350949 0.7028802 0.7102154 0.7448742 0.7657274 0.8911404 0.9316873 0.9476588 0.9929519 1.0744712 1.1494150 1.1901475 1.2202846 1.2359600 1.2880711 1.3496751 1.4240636 1.4396408 1.4603825 1.4792153 1.4926439 1.5282600 1.5575868 1.5929346 1.6374294 1.6647390 1.7129694 1.7427041 1.7588747 1.7757320 1.8196584 1.8667518 1.8994851 1.9148504 1.9457001 1.9923151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 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 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.24444 311 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141688 -6.5141500 -6.5141311 -6.5141217 -6.5119861 -6.5119801 -6.5116690 -6.5116643 -6.5045603 -6.5045587 -6.5045444 -6.5044751 -5.7618849 -5.7618810 -3.3042848 -3.3042783 -3.2771776 -3.2771737 -3.2564610 -3.2564602 -1.5131913 -1.5130060 -1.5104969 -1.5093869 -1.5069635 -1.5060921 -1.5058977 -1.5057490 -1.5034617 -1.5033879 -1.5027442 -1.5026844 -1.5024877 -1.5019508 -1.5017494 -1.5014897 -1.4993119 -1.4981047 -1.4972464 -1.4962573 -0.2588248 -0.0808405 -0.0443634 -0.0194473 0.2390292 0.2992800 0.3446059 0.3866143 0.3996632 0.4422786 0.4619309 0.4815779 0.4944430 0.5050768 0.5110893 0.5144676 0.5255362 0.5524772 0.6344592 0.6933359 0.7038050 0.7261002 0.7399631 0.8850204 0.9198783 0.9477569 0.9740412 1.0765916 1.1373434 1.1652159 1.2019820 1.2223875 1.2887975 1.3564904 1.4310069 1.4475572 1.4648527 1.4853390 1.4989934 1.5393424 1.5676491 1.5959280 1.6169936 1.6759250 1.7133304 1.7614760 1.7760199 1.7891884 1.8041508 1.8525317 1.8767379 1.9227534 1.9501879 1.9907467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.26667 312 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141768 -6.5141581 -6.5141416 -6.5141291 -6.5119856 -6.5119799 -6.5116673 -6.5116627 -6.5045586 -6.5045537 -6.5045404 -6.5044780 -5.7618800 -5.7618764 -3.3043683 -3.3043631 -3.2771691 -3.2771662 -3.2564529 -3.2564525 -1.5128315 -1.5126708 -1.5106296 -1.5096116 -1.5071215 -1.5062761 -1.5052888 -1.5050961 -1.5036325 -1.5035488 -1.5029151 -1.5027244 -1.5025432 -1.5019641 -1.5015241 -1.5012484 -1.4992472 -1.4981051 -1.4972065 -1.4962537 -0.2469246 -0.0724127 -0.0348841 -0.0104080 0.2510971 0.3042843 0.3431108 0.3663894 0.3997142 0.4390713 0.4575670 0.4840948 0.4913037 0.5005927 0.5067584 0.5100089 0.5216721 0.5521385 0.6349645 0.6809385 0.7042260 0.7116601 0.7179053 0.8742554 0.9054556 0.9438896 0.9599798 1.0765975 1.1296427 1.1406510 1.1884461 1.2147106 1.2919767 1.3628242 1.4370561 1.4503893 1.4663024 1.4784101 1.5010964 1.5492419 1.5868820 1.5961949 1.6161694 1.6604941 1.6901936 1.7669146 1.7914035 1.8046628 1.8256515 1.8532438 1.8692397 1.8995886 1.9590611 1.9832239 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)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.28889 313 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141677 -6.5141550 -6.5141488 -6.5119869 -6.5119838 -6.5116677 -6.5116628 -6.5045577 -6.5045528 -6.5045416 -6.5044820 -5.7618752 -5.7618718 -3.3044532 -3.3044473 -3.2771619 -3.2771584 -3.2564465 -3.2564460 -1.5124992 -1.5123797 -1.5107842 -1.5099083 -1.5072837 -1.5064695 -1.5047207 -1.5046036 -1.5038325 -1.5037177 -1.5031758 -1.5029465 -1.5026040 -1.5019844 -1.5012650 -1.5009924 -1.4992069 -1.4981603 -1.4971574 -1.4962818 -0.2340935 -0.0640091 -0.0248522 -0.0009143 0.2638122 0.3020383 0.3397576 0.3555252 0.3986010 0.4311034 0.4525683 0.4863269 0.4875234 0.4913930 0.5043027 0.5084345 0.5185598 0.5517025 0.6362402 0.6720404 0.6986732 0.7015455 0.7066435 0.8579577 0.8915035 0.9350851 0.9488658 1.0758341 1.1081618 1.1347644 1.1808072 1.2127229 1.2968869 1.3668713 1.4294999 1.4510064 1.4653732 1.4814566 1.5099565 1.5489114 1.5729809 1.5997730 1.6334596 1.6514384 1.6756992 1.7473347 1.7800223 1.8184058 1.8520273 1.8659715 1.8727830 1.9109265 1.9466373 1.9802823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 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 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.31111 314 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141862 -6.5141720 -6.5141696 -6.5141605 -6.5119872 -6.5119853 -6.5116655 -6.5116631 -6.5045545 -6.5045488 -6.5045415 -6.5044850 -5.7618705 -5.7618674 -3.3045336 -3.3045275 -3.2771542 -3.2771513 -3.2564394 -3.2564387 -1.5121938 -1.5121320 -1.5108269 -1.5101383 -1.5073990 -1.5066605 -1.5042357 -1.5041813 -1.5039651 -1.5037116 -1.5034046 -1.5030860 -1.5025497 -1.5019830 -1.5009997 -1.5007279 -1.4991276 -1.4981523 -1.4971283 -1.4962868 -0.2203722 -0.0560142 -0.0143620 0.0088945 0.2759575 0.2899150 0.3390999 0.3542567 0.3942312 0.4195565 0.4454985 0.4794477 0.4864739 0.4906591 0.5018419 0.5072421 0.5152003 0.5511631 0.6380321 0.6658185 0.6869021 0.6950858 0.7077722 0.8382817 0.8781759 0.9227236 0.9377358 1.0744119 1.0827830 1.1387804 1.1791275 1.2157962 1.3031242 1.3644983 1.4126371 1.4578782 1.4646849 1.4878806 1.5187081 1.5456717 1.5594403 1.6021101 1.6163219 1.6317476 1.7107832 1.7329124 1.7581305 1.8046735 1.8453592 1.8801317 1.8972726 1.9419229 1.9499885 1.9779978 1.9922652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.020 579.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.33333 315 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141795 -6.5141789 -6.5141702 -6.5119876 -6.5119856 -6.5116630 -6.5116601 -6.5045513 -6.5045443 -6.5045379 -6.5044887 -5.7618661 -5.7618633 -3.3046105 -3.3046039 -3.2771465 -3.2771442 -3.2564327 -3.2564323 -1.5120171 -1.5118930 -1.5108206 -1.5103292 -1.5075257 -1.5068278 -1.5042105 -1.5041406 -1.5038510 -1.5035786 -1.5032847 -1.5030276 -1.5024853 -1.5019886 -1.5007148 -1.5004369 -1.4990444 -1.4981661 -1.4970860 -1.4963146 -0.2058184 -0.0489527 -0.0035285 0.0188299 0.2687231 0.2933241 0.3381688 0.3592425 0.3849878 0.4052572 0.4386737 0.4743448 0.4825766 0.4917057 0.4991613 0.5076282 0.5116279 0.5505035 0.6401189 0.6614172 0.6796115 0.6931805 0.7096328 0.8179961 0.8643862 0.9087107 0.9250010 1.0519531 1.0810669 1.1460818 1.1827871 1.2229640 1.3103085 1.3510393 1.4018552 1.4571463 1.4694096 1.4920987 1.5265035 1.5399975 1.5546619 1.5854606 1.6065111 1.6227333 1.7057775 1.7331753 1.7633029 1.7932587 1.8211342 1.8819313 1.9066715 1.9500032 1.9746737 1.9768371 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 93 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 1142.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.04545 0.35556 316 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141994 -6.5141856 -6.5141843 -6.5141782 -6.5119891 -6.5119857 -6.5116618 -6.5116591 -6.5045496 -6.5045439 -6.5045326 -6.5044917 -5.7618617 -5.7618594 -3.3046799 -3.3046751 -3.2771399 -3.2771376 -3.2564278 -3.2564265 -1.5119568 -1.5117020 -1.5107520 -1.5104675 -1.5076401 -1.5069969 -1.5043586 -1.5042767 -1.5038990 -1.5037763 -1.5027629 -1.5026418 -1.5024457 -1.5019523 -1.5004439 -1.5001782 -1.4990007 -1.4981961 -1.4969913 -1.4963568 -0.1905035 -0.0435020 0.0075043 0.0286544 0.2523091 0.3069924 0.3349356 0.3655224 0.3733334 0.3891524 0.4349657 0.4696651 0.4784906 0.4899895 0.4965322 0.5060698 0.5121202 0.5496952 0.6423367 0.6584550 0.6770334 0.6946219 0.7121514 0.7987454 0.8497818 0.8939691 0.9111944 1.0255076 1.0869240 1.1558299 1.1908053 1.2332463 1.3168296 1.3312405 1.3932725 1.4501452 1.4775801 1.4930158 1.5282353 1.5396694 1.5489561 1.5706447 1.5948894 1.6303824 1.6888632 1.7114178 1.7628833 1.7967112 1.8183624 1.8767872 1.8952798 1.9382967 1.9737972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.04545 0.37778 317 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5141932 -6.5141887 -6.5141845 -6.5119874 -6.5119856 -6.5116602 -6.5116569 -6.5045467 -6.5045397 -6.5045297 -6.5044957 -5.7618579 -5.7618560 -3.3047427 -3.3047385 -3.2771334 -3.2771316 -3.2564225 -3.2564210 -1.5119635 -1.5115993 -1.5106335 -1.5105065 -1.5077366 -1.5071098 -1.5044696 -1.5043884 -1.5040627 -1.5039028 -1.5024175 -1.5023191 -1.5022151 -1.5018735 -1.5001837 -1.4999355 -1.4989229 -1.4982230 -1.4969421 -1.4963680 -0.1745224 -0.0404482 0.0185465 0.0380634 0.2386539 0.3195561 0.3307496 0.3529629 0.3707847 0.3819821 0.4339436 0.4639188 0.4741459 0.4871651 0.4938449 0.5013230 0.5167641 0.5487303 0.6445664 0.6567838 0.6781280 0.6985826 0.7155550 0.7813790 0.8345462 0.8786061 0.8980608 1.0000453 1.0955987 1.1676711 1.2021452 1.2457409 1.3032892 1.3294309 1.3813410 1.4401134 1.4841794 1.4952359 1.5155273 1.5334558 1.5508960 1.5683785 1.5963610 1.6384658 1.6723580 1.6903670 1.7482018 1.7739933 1.8359812 1.8777728 1.8833537 1.9344577 1.9599809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.04545 0.40000 318 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142017 -6.5141971 -6.5141881 -6.5119891 -6.5119873 -6.5116605 -6.5116556 -6.5045472 -6.5045377 -6.5045273 -6.5045014 -5.7618547 -5.7618531 -3.3047973 -3.3047933 -3.2771285 -3.2771264 -3.2564185 -3.2564166 -1.5120079 -1.5116354 -1.5105377 -1.5104995 -1.5078265 -1.5072323 -1.5045629 -1.5045029 -1.5042451 -1.5040734 -1.5023715 -1.5021569 -1.5018688 -1.5016922 -1.4999191 -1.4997566 -1.4988512 -1.4982573 -1.4968984 -1.4964575 -0.1580017 -0.0405460 0.0293337 0.0466761 0.2293544 0.3200606 0.3277737 0.3433813 0.3576855 0.3927257 0.4344392 0.4569241 0.4693892 0.4839151 0.4911046 0.4963717 0.5218464 0.5475830 0.6467063 0.6560367 0.6820533 0.7041140 0.7201600 0.7663031 0.8191333 0.8622952 0.8876969 0.9760175 1.1066450 1.1813100 1.2158021 1.2595177 1.2797150 1.3362237 1.3674243 1.4261806 1.4894372 1.4923203 1.5014199 1.5220146 1.5642236 1.5740075 1.6047016 1.6411690 1.6607482 1.6712159 1.7325191 1.7522726 1.8347268 1.8594240 1.8824766 1.9390530 1.9664661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.04545 0.42222 319 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142075 -6.5142032 -6.5141873 -6.5119875 -6.5119861 -6.5116610 -6.5116516 -6.5045443 -6.5045351 -6.5045249 -6.5045042 -5.7618518 -5.7618507 -3.3048414 -3.3048385 -3.2771238 -3.2771221 -3.2564148 -3.2564127 -1.5120281 -1.5117120 -1.5104635 -1.5103967 -1.5078782 -1.5072681 -1.5046231 -1.5045652 -1.5043687 -1.5042006 -1.5023246 -1.5021093 -1.5015325 -1.5014431 -1.4997390 -1.4995854 -1.4987734 -1.4982747 -1.4968302 -1.4964893 -0.1411108 -0.0442959 0.0394969 0.0540324 0.2251366 0.3067207 0.3193993 0.3372793 0.3608699 0.4046473 0.4356857 0.4491231 0.4641309 0.4793819 0.4885449 0.4923236 0.5266742 0.5462299 0.6486703 0.6557020 0.6882144 0.7103198 0.7260777 0.7536614 0.8043125 0.8451990 0.8814371 0.9537731 1.1197714 1.1964530 1.2305064 1.2559254 1.2743295 1.3342012 1.3610476 1.4100502 1.4704398 1.4868637 1.5018183 1.5265609 1.5786881 1.5828181 1.6127685 1.6321432 1.6508705 1.6656588 1.7163739 1.7324651 1.8304017 1.8422204 1.8732982 1.9226557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.44444 320 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142162 -6.5142149 -6.5142011 -6.5119894 -6.5119863 -6.5116621 -6.5116538 -6.5045449 -6.5045360 -6.5045242 -6.5045078 -5.7618498 -5.7618490 -3.3048765 -3.3048747 -3.2771205 -3.2771192 -3.2564120 -3.2564106 -1.5120696 -1.5118627 -1.5104138 -1.5103217 -1.5079465 -1.5075068 -1.5047376 -1.5046459 -1.5045371 -1.5044173 -1.5023125 -1.5021259 -1.5013153 -1.5012413 -1.4996052 -1.4994892 -1.4987139 -1.4983361 -1.4967668 -1.4965217 -0.1240794 -0.0517473 0.0485469 0.0596065 0.2261206 0.2887789 0.3135080 0.3262978 0.3745102 0.4166626 0.4358278 0.4421682 0.4585867 0.4725991 0.4867604 0.4896326 0.5309808 0.5446284 0.6504021 0.6554045 0.6959777 0.7167495 0.7318695 0.7438694 0.7915272 0.8280594 0.8796916 0.9336651 1.1347322 1.2127137 1.2309252 1.2478939 1.2875018 1.3198091 1.3658137 1.3953161 1.4503763 1.4699369 1.5141339 1.5371849 1.5919708 1.5923317 1.6079567 1.6320495 1.6357230 1.6716278 1.6994661 1.7155652 1.8230630 1.8306310 1.8662074 1.9064337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.04545 0.46667 321 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142243 -6.5142214 -6.5142151 -6.5119913 -6.5119889 -6.5116649 -6.5116580 -6.5045455 -6.5045396 -6.5045229 -6.5045137 -5.7618484 -5.7618480 -3.3049003 -3.3049000 -3.2771185 -3.2771176 -3.2564101 -3.2564098 -1.5120940 -1.5119766 -1.5103791 -1.5102770 -1.5079880 -1.5077218 -1.5048189 -1.5047316 -1.5046703 -1.5045923 -1.5023148 -1.5021768 -1.5011743 -1.5011213 -1.4995270 -1.4994591 -1.4986675 -1.4984298 -1.4967418 -1.4965661 -0.1072178 -0.0624840 0.0559014 0.0628703 0.2318983 0.2712650 0.3095007 0.3176770 0.3889866 0.4270283 0.4293491 0.4426327 0.4532002 0.4640190 0.4858777 0.4879047 0.5346899 0.5427420 0.6518588 0.6549658 0.7046105 0.7235246 0.7303464 0.7407193 0.7839325 0.8118148 0.8824350 0.9161507 1.1513558 1.2097233 1.2295721 1.2594899 1.2969885 1.3049103 1.3677430 1.3887803 1.4341599 1.4545358 1.5273529 1.5481374 1.5895561 1.5983368 1.6088451 1.6250006 1.6404169 1.6761555 1.6827848 1.7032636 1.8124509 1.8261918 1.8645059 1.8920435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.04545 0.48889 322 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142296 -6.5142255 -6.5142254 -6.5119912 -6.5119899 -6.5116670 -6.5116590 -6.5045457 -6.5045405 -6.5045211 -6.5045136 -5.7618477 -5.7618475 -3.3049128 -3.3049126 -3.2771173 -3.2771165 -3.2564092 -3.2564089 -1.5121036 -1.5120503 -1.5103548 -1.5102558 -1.5079831 -1.5079251 -1.5048626 -1.5047699 -1.5047338 -1.5046617 -1.5022927 -1.5022068 -1.5010856 -1.5010663 -1.4994718 -1.4994423 -1.4986010 -1.4985088 -1.4967073 -1.4965544 -0.0909433 -0.0758043 0.0609507 0.0634343 0.2415906 0.2556939 0.3076263 0.3128212 0.4027120 0.4168457 0.4381168 0.4467680 0.4485593 0.4546984 0.4856274 0.4869453 0.5378105 0.5405370 0.6529467 0.6544021 0.7130768 0.7228096 0.7308934 0.7382729 0.7852777 0.7980945 0.8890800 0.9020676 1.1694977 1.1890145 1.2450340 1.2616101 1.2979664 1.3002259 1.3647060 1.3905215 1.4255783 1.4439586 1.5384183 1.5555603 1.5791288 1.5968183 1.6174008 1.6219721 1.6505580 1.6648246 1.6802814 1.6969756 1.8061092 1.8238057 1.8677288 1.8810285 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)) : 0.170 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= 0.04167 0.09091 0.00000 323 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141132 -6.5140979 -6.5140520 -6.5140472 -6.5119963 -6.5119843 -6.5116796 -6.5116736 -6.5045893 -6.5045872 -6.5045618 -6.5044628 -5.7619188 -5.7619134 -3.3037023 -3.3036927 -3.2772334 -3.2772288 -3.2565121 -3.2565109 -1.5164530 -1.5158184 -1.5102710 -1.5100916 -1.5091133 -1.5076993 -1.5056325 -1.5047263 -1.5035243 -1.5031606 -1.5028714 -1.5021453 -1.5020994 -1.5019462 -1.5012266 -1.5010237 -1.4997393 -1.4982309 -1.4977158 -1.4964159 -0.3210302 -0.1445097 -0.0881213 -0.0691117 0.1736991 0.2489557 0.3360821 0.3608116 0.4354061 0.4591734 0.4960610 0.4969039 0.5140419 0.5169079 0.5252622 0.5427882 0.5554578 0.5597601 0.6992223 0.7540695 0.8359840 0.9070116 0.9242946 0.9437525 1.0278264 1.0480862 1.0552336 1.1284225 1.1717606 1.2611360 1.2787539 1.3108061 1.3352971 1.3421253 1.3733915 1.3938089 1.4140613 1.4422342 1.4643134 1.4903391 1.5126422 1.5377609 1.5505795 1.5690489 1.5948386 1.6177779 1.6324260 1.6586799 1.6978709 1.9012342 1.9084327 1.9851644 1.9961337 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.02222 324 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140987 -6.5140549 -6.5140519 -6.5119966 -6.5119836 -6.5116754 -6.5116730 -6.5045877 -6.5045858 -6.5045605 -6.5044638 -5.7619184 -5.7619131 -3.3037081 -3.3036994 -3.2772328 -3.2772280 -3.2565115 -3.2565101 -1.5164082 -1.5157740 -1.5103126 -1.5100485 -1.5091389 -1.5077018 -1.5056444 -1.5047242 -1.5035015 -1.5031287 -1.5028420 -1.5021641 -1.5020935 -1.5020148 -1.5012335 -1.5010221 -1.4997238 -1.4982211 -1.4977030 -1.4964170 -0.3204977 -0.1440397 -0.0876782 -0.0686736 0.1742665 0.2494228 0.3363342 0.3610934 0.4355854 0.4592751 0.4960901 0.4969490 0.5139066 0.5166753 0.5252911 0.5422718 0.5553224 0.5597187 0.6991184 0.7498328 0.8360529 0.9067363 0.9208358 0.9430483 1.0211443 1.0406169 1.0561810 1.1344602 1.1709389 1.2651839 1.2825246 1.3155622 1.3304659 1.3408986 1.3738235 1.3945816 1.4142777 1.4419399 1.4616865 1.4867550 1.5109985 1.5253748 1.5546986 1.5701758 1.5991372 1.6200324 1.6441609 1.6627732 1.7081294 1.8792525 1.9290895 1.9818267 1.9926254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.04444 325 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5140957 -6.5140545 -6.5140519 -6.5119957 -6.5119835 -6.5116760 -6.5116712 -6.5045864 -6.5045838 -6.5045593 -6.5044630 -5.7619173 -5.7619120 -3.3037249 -3.3037159 -3.2772310 -3.2772264 -3.2565098 -3.2565082 -1.5162993 -1.5156348 -1.5100989 -1.5099049 -1.5091676 -1.5077454 -1.5057154 -1.5047456 -1.5034452 -1.5030971 -1.5028237 -1.5021270 -1.5020888 -1.5020397 -1.5012609 -1.5010593 -1.4997000 -1.4982200 -1.4976748 -1.4964121 -0.3189006 -0.1426324 -0.0863508 -0.0673601 0.1759669 0.2508212 0.3370747 0.3619372 0.4361144 0.4595724 0.4961469 0.4970953 0.5135219 0.5160228 0.5253660 0.5405723 0.5549608 0.5595795 0.6986728 0.7382803 0.8361945 0.9013669 0.9147108 0.9420059 1.0038629 1.0206828 1.0582821 1.1514152 1.1676495 1.2712093 1.2957403 1.3146899 1.3279284 1.3401600 1.3745810 1.3966369 1.4162265 1.4400109 1.4532592 1.4844127 1.4987335 1.5106860 1.5539683 1.5753536 1.6107938 1.6279855 1.6700273 1.6860080 1.7241665 1.8601106 1.9440823 1.9666042 1.9871562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.06667 326 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141018 -6.5140590 -6.5140556 -6.5119955 -6.5119838 -6.5116759 -6.5116712 -6.5045853 -6.5045827 -6.5045590 -6.5044643 -5.7619157 -5.7619104 -3.3037539 -3.3037449 -3.2772282 -3.2772236 -3.2565073 -3.2565058 -1.5161413 -1.5154954 -1.5098841 -1.5097017 -1.5092579 -1.5078381 -1.5058049 -1.5048302 -1.5033839 -1.5030753 -1.5027802 -1.5022154 -1.5021116 -1.5020947 -1.5013291 -1.5011416 -1.4996831 -1.4982160 -1.4976517 -1.4964064 -0.3162406 -0.1402935 -0.0841445 -0.0651761 0.1787948 0.2531432 0.3382605 0.3633370 0.4369659 0.4600377 0.4961039 0.4973699 0.5129439 0.5149485 0.5254548 0.5371964 0.5544807 0.5592674 0.6971850 0.7226491 0.8361847 0.8831073 0.9150067 0.9407095 0.9811003 0.9929819 1.0609903 1.1586115 1.1784001 1.2715619 1.2988644 1.3166681 1.3300283 1.3396873 1.3777676 1.3989703 1.4224278 1.4340422 1.4549046 1.4672666 1.4849867 1.5193023 1.5384334 1.5804140 1.6295590 1.6540378 1.6980586 1.7161488 1.7358929 1.8548407 1.9362140 1.9511707 1.9803857 1.9853017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.08889 327 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141057 -6.5140628 -6.5140618 -6.5119948 -6.5119824 -6.5116751 -6.5116701 -6.5045835 -6.5045802 -6.5045573 -6.5044645 -5.7619133 -5.7619082 -3.3037931 -3.3037851 -3.2772241 -3.2772198 -3.2565038 -3.2565025 -1.5159400 -1.5152665 -1.5095791 -1.5094436 -1.5093594 -1.5079339 -1.5058861 -1.5049284 -1.5032984 -1.5030349 -1.5027037 -1.5023019 -1.5021681 -1.5021112 -1.5014211 -1.5012167 -1.4996567 -1.4982033 -1.4976211 -1.4963773 -0.3125199 -0.1370333 -0.0810681 -0.0621286 0.1827414 0.2563760 0.3398204 0.3652827 0.4381001 0.4606273 0.4957987 0.4978094 0.5120978 0.5136222 0.5255178 0.5314410 0.5540123 0.5586865 0.6911243 0.7094656 0.8355235 0.8582722 0.9178738 0.9349325 0.9601522 0.9616190 1.0642003 1.1449636 1.2099320 1.2636001 1.2920764 1.3094565 1.3341414 1.3415058 1.3840441 1.3971901 1.4251262 1.4362563 1.4508100 1.4762446 1.4815411 1.5185347 1.5334540 1.5839258 1.6560529 1.6907212 1.7000312 1.7419606 1.7659607 1.8599733 1.9181159 1.9311005 1.9660672 1.9765221 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.11111 328 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141296 -6.5141122 -6.5140710 -6.5140698 -6.5119947 -6.5119846 -6.5116759 -6.5116739 -6.5045826 -6.5045796 -6.5045578 -6.5044659 -5.7619105 -5.7619055 -3.3038428 -3.3038357 -3.2772197 -3.2772154 -3.2564997 -3.2564984 -1.5156921 -1.5150285 -1.5095087 -1.5092168 -1.5090870 -1.5081040 -1.5060192 -1.5050911 -1.5032083 -1.5030320 -1.5026577 -1.5024117 -1.5023042 -1.5021332 -1.5015349 -1.5013590 -1.4996299 -1.4982310 -1.4975929 -1.4963705 -0.3077425 -0.1328678 -0.0771358 -0.0582300 0.1877930 0.2604995 0.3416499 0.3677560 0.4394477 0.4612653 0.4950569 0.4983748 0.5099754 0.5127202 0.5228790 0.5255283 0.5536267 0.5576601 0.6771141 0.7048855 0.8300717 0.8336330 0.9164366 0.9205290 0.9291194 0.9529676 1.0677867 1.1251641 1.2400644 1.2546731 1.2842379 1.2942256 1.3292736 1.3387161 1.3829452 1.3951617 1.4224947 1.4446349 1.4635549 1.4864776 1.5012786 1.5100868 1.5483549 1.5862289 1.6790868 1.6896965 1.7300160 1.7696584 1.8041898 1.8536268 1.9046777 1.9198172 1.9443002 1.9713711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.13333 329 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141206 -6.5140801 -6.5140773 -6.5119933 -6.5119849 -6.5116753 -6.5116721 -6.5045803 -6.5045770 -6.5045555 -6.5044667 -5.7619071 -5.7619022 -3.3039016 -3.3038942 -3.2772139 -3.2772098 -3.2564945 -3.2564930 -1.5153690 -1.5147429 -1.5096539 -1.5087846 -1.5086730 -1.5083041 -1.5061487 -1.5052297 -1.5031163 -1.5029783 -1.5025704 -1.5024940 -1.5024350 -1.5021622 -1.5016507 -1.5014586 -1.4995890 -1.4982204 -1.4975416 -1.4963468 -0.3019134 -0.1278191 -0.0723661 -0.0534948 0.1939324 0.2654859 0.3436186 0.3707257 0.4409201 0.4618471 0.4937866 0.4988745 0.5031337 0.5119459 0.5148747 0.5253827 0.5533228 0.5559729 0.6623605 0.7038837 0.8017334 0.8270286 0.8913622 0.8966451 0.9272223 0.9521034 1.0714337 1.1008778 1.2347600 1.2541398 1.2804216 1.2993710 1.3119851 1.3306386 1.3717812 1.3989891 1.4219669 1.4560178 1.4857382 1.4876242 1.5223477 1.5297456 1.5718462 1.5883269 1.6548639 1.7273250 1.7640508 1.7883771 1.8303195 1.8466379 1.8832209 1.9219508 1.9330169 1.9687469 1.9961470 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.15556 330 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141382 -6.5141294 -6.5140879 -6.5140852 -6.5119922 -6.5119840 -6.5116728 -6.5116701 -6.5045773 -6.5045735 -6.5045524 -6.5044675 -5.7619032 -5.7618985 -3.3039679 -3.3039606 -3.2772073 -3.2772034 -3.2564887 -3.2564869 -1.5149822 -1.5144288 -1.5098170 -1.5085128 -1.5082627 -1.5081807 -1.5062643 -1.5053674 -1.5030749 -1.5028495 -1.5026621 -1.5025466 -1.5024097 -1.5021921 -1.5017669 -1.5015477 -1.4995341 -1.4982089 -1.4974850 -1.4963204 -0.2950397 -0.1219184 -0.0667856 -0.0479450 0.2011368 0.2712937 0.3455665 0.3741379 0.4423735 0.4622127 0.4864691 0.4920360 0.4997354 0.5094737 0.5136963 0.5250418 0.5527862 0.5536013 0.6507134 0.7037634 0.7735781 0.8139100 0.8585809 0.8805366 0.9319275 0.9522084 1.0708819 1.0779968 1.2167026 1.2369371 1.2800432 1.2923642 1.2981596 1.3422301 1.3665326 1.4041464 1.4241902 1.4632564 1.4854218 1.5153815 1.5399316 1.5575162 1.5884557 1.6083201 1.6379915 1.7596755 1.7699441 1.8075714 1.8180614 1.8587495 1.8853864 1.9077926 1.9465813 1.9616549 1.9911488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.17778 331 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141418 -6.5141361 -6.5140996 -6.5140914 -6.5119903 -6.5119811 -6.5116705 -6.5116682 -6.5045728 -6.5045681 -6.5045497 -6.5044687 -5.7618990 -5.7618944 -3.3040407 -3.3040337 -3.2772002 -3.2771963 -3.2564822 -3.2564806 -1.5145300 -1.5140825 -1.5099777 -1.5087119 -1.5077343 -1.5076197 -1.5064002 -1.5055267 -1.5031055 -1.5028350 -1.5026970 -1.5025408 -1.5023578 -1.5021413 -1.5018612 -1.5016530 -1.4994703 -1.4981932 -1.4974153 -1.4962977 -0.2871305 -0.1152085 -0.0604281 -0.0416093 0.2093766 0.2778608 0.3472989 0.3779038 0.4435532 0.4621413 0.4647770 0.4900288 0.4998283 0.5074623 0.5140533 0.5243672 0.5491579 0.5530287 0.6427525 0.7039814 0.7471283 0.7943056 0.8260728 0.8723850 0.9364988 0.9515876 1.0454364 1.0784490 1.1963529 1.2194085 1.2629545 1.2755158 1.2907595 1.3413740 1.3970251 1.4112490 1.4290934 1.4682714 1.4886901 1.5287952 1.5515235 1.5779398 1.6033256 1.6340526 1.6546157 1.7425640 1.7781926 1.8063756 1.8236684 1.8647039 1.8851938 1.9192537 1.9493859 1.9688953 1.9865674 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.20000 332 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141496 -6.5141348 -6.5141064 -6.5141013 -6.5119892 -6.5119801 -6.5116686 -6.5116661 -6.5045685 -6.5045652 -6.5045466 -6.5044698 -5.7618944 -5.7618901 -3.3041182 -3.3041117 -3.2771924 -3.2771888 -3.2564753 -3.2564739 -1.5139986 -1.5137221 -1.5101504 -1.5089246 -1.5070845 -1.5070434 -1.5065490 -1.5056644 -1.5031910 -1.5030183 -1.5026583 -1.5024652 -1.5023583 -1.5020340 -1.5019319 -1.5016850 -1.4994102 -1.4981833 -1.4973520 -1.4962749 -0.2781978 -0.1077486 -0.0533390 -0.0345260 0.2186152 0.2850849 0.3485662 0.3818761 0.4402108 0.4440540 0.4614360 0.4881898 0.4990035 0.5063540 0.5143902 0.5230809 0.5436390 0.5528077 0.6379570 0.7043392 0.7235234 0.7721785 0.7951575 0.8682580 0.9399098 0.9490804 1.0193679 1.0787950 1.1791097 1.1994461 1.2431682 1.2550495 1.2868889 1.3392866 1.4150481 1.4301945 1.4480595 1.4726596 1.4951459 1.5215081 1.5481710 1.5996563 1.6256195 1.6633701 1.6876116 1.7237876 1.7594472 1.7909566 1.8378798 1.8682261 1.8865675 1.9310173 1.9439687 1.9833867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.22222 333 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141577 -6.5141424 -6.5141170 -6.5141155 -6.5119862 -6.5119808 -6.5116685 -6.5116644 -6.5045656 -6.5045594 -6.5045448 -6.5044721 -5.7618897 -5.7618856 -3.3042000 -3.3041940 -3.2771847 -3.2771814 -3.2564680 -3.2564671 -1.5135611 -1.5133423 -1.5103156 -1.5091700 -1.5067791 -1.5064966 -1.5064181 -1.5058578 -1.5033388 -1.5031765 -1.5026439 -1.5025933 -1.5023425 -1.5020612 -1.5017748 -1.5016645 -1.4993495 -1.4982047 -1.4972806 -1.4962625 -0.2682571 -0.0996207 -0.0455764 -0.0267457 0.2288029 0.2927735 0.3489636 0.3857473 0.4150403 0.4425895 0.4602253 0.4869696 0.4971160 0.5059404 0.5142528 0.5204960 0.5369814 0.5525656 0.6355351 0.7020365 0.7063690 0.7508935 0.7664939 0.8650684 0.9380129 0.9459390 0.9969711 1.0759411 1.1677469 1.1779927 1.2255675 1.2324677 1.2858649 1.3412472 1.4225018 1.4385086 1.4724923 1.4852415 1.5038500 1.5090658 1.5518027 1.6050881 1.6591943 1.6719006 1.6966669 1.7310218 1.7555584 1.7828193 1.8254859 1.8586630 1.9067467 1.9151244 1.9634569 1.9867266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.24444 334 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141497 -6.5141324 -6.5141232 -6.5119883 -6.5119816 -6.5116683 -6.5116654 -6.5045640 -6.5045586 -6.5045422 -6.5044753 -5.7618848 -5.7618810 -3.3042838 -3.3042785 -3.2771768 -3.2771738 -3.2564605 -3.2564600 -1.5131828 -1.5130095 -1.5105097 -1.5094477 -1.5069284 -1.5061100 -1.5058888 -1.5057466 -1.5035279 -1.5033802 -1.5027713 -1.5026187 -1.5024700 -1.5019619 -1.5016864 -1.5015080 -1.4993113 -1.4981773 -1.4972685 -1.4962915 -0.2573287 -0.0909414 -0.0372148 -0.0183336 0.2398748 0.3004701 0.3476027 0.3865565 0.3940326 0.4379294 0.4590661 0.4865960 0.4945690 0.5053539 0.5125714 0.5159942 0.5309014 0.5522657 0.6348023 0.6870945 0.7060753 0.7324532 0.7407742 0.8608771 0.9255031 0.9449298 0.9801587 1.0699114 1.1553428 1.1638795 1.2092494 1.2131271 1.2874547 1.3450469 1.4295248 1.4452621 1.4609160 1.4906577 1.5099238 1.5336124 1.5660450 1.6094474 1.6486892 1.6672365 1.6949812 1.7443157 1.7824779 1.7899939 1.8232451 1.8427799 1.8857268 1.9368316 1.9514877 1.9918117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.26667 335 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141602 -6.5141442 -6.5141380 -6.5119879 -6.5119806 -6.5116660 -6.5116628 -6.5045619 -6.5045531 -6.5045391 -6.5044779 -5.7618800 -5.7618764 -3.3043697 -3.3043634 -3.2771688 -3.2771659 -3.2564535 -3.2564526 -1.5128218 -1.5126704 -1.5106723 -1.5097003 -1.5070992 -1.5062824 -1.5052798 -1.5051593 -1.5037063 -1.5035516 -1.5030732 -1.5027297 -1.5025248 -1.5019478 -1.5014863 -1.5012471 -1.4992443 -1.4981032 -1.4972001 -1.4962795 -0.2454379 -0.0818754 -0.0283477 -0.0093764 0.2517315 0.3066669 0.3424023 0.3713360 0.3940967 0.4293358 0.4578473 0.4867434 0.4916821 0.5020039 0.5070823 0.5135126 0.5266340 0.5518835 0.6352351 0.6753238 0.7062948 0.7179844 0.7192161 0.8541536 0.9077634 0.9416441 0.9675120 1.0626825 1.1333369 1.1640480 1.1911019 1.2046157 1.2910040 1.3482871 1.4317945 1.4407457 1.4558798 1.4945159 1.5199616 1.5419997 1.5981982 1.6152259 1.6252515 1.6513055 1.6774992 1.7657859 1.7863024 1.8076465 1.8252151 1.8632176 1.8732815 1.9207610 1.9487932 1.9900382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.28889 336 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141678 -6.5141559 -6.5141500 -6.5119881 -6.5119849 -6.5116665 -6.5116627 -6.5045595 -6.5045520 -6.5045375 -6.5044818 -5.7618751 -5.7618718 -3.3044534 -3.3044474 -3.2771617 -3.2771584 -3.2564467 -3.2564455 -1.5124847 -1.5123783 -1.5108069 -1.5099553 -1.5072636 -1.5064763 -1.5047125 -1.5046002 -1.5038875 -1.5037032 -1.5032669 -1.5029160 -1.5025589 -1.5019650 -1.5012478 -1.5009928 -1.4991914 -1.4981735 -1.4971279 -1.4963106 -0.2326178 -0.0726638 -0.0190882 0.0000134 0.2641709 0.3054185 0.3358310 0.3628337 0.3957211 0.4175987 0.4551363 0.4852225 0.4893207 0.4942502 0.5041992 0.5119484 0.5231856 0.5513926 0.6364501 0.6671015 0.6991442 0.7059293 0.7116199 0.8435948 0.8896831 0.9345884 0.9558914 1.0567266 1.1101222 1.1663961 1.1795010 1.2027311 1.2959451 1.3474551 1.4162856 1.4435052 1.4631422 1.4988750 1.5297001 1.5432708 1.6025476 1.6094835 1.6140943 1.6439433 1.6792958 1.7500763 1.7814782 1.8187593 1.8455175 1.8694098 1.8918963 1.9226360 1.9396989 1.9833805 1.9964589 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.31111 337 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141856 -6.5141761 -6.5141631 -6.5141598 -6.5119880 -6.5119848 -6.5116638 -6.5116624 -6.5045579 -6.5045498 -6.5045342 -6.5044866 -5.7618705 -5.7618674 -3.3045345 -3.3045278 -3.2771540 -3.2771512 -3.2564403 -3.2564390 -1.5121705 -1.5121032 -1.5108330 -1.5101442 -1.5073848 -1.5066681 -1.5042170 -1.5041286 -1.5040121 -1.5037302 -1.5034041 -1.5030871 -1.5025335 -1.5019643 -1.5009766 -1.5006884 -1.4991316 -1.4981903 -1.4970806 -1.4963478 -0.2189104 -0.0636582 -0.0095636 0.0096934 0.2761109 0.2922291 0.3372270 0.3604671 0.3925593 0.4062637 0.4491672 0.4798891 0.4866493 0.4913815 0.5012814 0.5107802 0.5197076 0.5507848 0.6381943 0.6616665 0.6867063 0.7005786 0.7121700 0.8289082 0.8737961 0.9236724 0.9435497 1.0536809 1.0856621 1.1672403 1.1781111 1.2069153 1.3015793 1.3382624 1.4070361 1.4450656 1.4710885 1.5022416 1.5361564 1.5459728 1.5800411 1.5920607 1.6161868 1.6275753 1.7214662 1.7315323 1.7588273 1.8089695 1.8664428 1.8721120 1.8959620 1.9411030 1.9586402 1.9713437 1.9972788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.33333 338 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141820 -6.5141792 -6.5141719 -6.5119892 -6.5119851 -6.5116634 -6.5116612 -6.5045572 -6.5045461 -6.5045320 -6.5044912 -5.7618660 -5.7618633 -3.3046111 -3.3046048 -3.2771473 -3.2771442 -3.2564334 -3.2564332 -1.5120111 -1.5118983 -1.5108312 -1.5103532 -1.5075150 -1.5068538 -1.5042522 -1.5042072 -1.5039234 -1.5036319 -1.5033023 -1.5030353 -1.5024836 -1.5019769 -1.5007060 -1.5004196 -1.4990668 -1.4982069 -1.4970225 -1.4963607 -0.2043737 -0.0553697 0.0000939 0.0194734 0.2702658 0.2929404 0.3400688 0.3623015 0.3794309 0.4002348 0.4408653 0.4749233 0.4827726 0.4908808 0.4979025 0.5104163 0.5162278 0.5500341 0.6402301 0.6581631 0.6788519 0.6985046 0.7142711 0.8115934 0.8600441 0.9096182 0.9302184 1.0538087 1.0608715 1.1689520 1.1840028 1.2157571 1.3046205 1.3239335 1.4063038 1.4406819 1.4793193 1.5039494 1.5375738 1.5496491 1.5567651 1.5813022 1.6006160 1.6316481 1.7117959 1.7356542 1.7673475 1.7933932 1.8456099 1.8744228 1.9101171 1.9464873 1.9642873 1.9868717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.35556 339 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141852 -6.5141831 -6.5141776 -6.5119875 -6.5119853 -6.5116631 -6.5116583 -6.5045540 -6.5045415 -6.5045307 -6.5044938 -5.7618616 -5.7618595 -3.3046791 -3.3046756 -3.2771398 -3.2771377 -3.2564272 -3.2564271 -1.5119224 -1.5117227 -1.5107517 -1.5104818 -1.5076307 -1.5069655 -1.5043553 -1.5042958 -1.5039858 -1.5037526 -1.5027703 -1.5026428 -1.5024160 -1.5019281 -1.5004563 -1.5001585 -1.4989882 -1.4982077 -1.4969795 -1.4963779 -0.1890800 -0.0485092 0.0097784 0.0291168 0.2536057 0.3054407 0.3390832 0.3598215 0.3715122 0.3927304 0.4343784 0.4703068 0.4786888 0.4892559 0.4947117 0.5090785 0.5149754 0.5491419 0.6424000 0.6559923 0.6756775 0.6994528 0.7171316 0.7937760 0.8474402 0.8934478 0.9166017 1.0349065 1.0586178 1.1744958 1.1932862 1.2277159 1.2909394 1.3229669 1.4082497 1.4305742 1.4864294 1.5030118 1.5310845 1.5414083 1.5444292 1.5809090 1.5945510 1.6389156 1.6917143 1.7165776 1.7675244 1.8118271 1.8265205 1.8722183 1.9009191 1.9339777 1.9836119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.37778 340 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5141938 -6.5141884 -6.5141842 -6.5119870 -6.5119852 -6.5116618 -6.5116564 -6.5045519 -6.5045375 -6.5045272 -6.5044963 -5.7618579 -5.7618561 -3.3047422 -3.3047390 -3.2771337 -3.2771318 -3.2564219 -3.2564216 -1.5119303 -1.5116167 -1.5106540 -1.5105313 -1.5077264 -1.5071124 -1.5044744 -1.5043898 -1.5041481 -1.5038989 -1.5023913 -1.5023275 -1.5022234 -1.5018564 -1.5001939 -1.4999181 -1.4989012 -1.4982403 -1.4969119 -1.4964233 -0.1731265 -0.0439735 0.0194132 0.0383198 0.2396544 0.3163684 0.3320575 0.3478020 0.3765726 0.3848622 0.4317365 0.4646844 0.4744084 0.4866441 0.4919493 0.5048671 0.5175484 0.5480767 0.6445620 0.6548290 0.6762288 0.7028136 0.7206911 0.7769515 0.8353669 0.8761042 0.9039610 1.0103270 1.0657524 1.1834418 1.2050568 1.2417040 1.2682810 1.3302465 1.4052235 1.4196985 1.4855857 1.5036440 1.5100870 1.5320780 1.5465194 1.5865717 1.6012240 1.6460138 1.6714706 1.6990081 1.7504794 1.7991781 1.8340364 1.8769731 1.8891416 1.9307023 1.9716976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.40000 341 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142125 -6.5142014 -6.5141965 -6.5141861 -6.5119889 -6.5119869 -6.5116630 -6.5116547 -6.5045513 -6.5045359 -6.5045261 -6.5045014 -5.7618546 -5.7618531 -3.3047966 -3.3047934 -3.2771289 -3.2771265 -3.2564183 -3.2564169 -1.5119961 -1.5116320 -1.5105876 -1.5105031 -1.5078171 -1.5072050 -1.5045794 -1.5045028 -1.5043172 -1.5040306 -1.5023484 -1.5021343 -1.5018677 -1.5016810 -1.4999422 -1.4997712 -1.4988604 -1.4982555 -1.4968870 -1.4964461 -0.1566425 -0.0426860 0.0289258 0.0466983 0.2299756 0.3159216 0.3209522 0.3484852 0.3658822 0.3935447 0.4316471 0.4579306 0.4697745 0.4834946 0.4894990 0.4998825 0.5214084 0.5468174 0.6466142 0.6544177 0.6794626 0.7080506 0.7248358 0.7619711 0.8235941 0.8583826 0.8937695 0.9867189 1.0756506 1.1948580 1.2184992 1.2448743 1.2571081 1.3380137 1.3928504 1.4113938 1.4744405 1.4921900 1.5042665 1.5279203 1.5552865 1.5956897 1.6119398 1.6470008 1.6570963 1.6835637 1.7336657 1.7779376 1.8346956 1.8612610 1.8850376 1.9456560 1.9696376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.42222 342 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142085 -6.5142055 -6.5141947 -6.5119895 -6.5119871 -6.5116634 -6.5116554 -6.5045492 -6.5045352 -6.5045260 -6.5045063 -5.7618519 -5.7618508 -3.3048419 -3.3048394 -3.2771247 -3.2771226 -3.2564152 -3.2564132 -1.5120326 -1.5117104 -1.5105118 -1.5104476 -1.5078891 -1.5073563 -1.5046686 -1.5045785 -1.5044795 -1.5042190 -1.5022989 -1.5020933 -1.5015636 -1.5014438 -1.4997552 -1.4996273 -1.4987853 -1.4983047 -1.4968393 -1.4965494 -0.1398016 -0.0452990 0.0381340 0.0537811 0.2251913 0.2978013 0.3189530 0.3468447 0.3641627 0.4051809 0.4325423 0.4506733 0.4646552 0.4792875 0.4875066 0.4951712 0.5255419 0.5453354 0.6484540 0.6543916 0.6845268 0.7146971 0.7290489 0.7495185 0.8121359 0.8410384 0.8873852 0.9645463 1.0878993 1.2072893 1.2202087 1.2356245 1.2731398 1.3423554 1.3806511 1.3995126 1.4557288 1.4793602 1.5036280 1.5353512 1.5657042 1.6063210 1.6184020 1.6346401 1.6571018 1.6736503 1.7180634 1.7571260 1.8324483 1.8448962 1.8753138 1.9323481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.44444 343 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142180 -6.5142152 -6.5142030 -6.5119911 -6.5119875 -6.5116636 -6.5116549 -6.5045484 -6.5045366 -6.5045240 -6.5045084 -5.7618498 -5.7618491 -3.3048764 -3.3048751 -3.2771206 -3.2771196 -3.2564122 -3.2564104 -1.5120539 -1.5118646 -1.5104611 -1.5103476 -1.5079428 -1.5075230 -1.5047584 -1.5046434 -1.5045889 -1.5044013 -1.5023050 -1.5021060 -1.5013400 -1.5012523 -1.4996267 -1.4995065 -1.4987177 -1.4983631 -1.4967865 -1.4965722 -0.1228399 -0.0519176 0.0466510 0.0590289 0.2253137 0.2804025 0.3153229 0.3354792 0.3762273 0.4168910 0.4325834 0.4443618 0.4593182 0.4731979 0.4861888 0.4915167 0.5295188 0.5436001 0.6500296 0.6544216 0.6908036 0.7219303 0.7306673 0.7421661 0.8014288 0.8249249 0.8856634 0.9442372 1.1021834 1.1967423 1.2229029 1.2501151 1.2891477 1.3374230 1.3749917 1.3872617 1.4357076 1.4655940 1.5101399 1.5458122 1.5757177 1.6061888 1.6201380 1.6304764 1.6568020 1.6729962 1.7050371 1.7374574 1.8225108 1.8387398 1.8678713 1.9161007 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.09091 0.46667 344 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142217 -6.5142203 -6.5142117 -6.5119916 -6.5119877 -6.5116642 -6.5116559 -6.5045478 -6.5045365 -6.5045226 -6.5045114 -5.7618484 -5.7618479 -3.3049002 -3.3048992 -3.2771185 -3.2771176 -3.2564103 -3.2564086 -1.5120681 -1.5119626 -1.5104092 -1.5102994 -1.5079684 -1.5076860 -1.5047992 -1.5047019 -1.5046544 -1.5045298 -1.5022759 -1.5021199 -1.5011641 -1.5011201 -1.4995237 -1.4994478 -1.4986453 -1.4984256 -1.4967445 -1.4966025 -0.1060795 -0.0620926 0.0538728 0.0619156 0.2298198 0.2646161 0.3125123 0.3257961 0.3896547 0.4255099 0.4298202 0.4430917 0.4543780 0.4652203 0.4855366 0.4891259 0.5331277 0.5415786 0.6512659 0.6543408 0.6977952 0.7222055 0.7322353 0.7428624 0.7926980 0.8113116 0.8887022 0.9263830 1.1182633 1.1754642 1.2358316 1.2636583 1.3034015 1.3271379 1.3630030 1.3887739 1.4186247 1.4524390 1.5209092 1.5538877 1.5820904 1.5973468 1.6212419 1.6299340 1.6624100 1.6747239 1.6966729 1.7199136 1.8106011 1.8374280 1.8663144 1.9013492 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.09091 0.48889 345 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142293 -6.5142265 -6.5142235 -6.5142202 -6.5119920 -6.5119872 -6.5116642 -6.5116592 -6.5045482 -6.5045393 -6.5045227 -6.5045131 -5.7618476 -5.7618475 -3.3049123 -3.3049120 -3.2771169 -3.2771168 -3.2564093 -3.2564089 -1.5120781 -1.5120374 -1.5103899 -1.5102761 -1.5079542 -1.5078318 -1.5048878 -1.5047960 -1.5047133 -1.5046004 -1.5022569 -1.5021317 -1.5010803 -1.5010592 -1.4994408 -1.4994185 -1.4985939 -1.4985017 -1.4967209 -1.4966377 -0.0899571 -0.0750495 0.0590406 0.0621319 0.2375018 0.2514182 0.3113908 0.3200489 0.4017800 0.4179620 0.4361365 0.4472699 0.4508771 0.4562841 0.4853462 0.4878954 0.5362377 0.5392778 0.6520282 0.6541767 0.7048086 0.7150702 0.7385601 0.7436540 0.7879302 0.8026076 0.8952418 0.9124387 1.1359375 1.1550745 1.2449384 1.2720446 1.3103460 1.3232392 1.3507843 1.3942539 1.4082532 1.4434563 1.5315679 1.5533852 1.5856933 1.5954581 1.6128621 1.6362815 1.6644122 1.6803087 1.6924114 1.7073380 1.8035923 1.8361510 1.8696638 1.8904384 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.00000 346 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140973 -6.5140503 -6.5140471 -6.5119955 -6.5119829 -6.5116782 -6.5116726 -6.5045860 -6.5045841 -6.5045594 -6.5044656 -5.7619186 -5.7619135 -3.3037019 -3.3036928 -3.2772334 -3.2772288 -3.2565119 -3.2565102 -1.5164373 -1.5158454 -1.5102701 -1.5100949 -1.5090667 -1.5077241 -1.5055774 -1.5046974 -1.5035057 -1.5032081 -1.5027984 -1.5021099 -1.5020897 -1.5018906 -1.5012535 -1.5010054 -1.4996881 -1.4982714 -1.4976727 -1.4964223 -0.3184773 -0.1582354 -0.0797415 -0.0665222 0.1759092 0.2495817 0.3329381 0.3558326 0.4429268 0.4678027 0.4962522 0.4975030 0.5134575 0.5162808 0.5245874 0.5429025 0.5549119 0.5597790 0.7012227 0.7577482 0.8083253 0.8984359 0.9199175 0.9345787 1.0314528 1.0485622 1.0865011 1.1297032 1.1699760 1.2456472 1.2673645 1.3072344 1.3420102 1.3481856 1.3747295 1.4017041 1.4134831 1.4685276 1.4746131 1.4890299 1.5115283 1.5277010 1.5488086 1.5727369 1.6071221 1.6252067 1.6472036 1.6753914 1.7002538 1.8687352 1.8834154 1.9539743 1.9739459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.04167 0.13636 0.02222 347 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140938 -6.5140510 -6.5140481 -6.5119953 -6.5119836 -6.5116791 -6.5116713 -6.5045856 -6.5045833 -6.5045597 -6.5044654 -5.7619182 -5.7619132 -3.3037071 -3.3036986 -3.2772327 -3.2772283 -3.2565113 -3.2565096 -1.5164018 -1.5157618 -1.5102178 -1.5100498 -1.5090831 -1.5077595 -1.5056011 -1.5047114 -1.5034899 -1.5031972 -1.5027917 -1.5021041 -1.5020943 -1.5018984 -1.5012665 -1.5010356 -1.4996795 -1.4982704 -1.4976629 -1.4964206 -0.3179451 -0.1577562 -0.0793069 -0.0660867 0.1764689 0.2500577 0.3333278 0.3559885 0.4431007 0.4676326 0.4963765 0.4976464 0.5133050 0.5160473 0.5246586 0.5424234 0.5547851 0.5597767 0.7011139 0.7534781 0.8084639 0.8977104 0.9160215 0.9347651 1.0250305 1.0411765 1.0871864 1.1356800 1.1694047 1.2485453 1.2713204 1.3125282 1.3356220 1.3473396 1.3749153 1.4027191 1.4131835 1.4660731 1.4714596 1.4886326 1.5130558 1.5170634 1.5563849 1.5752577 1.6097070 1.6246501 1.6596368 1.6718810 1.7104997 1.8568624 1.8975341 1.9528340 1.9696062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.04444 348 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5140956 -6.5140531 -6.5140514 -6.5119952 -6.5119832 -6.5116797 -6.5116737 -6.5045860 -6.5045835 -6.5045595 -6.5044661 -5.7619172 -5.7619122 -3.3037247 -3.3037160 -3.2772310 -3.2772267 -3.2565099 -3.2565083 -1.5163054 -1.5156784 -1.5100834 -1.5098943 -1.5091263 -1.5077894 -1.5056771 -1.5047711 -1.5034512 -1.5031711 -1.5028135 -1.5021057 -1.5020915 -1.5020061 -1.5013177 -1.5010835 -1.4996694 -1.4982719 -1.4976525 -1.4964194 -0.3163494 -0.1563203 -0.0780051 -0.0647821 0.1781463 0.2514832 0.3344872 0.3564498 0.4436123 0.4671327 0.4966981 0.4980353 0.5129071 0.5153480 0.5248490 0.5408354 0.5544429 0.5597331 0.7006569 0.7418479 0.8088408 0.8912855 0.9095106 0.9353223 1.0078105 1.0214420 1.0889634 1.1521514 1.1670956 1.2530318 1.2849454 1.3170643 1.3261979 1.3454065 1.3729686 1.4056787 1.4152928 1.4606852 1.4613438 1.4939530 1.4960194 1.5155109 1.5638514 1.5817263 1.6208762 1.6273678 1.6715234 1.6926532 1.7230420 1.8506011 1.9128136 1.9448609 1.9560624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.06667 349 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141018 -6.5140579 -6.5140551 -6.5119948 -6.5119829 -6.5116763 -6.5116731 -6.5045838 -6.5045814 -6.5045584 -6.5044665 -5.7619155 -5.7619105 -3.3037536 -3.3037448 -3.2772281 -3.2772238 -3.2565072 -3.2565058 -1.5161395 -1.5155278 -1.5098747 -1.5097011 -1.5092200 -1.5078773 -1.5057610 -1.5048534 -1.5033900 -1.5031256 -1.5027477 -1.5021759 -1.5021112 -1.5020637 -1.5013707 -1.5011403 -1.4996499 -1.4982583 -1.4976290 -1.4963913 -0.3136916 -0.1539324 -0.0758417 -0.0626130 0.1809355 0.2538518 0.3363897 0.3571991 0.4444381 0.4663263 0.4971379 0.4985350 0.5123336 0.5142800 0.5251085 0.5376813 0.5539974 0.5596052 0.6991362 0.7261313 0.8093378 0.8729259 0.9089239 0.9358859 0.9840121 0.9939871 1.0913732 1.1578997 1.1799073 1.2553706 1.2973136 1.3070415 1.3309294 1.3375743 1.3728289 1.4118862 1.4205891 1.4462490 1.4642458 1.4828544 1.4895479 1.5250244 1.5565193 1.5898376 1.6356213 1.6473709 1.6924149 1.7026201 1.7472609 1.8582631 1.9197594 1.9235449 1.9472985 1.9902406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.08889 350 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141230 -6.5141060 -6.5140627 -6.5140622 -6.5119936 -6.5119829 -6.5116763 -6.5116719 -6.5045813 -6.5045790 -6.5045572 -6.5044665 -5.7619132 -5.7619084 -3.3037928 -3.3037853 -3.2772237 -3.2772201 -3.2565038 -3.2565024 -1.5159353 -1.5152945 -1.5095669 -1.5094311 -1.5093280 -1.5080012 -1.5058648 -1.5049605 -1.5033047 -1.5030800 -1.5026833 -1.5022731 -1.5021314 -1.5021248 -1.5014596 -1.5012451 -1.4996314 -1.4982324 -1.4975573 -1.4963828 -0.3099740 -0.1506015 -0.0728262 -0.0595881 0.1848260 0.2571529 0.3389813 0.3582112 0.4455371 0.4652331 0.4975940 0.4988827 0.5112299 0.5133518 0.5253712 0.5323449 0.5535720 0.5593071 0.6931347 0.7127261 0.8096672 0.8480497 0.9113867 0.9341273 0.9589165 0.9628146 1.0940451 1.1455570 1.2101480 1.2557804 1.2826698 1.3076387 1.3265952 1.3368892 1.3771300 1.4085708 1.4333225 1.4406796 1.4603617 1.4897583 1.4916344 1.5370968 1.5415596 1.5959876 1.6567925 1.6767622 1.6841489 1.7334612 1.7844070 1.8618164 1.9067833 1.9237417 1.9346420 1.9711826 1.9965090 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 95 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)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.11111 351 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141139 -6.5140723 -6.5140689 -6.5119915 -6.5119827 -6.5116755 -6.5116728 -6.5045792 -6.5045774 -6.5045558 -6.5044664 -5.7619103 -5.7619057 -3.3038426 -3.3038353 -3.2772191 -3.2772153 -3.2564994 -3.2564980 -1.5156773 -1.5150570 -1.5094770 -1.5092063 -1.5090868 -1.5081622 -1.5059811 -1.5051065 -1.5032126 -1.5030354 -1.5026066 -1.5023702 -1.5022486 -1.5021494 -1.5015515 -1.5013414 -1.4995913 -1.4982564 -1.4975171 -1.4963498 -0.3052007 -0.1463410 -0.0689746 -0.0557204 0.1898040 0.2613698 0.3421729 0.3594630 0.4468417 0.4638393 0.4976937 0.4990359 0.5084746 0.5133743 0.5244170 0.5257123 0.5532325 0.5586947 0.6792435 0.7078151 0.8085641 0.8214029 0.9145244 0.9182045 0.9295026 0.9478985 1.0965212 1.1269898 1.2347300 1.2588494 1.2751643 1.2839071 1.3195912 1.3393431 1.3807894 1.4001174 1.4426076 1.4466466 1.4613673 1.5011784 1.5143906 1.5294174 1.5522223 1.5981708 1.6552572 1.6875744 1.7234872 1.7667737 1.8233357 1.8402736 1.9003125 1.9155382 1.9334827 1.9591250 1.9891885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.13333 352 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141348 -6.5141229 -6.5140810 -6.5140793 -6.5119915 -6.5119836 -6.5116750 -6.5116723 -6.5045771 -6.5045754 -6.5045548 -6.5044679 -5.7619070 -5.7619024 -3.3039015 -3.3038943 -3.2772136 -3.2772098 -3.2564944 -3.2564932 -1.5153533 -1.5147792 -1.5096316 -1.5087846 -1.5086709 -1.5083756 -1.5061190 -1.5052561 -1.5031390 -1.5029828 -1.5025078 -1.5024988 -1.5023696 -1.5021963 -1.5016697 -1.5014642 -1.4995547 -1.4982493 -1.4974729 -1.4963467 -0.2993768 -0.1411697 -0.0643080 -0.0510274 0.1958494 0.2664798 0.3458071 0.3609549 0.4482404 0.4621121 0.4967429 0.4988895 0.5022239 0.5134873 0.5168631 0.5256970 0.5529683 0.5576027 0.6642746 0.7067636 0.7902000 0.8099822 0.8906429 0.8956877 0.9203108 0.9476086 1.0962268 1.1058177 1.2344275 1.2502987 1.2688388 1.2914127 1.3058092 1.3340424 1.3801809 1.3949340 1.4424393 1.4587987 1.4783865 1.5180562 1.5226959 1.5389954 1.5780688 1.5960776 1.6383081 1.7226836 1.7634807 1.7929743 1.8114259 1.8586813 1.8826726 1.8963954 1.9482671 1.9557286 1.9860658 1.9994269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.15556 353 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141289 -6.5140867 -6.5140843 -6.5119870 -6.5119807 -6.5116726 -6.5116687 -6.5045717 -6.5045699 -6.5045507 -6.5044681 -5.7619031 -5.7618986 -3.3039675 -3.3039603 -3.2772068 -3.2772034 -3.2564884 -3.2564868 -1.5149501 -1.5144328 -1.5097656 -1.5085223 -1.5082442 -1.5081661 -1.5062244 -1.5053891 -1.5031037 -1.5028400 -1.5026286 -1.5024029 -1.5023742 -1.5022207 -1.5017466 -1.5015152 -1.4994871 -1.4982326 -1.4973995 -1.4963049 -0.2925094 -0.1351135 -0.0588547 -0.0455328 0.2029374 0.2724521 0.3495912 0.3627758 0.4495094 0.4600282 0.4860837 0.4953200 0.5004041 0.5104784 0.5161374 0.5255417 0.5527203 0.5558613 0.6522849 0.7067162 0.7629484 0.8049727 0.8592269 0.8696964 0.9246804 0.9489608 1.0751700 1.1012480 1.2246796 1.2266971 1.2681680 1.2747425 1.3063090 1.3480326 1.3733777 1.3967927 1.4436014 1.4662116 1.5064507 1.5161327 1.5341671 1.5564637 1.5995125 1.6127176 1.6348516 1.7519647 1.7805372 1.7988146 1.8111234 1.8579215 1.8731160 1.9059672 1.9536131 1.9557418 1.9814350 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 96 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 1179.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.17778 354 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141380 -6.5141329 -6.5140983 -6.5140915 -6.5119867 -6.5119807 -6.5116699 -6.5116664 -6.5045689 -6.5045664 -6.5045482 -6.5044696 -5.7618988 -5.7618945 -3.3040402 -3.3040335 -3.2771998 -3.2771963 -3.2564820 -3.2564803 -1.5144642 -1.5140825 -1.5099380 -1.5087549 -1.5077117 -1.5076050 -1.5063544 -1.5055311 -1.5031637 -1.5028037 -1.5026267 -1.5024385 -1.5024029 -1.5021302 -1.5018867 -1.5015779 -1.4994297 -1.4982227 -1.4973369 -1.4962993 -0.2846079 -0.1282086 -0.0526542 -0.0392694 0.2110343 0.2792399 0.3529713 0.3651882 0.4499650 0.4578640 0.4654334 0.4932966 0.5003592 0.5080953 0.5169923 0.5249249 0.5521296 0.5536191 0.6439837 0.7070302 0.7372539 0.7941676 0.8270816 0.8523836 0.9289825 0.9498422 1.0482618 1.0990520 1.2056159 1.2112768 1.2525916 1.2675472 1.2916670 1.3508398 1.3938345 1.4071081 1.4466554 1.4716811 1.5088492 1.5258433 1.5385828 1.5753135 1.6186826 1.6373875 1.6593350 1.7397663 1.7820628 1.7952943 1.8293739 1.8607749 1.8646232 1.9252900 1.9529987 1.9711168 1.9789095 1.9985412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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= 0.04167 0.13636 0.20000 355 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141398 -6.5141055 -6.5141043 -6.5119855 -6.5119798 -6.5116694 -6.5116656 -6.5045674 -6.5045637 -6.5045455 -6.5044715 -5.7618943 -5.7618902 -3.3041184 -3.3041120 -3.2771924 -3.2771889 -3.2564756 -3.2564737 -1.5140153 -1.5137283 -1.5101254 -1.5089750 -1.5071142 -1.5070388 -1.5065230 -1.5056954 -1.5032651 -1.5029944 -1.5025435 -1.5025414 -1.5023661 -1.5021140 -1.5019148 -1.5016281 -1.4994015 -1.4982227 -1.4972669 -1.4962716 -0.2756847 -0.1205039 -0.0457586 -0.0322793 0.2200985 0.2867736 0.3551131 0.3685881 0.4416404 0.4478382 0.4568860 0.4912510 0.4993611 0.5069488 0.5173545 0.5233945 0.5493918 0.5526849 0.6389013 0.7070517 0.7149760 0.7769993 0.7963119 0.8434870 0.9322416 0.9489413 1.0223859 1.0929465 1.1865352 1.1985085 1.2331284 1.2593254 1.2808951 1.3422486 1.4058362 1.4426074 1.4524753 1.4759100 1.4923019 1.5302534 1.5478078 1.6049101 1.6312544 1.6675082 1.6899808 1.7186156 1.7669552 1.7875051 1.8307447 1.8704006 1.8775694 1.9382608 1.9463635 1.9790997 1.9941579 1.9992502 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 95 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 1167.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.22222 356 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141591 -6.5141416 -6.5141183 -6.5141163 -6.5119888 -6.5119810 -6.5116682 -6.5116652 -6.5045671 -6.5045596 -6.5045434 -6.5044755 -5.7618896 -5.7618857 -3.3041992 -3.3041941 -3.2771845 -3.2771816 -3.2564676 -3.2564670 -1.5135608 -1.5133534 -1.5103272 -1.5092391 -1.5067311 -1.5065008 -1.5064019 -1.5058837 -1.5034156 -1.5031732 -1.5026834 -1.5025349 -1.5023315 -1.5021204 -1.5017262 -1.5016331 -1.4993620 -1.4982097 -1.4972717 -1.4963382 -0.2657551 -0.1120672 -0.0382373 -0.0246174 0.2300729 0.2949289 0.3551759 0.3729977 0.4171680 0.4420340 0.4573560 0.4893935 0.4973468 0.5065561 0.5166204 0.5204509 0.5455981 0.5523322 0.6362664 0.6945725 0.7091120 0.7576808 0.7677393 0.8391137 0.9325911 0.9450359 1.0003784 1.0825239 1.1662878 1.1929800 1.2151619 1.2413017 1.2790856 1.3377903 1.4134509 1.4506392 1.4616156 1.4798297 1.5025533 1.5361762 1.5543273 1.6202916 1.6547917 1.6742010 1.7036472 1.7142252 1.7603346 1.7931657 1.8180330 1.8600501 1.9064395 1.9249489 1.9715137 1.9762357 1.9980475 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 95 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= 0.04167 0.13636 0.24444 357 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141697 -6.5141502 -6.5141330 -6.5141278 -6.5119880 -6.5119807 -6.5116671 -6.5116634 -6.5045654 -6.5045560 -6.5045405 -6.5044776 -5.7618848 -5.7618811 -3.3042843 -3.3042786 -3.2771762 -3.2771737 -3.2564606 -3.2564599 -1.5131665 -1.5129881 -1.5105040 -1.5095088 -1.5068953 -1.5061180 -1.5058820 -1.5057630 -1.5035858 -1.5033599 -1.5029072 -1.5025340 -1.5024712 -1.5020010 -1.5016077 -1.5014623 -1.4992971 -1.4982078 -1.4972145 -1.4963369 -0.2548397 -0.1029943 -0.0301824 -0.0163541 0.2408810 0.3034217 0.3517924 0.3777744 0.3950549 0.4330261 0.4580738 0.4877358 0.4947804 0.5059364 0.5129240 0.5174987 0.5418223 0.5519620 0.6353705 0.6797988 0.7097150 0.7399817 0.7421522 0.8357858 0.9248076 0.9401468 0.9846952 1.0694972 1.1464198 1.1938017 1.1996835 1.2200347 1.2812488 1.3364039 1.4207867 1.4306029 1.4645062 1.4896377 1.5333168 1.5440838 1.5661472 1.6249656 1.6467582 1.6791863 1.6910721 1.7259556 1.7852747 1.7891515 1.8385989 1.8414490 1.8972838 1.9320390 1.9708714 1.9856397 1.9981444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.26667 358 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141574 -6.5141448 -6.5141402 -6.5119901 -6.5119820 -6.5116668 -6.5116618 -6.5045636 -6.5045536 -6.5045382 -6.5044816 -5.7618800 -5.7618765 -3.3043702 -3.3043632 -3.2771688 -3.2771659 -3.2564539 -3.2564527 -1.5127927 -1.5126569 -1.5107152 -1.5097715 -1.5070696 -1.5062972 -1.5052807 -1.5051398 -1.5037760 -1.5035343 -1.5031372 -1.5027111 -1.5024666 -1.5019502 -1.5014542 -1.5012181 -1.4992382 -1.4982098 -1.4972062 -1.4963591 -0.2429646 -0.0934206 -0.0217153 -0.0075810 0.2524041 0.3111894 0.3423330 0.3773437 0.3851034 0.4208921 0.4581703 0.4858924 0.4919929 0.5030545 0.5074990 0.5154922 0.5381679 0.5514980 0.6356802 0.6689371 0.7094301 0.7208374 0.7263050 0.8314901 0.9082576 0.9353872 0.9741186 1.0563067 1.1280664 1.1861043 1.1960204 1.2043132 1.2849663 1.3347420 1.4087141 1.4280182 1.4714427 1.4966196 1.5455489 1.5493376 1.5891963 1.6237864 1.6429751 1.6602733 1.6709888 1.7538901 1.7792474 1.8163378 1.8270173 1.8766481 1.8834991 1.9279825 1.9558136 1.9863713 1.9948836 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: 206.757899999619 Maximum CPU time: 205.440000000000