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 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.26667 2865 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141650 -6.5141555 -6.5141422 -6.5141382 -6.5119886 -6.5119854 -6.5116699 -6.5116663 -6.5045752 -6.5045689 -6.5045099 -6.5044935 -5.7618784 -5.7618778 -3.3043660 -3.3043657 -3.2771697 -3.2771689 -3.2564545 -3.2564538 -1.5127008 -1.5126608 -1.5103207 -1.5101294 -1.5068550 -1.5065558 -1.5052652 -1.5052001 -1.5036339 -1.5034900 -1.5029969 -1.5028747 -1.5025252 -1.5022537 -1.5011828 -1.5010959 -1.4989528 -1.4988025 -1.4968843 -1.4967660 -0.1907052 -0.1487468 -0.0478149 -0.0263687 0.2673192 0.2864981 0.3738401 0.3972583 0.4168234 0.4413591 0.4652190 0.4734568 0.4860330 0.5001064 0.5158960 0.5202649 0.5495939 0.5544121 0.6663761 0.6857889 0.6960395 0.7240121 0.7844717 0.7973401 0.8522248 0.8893668 1.0101316 1.0547949 1.0690937 1.1246578 1.1587958 1.2610666 1.2812569 1.3008826 1.3423747 1.3878797 1.4465891 1.4658606 1.5053155 1.5232320 1.5949058 1.6331283 1.6781130 1.6966183 1.7427001 1.7783718 1.7920474 1.8470717 1.8582417 1.8666083 1.8876340 1.9985770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.28889 2866 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141666 -6.5141545 -6.5141453 -6.5119859 -6.5119811 -6.5116693 -6.5116647 -6.5045755 -6.5045661 -6.5045059 -6.5044903 -5.7618737 -5.7618730 -3.3044500 -3.3044482 -3.2771617 -3.2771611 -3.2564474 -3.2564461 -1.5123554 -1.5122876 -1.5105299 -1.5102824 -1.5069949 -1.5067127 -1.5047267 -1.5046431 -1.5037418 -1.5036006 -1.5031897 -1.5030454 -1.5024628 -1.5022154 -1.5009258 -1.5008357 -1.4988938 -1.4987368 -1.4968838 -1.4967501 -0.1787929 -0.1379145 -0.0367214 -0.0164451 0.2749259 0.2909838 0.3680637 0.3806916 0.4067123 0.4249654 0.4584533 0.4664129 0.4854774 0.5001689 0.5105600 0.5152948 0.5504787 0.5540798 0.6642485 0.6775216 0.6905454 0.7233900 0.7843149 0.7999135 0.8526345 0.8856263 1.0101979 1.0535387 1.0656433 1.1176633 1.1350930 1.2542659 1.2653815 1.2964996 1.3345179 1.3653223 1.4259084 1.4436078 1.4808477 1.5237742 1.5781360 1.6407672 1.7114467 1.7214638 1.7346210 1.7717088 1.7997272 1.8424737 1.8841810 1.8897433 1.9140099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.31111 2867 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141840 -6.5141770 -6.5141649 -6.5141590 -6.5119858 -6.5119797 -6.5116681 -6.5116640 -6.5045773 -6.5045646 -6.5045024 -6.5044869 -5.7618691 -5.7618684 -3.3045305 -3.3045297 -3.2771541 -3.2771533 -3.2564399 -3.2564396 -1.5120696 -1.5119820 -1.5107051 -1.5104998 -1.5071465 -1.5069110 -1.5043095 -1.5042070 -1.5038186 -1.5036443 -1.5033737 -1.5032366 -1.5023970 -1.5021897 -1.5006727 -1.5005862 -1.4988356 -1.4986988 -1.4968567 -1.4967655 -0.1661836 -0.1266160 -0.0251490 -0.0063165 0.2791200 0.2931665 0.3589635 0.3679970 0.3983684 0.4075792 0.4512863 0.4584343 0.4861165 0.4992557 0.5063924 0.5101457 0.5503614 0.5547982 0.6617618 0.6714479 0.6895982 0.7245263 0.7817585 0.8049371 0.8511604 0.8838065 1.0106137 1.0531948 1.0647828 1.1039497 1.1220583 1.2263061 1.2662059 1.2915051 1.3232314 1.3540518 1.4061167 1.4218441 1.4567024 1.5289095 1.5555832 1.6464396 1.6920908 1.7326778 1.7592721 1.7811999 1.8170170 1.8330193 1.9000326 1.9288184 1.9523074 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)) : 0.010 11482.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.33333 2868 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141986 -6.5141888 -6.5141703 -6.5141660 -6.5119842 -6.5119793 -6.5116680 -6.5116652 -6.5045780 -6.5045653 -6.5044993 -6.5044853 -5.7618648 -5.7618642 -3.3046073 -3.3046064 -3.2771470 -3.2771463 -3.2564336 -3.2564331 -1.5118045 -1.5116965 -1.5108571 -1.5106855 -1.5073134 -1.5071120 -1.5042312 -1.5041100 -1.5038306 -1.5036299 -1.5032416 -1.5031708 -1.5023298 -1.5021490 -1.5004123 -1.5003291 -1.4988001 -1.4986590 -1.4968683 -1.4967876 -0.1529864 -0.1150320 -0.0132888 0.0037456 0.2764602 0.2926350 0.3514600 0.3576940 0.3882784 0.3945557 0.4444159 0.4506310 0.4867844 0.4962503 0.5045852 0.5054670 0.5497286 0.5557203 0.6598321 0.6673438 0.6919433 0.7251697 0.7777295 0.8119115 0.8482238 0.8843590 1.0121821 1.0504540 1.0639552 1.0928726 1.1141537 1.1998856 1.2647345 1.2827791 1.3066650 1.3535838 1.3851518 1.4082264 1.4345308 1.5311224 1.5369073 1.6504233 1.6689458 1.7110842 1.7770435 1.8033810 1.8212807 1.8672033 1.9108164 1.9713574 1.9848266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.35556 2869 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5142048 -6.5141745 -6.5141726 -6.5119827 -6.5119783 -6.5116666 -6.5116659 -6.5045768 -6.5045668 -6.5044966 -6.5044821 -5.7618608 -5.7618602 -3.3046781 -3.3046768 -3.2771405 -3.2771396 -3.2564280 -3.2564272 -1.5116332 -1.5114726 -1.5109919 -1.5107740 -1.5074221 -1.5073008 -1.5043306 -1.5042204 -1.5039047 -1.5037879 -1.5028163 -1.5027864 -1.5022439 -1.5020800 -1.5001514 -1.5000837 -1.4987416 -1.4986188 -1.4968932 -1.4967927 -0.1393509 -0.1034142 -0.0014023 0.0133783 0.2672205 0.2877956 0.3448933 0.3514533 0.3707561 0.3936637 0.4384138 0.4437634 0.4865964 0.4922779 0.5015864 0.5041533 0.5488864 0.5563200 0.6588961 0.6650056 0.6957101 0.7244201 0.7732174 0.8204299 0.8454859 0.8860964 1.0149937 1.0401940 1.0645623 1.0925006 1.1056920 1.1762532 1.2625059 1.2666533 1.2943176 1.3511235 1.3645689 1.4058355 1.4169837 1.5076145 1.5458394 1.6360875 1.6634017 1.6881996 1.7778348 1.7900587 1.8691557 1.9030612 1.9288924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.37778 2870 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142149 -6.5142074 -6.5141791 -6.5141749 -6.5119791 -6.5119750 -6.5116676 -6.5116655 -6.5045773 -6.5045674 -6.5044930 -6.5044798 -5.7618571 -5.7618567 -3.3047407 -3.3047402 -3.2771346 -3.2771335 -3.2564228 -3.2564219 -1.5115384 -1.5112905 -1.5110105 -1.5107594 -1.5075343 -1.5074566 -1.5044307 -1.5043418 -1.5040132 -1.5039468 -1.5024524 -1.5023822 -1.5020742 -1.5019912 -1.4999003 -1.4998171 -1.4986945 -1.4986211 -1.4968924 -1.4967836 -0.1254824 -0.0921140 0.0101536 0.0221259 0.2552078 0.2791115 0.3292226 0.3522737 0.3581077 0.3977994 0.4336088 0.4381351 0.4846634 0.4883880 0.4992642 0.5036125 0.5479739 0.5563985 0.6588413 0.6640212 0.6993714 0.7225037 0.7691798 0.8301910 0.8439454 0.8876285 1.0181887 1.0276591 1.0661093 1.0946740 1.0997722 1.1569584 1.2441648 1.2625956 1.2848675 1.3357204 1.3526577 1.4072174 1.4115838 1.4859548 1.5558742 1.6122079 1.6558166 1.6773801 1.7635905 1.7884095 1.9164284 1.9199594 1.9643132 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.40000 2871 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142178 -6.5141839 -6.5141832 -6.5119772 -6.5119731 -6.5116682 -6.5116648 -6.5045769 -6.5045676 -6.5044895 -6.5044783 -5.7618540 -5.7618537 -3.3047957 -3.3047951 -3.2771295 -3.2771283 -3.2564182 -3.2564173 -1.5115454 -1.5112991 -1.5109472 -1.5106693 -1.5076587 -1.5076186 -1.5045194 -1.5044589 -1.5041523 -1.5040860 -1.5023135 -1.5021080 -1.5018419 -1.5017890 -1.4996586 -1.4996175 -1.4986631 -1.4985711 -1.4968930 -1.4967911 -0.1116688 -0.0816220 0.0209081 0.0294792 0.2437535 0.2694412 0.3118404 0.3343230 0.3675918 0.4048439 0.4300803 0.4337015 0.4808675 0.4845476 0.4982474 0.5027775 0.5471423 0.5559147 0.6593614 0.6639266 0.7016243 0.7200938 0.7671057 0.8393754 0.8443903 0.8883166 1.0152540 1.0230693 1.0662764 1.0852210 1.1078968 1.1437359 1.2236584 1.2558996 1.2802603 1.3179771 1.3402515 1.4098140 1.4158140 1.4700367 1.5651497 1.5895002 1.6344287 1.6803685 1.7488231 1.7870240 1.9296584 1.9610579 1.9921831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.42222 2872 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142238 -6.5141933 -6.5141870 -6.5119771 -6.5119750 -6.5116690 -6.5116671 -6.5045777 -6.5045688 -6.5044888 -6.5044787 -5.7618516 -5.7618512 -3.3048413 -3.3048405 -3.2771253 -3.2771247 -3.2564145 -3.2564141 -1.5115887 -1.5114042 -1.5108383 -1.5106144 -1.5077647 -1.5077301 -1.5046118 -1.5045575 -1.5043039 -1.5041537 -1.5022819 -1.5020683 -1.5015760 -1.5015293 -1.4994932 -1.4994424 -1.4986546 -1.4985511 -1.4969002 -1.4968251 -0.0983088 -0.0726061 0.0302901 0.0350058 0.2349639 0.2613387 0.2942667 0.3165289 0.3785824 0.4130563 0.4277940 0.4303632 0.4759533 0.4803240 0.4979043 0.5016568 0.5465644 0.5549362 0.6601633 0.6643223 0.7020606 0.7172919 0.7686313 0.8387550 0.8537203 0.8885372 1.0085531 1.0234677 1.0632768 1.0779017 1.1184250 1.1365077 1.2056396 1.2434947 1.2763657 1.3089520 1.3260608 1.4100085 1.4205318 1.4669499 1.5598528 1.5809299 1.6139651 1.6807833 1.7393177 1.7834391 1.9382998 1.9958748 1.9994729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.44444 2873 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142308 -6.5142295 -6.5141973 -6.5141949 -6.5119785 -6.5119737 -6.5116690 -6.5116672 -6.5045780 -6.5045696 -6.5044892 -6.5044782 -5.7618496 -5.7618493 -3.3048761 -3.3048753 -3.2771221 -3.2771215 -3.2564119 -3.2564112 -1.5116269 -1.5115123 -1.5107357 -1.5105385 -1.5078289 -1.5078062 -1.5046607 -1.5046228 -1.5043568 -1.5043084 -1.5022497 -1.5020375 -1.5013481 -1.5013117 -1.4993591 -1.4992924 -1.4986579 -1.4985620 -1.4969020 -1.4968655 -0.0859575 -0.0659091 0.0376477 0.0386244 0.2299718 0.2565566 0.2778483 0.2997041 0.3895294 0.4201616 0.4267348 0.4288161 0.4705666 0.4755979 0.4978040 0.5004478 0.5463528 0.5536471 0.6609971 0.6648917 0.7016191 0.7138429 0.7741361 0.8332810 0.8647086 0.8890388 1.0042875 1.0212034 1.0552375 1.0791415 1.1282946 1.1333970 1.1920896 1.2295538 1.2667740 1.3083310 1.3177841 1.3954257 1.4342614 1.4756551 1.5401507 1.5768013 1.6065048 1.6743320 1.7379916 1.7777265 1.9467807 1.9928327 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.46667 2874 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142310 -6.5141993 -6.5141969 -6.5119767 -6.5119730 -6.5116668 -6.5116663 -6.5045769 -6.5045694 -6.5044860 -6.5044774 -5.7618482 -5.7618481 -3.3048995 -3.3048990 -3.2771196 -3.2771192 -3.2564096 -3.2564091 -1.5116617 -1.5115581 -1.5106698 -1.5104635 -1.5078728 -1.5078239 -1.5046848 -1.5046606 -1.5044018 -1.5043558 -1.5022234 -1.5020209 -1.5011882 -1.5011539 -1.4992446 -1.4991937 -1.4986288 -1.4985274 -1.4968913 -1.4968199 -0.0753557 -0.0624350 0.0403186 0.0428416 0.2289536 0.2556302 0.2644522 0.2846833 0.3990611 0.4220460 0.4260016 0.4324442 0.4657294 0.4706033 0.4978410 0.4993703 0.5464938 0.5523378 0.6616693 0.6653963 0.7014111 0.7102556 0.7822505 0.8251887 0.8742732 0.8896529 1.0015872 1.0175589 1.0473822 1.0860258 1.1241534 1.1424889 1.1844553 1.2164473 1.2573793 1.2998847 1.3275124 1.3774595 1.4504284 1.4862437 1.5238093 1.5591629 1.6155630 1.6627504 1.7429462 1.7703994 1.9554553 1.9845869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.18182 0.48889 2875 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142365 -6.5142329 -6.5142016 -6.5141992 -6.5119779 -6.5119748 -6.5116679 -6.5116670 -6.5045783 -6.5045717 -6.5044871 -6.5044785 -5.7618475 -5.7618474 -3.3049118 -3.3049112 -3.2771185 -3.2771180 -3.2564095 -3.2564083 -1.5116983 -1.5116047 -1.5106265 -1.5104373 -1.5079027 -1.5078607 -1.5047399 -1.5046835 -1.5044577 -1.5043863 -1.5022490 -1.5020430 -1.5011108 -1.5010804 -1.4992042 -1.4991456 -1.4986584 -1.4985638 -1.4968762 -1.4968337 -0.0674216 -0.0628379 0.0410293 0.0453374 0.2304837 0.2527460 0.2620138 0.2728353 0.4051486 0.4213051 0.4257808 0.4364631 0.4633414 0.4663419 0.4980460 0.4985781 0.5467604 0.5514278 0.6620417 0.6656839 0.7017372 0.7076654 0.7897846 0.8175828 0.8805073 0.8895681 1.0000196 1.0149718 1.0431228 1.0937124 1.1168702 1.1504934 1.1817910 1.2073347 1.2521150 1.2942912 1.3423675 1.3593539 1.4674217 1.4835893 1.5242080 1.5399677 1.6268303 1.6508141 1.7499404 1.7628110 1.9639708 1.9758366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.00000 2876 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140968 -6.5140777 -6.5140761 -6.5140609 -6.5120007 -6.5119966 -6.5116820 -6.5116775 -6.5045882 -6.5045815 -6.5045350 -6.5045089 -5.7619167 -5.7619154 -3.3036974 -3.3036949 -3.2772336 -3.2772321 -3.2565125 -3.2565109 -1.5162286 -1.5161285 -1.5103022 -1.5101679 -1.5085553 -1.5082679 -1.5054411 -1.5052697 -1.5037274 -1.5034896 -1.5026470 -1.5023492 -1.5018545 -1.5018170 -1.5013420 -1.5012731 -1.4992480 -1.4990935 -1.4969589 -1.4967322 -0.2582943 -0.2131719 -0.1265378 -0.0971584 0.2158401 0.2488209 0.3769150 0.4459466 0.4903747 0.4940896 0.4974086 0.4997875 0.5098300 0.5117853 0.5140060 0.5258399 0.5440902 0.5532765 0.7298957 0.7513243 0.8301382 0.8461301 0.8812910 0.9101641 0.9572551 0.9796826 0.9919808 1.0625216 1.1531288 1.1664019 1.2204807 1.2370605 1.3167898 1.3356902 1.4191425 1.4324650 1.4546273 1.4866039 1.5172587 1.5216073 1.6087376 1.6162239 1.6749226 1.7045695 1.7319905 1.7748769 1.8051334 1.8176849 1.8401148 1.8546480 1.8819976 1.8898265 1.9039942 1.9136547 1.9376584 1.9398314 1.9970274 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3303.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.02222 2877 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140969 -6.5140823 -6.5140796 -6.5140680 -6.5120009 -6.5119964 -6.5116825 -6.5116785 -6.5045880 -6.5045822 -6.5045350 -6.5045097 -5.7619164 -5.7619152 -3.3037044 -3.3037014 -3.2772331 -3.2772319 -3.2565120 -3.2565105 -1.5162349 -1.5161207 -1.5102525 -1.5101810 -1.5085876 -1.5083027 -1.5054767 -1.5052898 -1.5037264 -1.5034815 -1.5026541 -1.5023481 -1.5019014 -1.5018859 -1.5013391 -1.5012949 -1.4992555 -1.4990882 -1.4969643 -1.4967132 -0.2577847 -0.2126896 -0.1260339 -0.0966842 0.2163281 0.2492685 0.3770515 0.4458843 0.4876157 0.4953505 0.4964319 0.5015374 0.5091370 0.5106510 0.5154849 0.5266777 0.5443299 0.5532714 0.7300355 0.7514459 0.8285213 0.8425292 0.8810786 0.9041469 0.9510465 0.9806400 0.9858702 1.0633083 1.1604966 1.1731483 1.2214071 1.2380634 1.3209044 1.3367094 1.4144553 1.4235129 1.4446449 1.5005247 1.5216148 1.5273980 1.5857077 1.6406496 1.6660894 1.6973940 1.7320450 1.7663288 1.8051546 1.8213177 1.8405314 1.8574110 1.8743705 1.8929984 1.9099848 1.9172113 1.9338872 1.9484256 1.9908725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.04444 2878 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140988 -6.5140849 -6.5140818 -6.5140703 -6.5120009 -6.5119968 -6.5116825 -6.5116788 -6.5045876 -6.5045820 -6.5045345 -6.5045103 -5.7619154 -5.7619142 -3.3037221 -3.3037193 -3.2772315 -3.2772309 -3.2565105 -3.2565094 -1.5161385 -1.5160248 -1.5101269 -1.5100635 -1.5086413 -1.5083458 -1.5055189 -1.5053339 -1.5036951 -1.5034616 -1.5026458 -1.5023486 -1.5019403 -1.5019260 -1.5013875 -1.5013350 -1.4992461 -1.4990809 -1.4969685 -1.4967152 -0.2562566 -0.2112439 -0.1245230 -0.0952631 0.2177890 0.2506071 0.3774488 0.4456603 0.4833217 0.4925836 0.4992184 0.5033883 0.5075277 0.5094801 0.5179390 0.5286580 0.5450698 0.5532602 0.7304317 0.7517383 0.8194103 0.8373287 0.8784466 0.8901980 0.9347455 0.9683611 0.9837030 1.0652384 1.1800529 1.1893009 1.2251326 1.2415485 1.3308242 1.3344963 1.4046372 1.4083690 1.4365012 1.5116710 1.5239006 1.5413739 1.5790856 1.6393931 1.6608992 1.6891405 1.7307696 1.7509520 1.7867474 1.8359274 1.8437730 1.8631429 1.8663626 1.8927446 1.9169547 1.9220137 1.9515802 1.9580127 1.9887106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.06667 2879 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140879 -6.5140804 -6.5140751 -6.5120006 -6.5119929 -6.5116820 -6.5116753 -6.5045840 -6.5045791 -6.5045346 -6.5045105 -5.7619137 -5.7619126 -3.3037505 -3.3037480 -3.2772287 -3.2772282 -3.2565077 -3.2565064 -1.5159595 -1.5158458 -1.5099132 -1.5098498 -1.5086810 -1.5084268 -1.5055860 -1.5053632 -1.5036170 -1.5034046 -1.5026254 -1.5023197 -1.5019710 -1.5019678 -1.5014272 -1.5013757 -1.4992189 -1.4990601 -1.4969339 -1.4967294 -0.2537127 -0.2088386 -0.1220080 -0.0928990 0.2202136 0.2528217 0.3780642 0.4451581 0.4788884 0.4898642 0.5006346 0.5041546 0.5057261 0.5097794 0.5206319 0.5307860 0.5462623 0.5532825 0.7310019 0.7518803 0.8010933 0.8348426 0.8620291 0.8837555 0.9130205 0.9445030 0.9864796 1.0675521 1.1999289 1.2088263 1.2341313 1.2518798 1.3211757 1.3372358 1.3934798 1.4092658 1.4389666 1.4949469 1.5255388 1.5615850 1.5886015 1.6135530 1.6502529 1.7003442 1.7284245 1.7348661 1.7683791 1.8311463 1.8451070 1.8564770 1.8825843 1.8937486 1.9237728 1.9373576 1.9663808 1.9772081 1.9950869 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)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.08889 2880 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140916 -6.5140832 -6.5140821 -6.5119988 -6.5119952 -6.5116791 -6.5116726 -6.5045826 -6.5045772 -6.5045331 -6.5045073 -5.7619114 -5.7619103 -3.3037895 -3.3037880 -3.2772248 -3.2772240 -3.2565035 -3.2565026 -1.5157401 -1.5155725 -1.5096380 -1.5095898 -1.5087966 -1.5085415 -1.5056181 -1.5054279 -1.5035371 -1.5033387 -1.5026102 -1.5022833 -1.5020465 -1.5020150 -1.5015138 -1.5014488 -1.4991934 -1.4990241 -1.4968703 -1.4967382 -0.2501575 -0.2054803 -0.1184942 -0.0896003 0.2235834 0.2558850 0.3788231 0.4441820 0.4747279 0.4873527 0.4992660 0.5030992 0.5062602 0.5111024 0.5233363 0.5322771 0.5474130 0.5536351 0.7315087 0.7506251 0.7802282 0.8266807 0.8445246 0.8755389 0.8952362 0.9167088 0.9893047 1.0697290 1.2021081 1.2267917 1.2518668 1.2744227 1.3054861 1.3286639 1.3972649 1.4118475 1.4504914 1.4813842 1.5284251 1.5665205 1.5746998 1.6014899 1.6453773 1.7001906 1.7219894 1.7379506 1.7564435 1.8186125 1.8375920 1.8566157 1.8886234 1.9067318 1.9384634 1.9535936 1.9779252 1.9884019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.11111 2881 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140956 -6.5140874 -6.5140849 -6.5119974 -6.5119944 -6.5116776 -6.5116723 -6.5045818 -6.5045757 -6.5045304 -6.5045064 -5.7619085 -5.7619075 -3.3038383 -3.3038376 -3.2772197 -3.2772193 -3.2564989 -3.2564986 -1.5154483 -1.5152562 -1.5092917 -1.5092465 -1.5088717 -1.5086292 -1.5056853 -1.5054947 -1.5034539 -1.5032741 -1.5025849 -1.5022754 -1.5020480 -1.5020428 -1.5016341 -1.5015513 -1.4991569 -1.4990128 -1.4968659 -1.4967450 -0.2455978 -0.2011787 -0.1139896 -0.0853776 0.2278728 0.2597552 0.3796238 0.4424670 0.4711816 0.4850699 0.4964225 0.5009077 0.5079961 0.5122496 0.5258401 0.5327575 0.5474569 0.5548474 0.7307532 0.7435696 0.7650590 0.8053206 0.8379408 0.8550594 0.8871896 0.8917806 0.9921329 1.0714674 1.1944373 1.2271089 1.2704780 1.2947871 1.3015263 1.3297397 1.3923932 1.4115890 1.4695474 1.4870788 1.5348106 1.5409878 1.5610494 1.5888039 1.6448635 1.6822056 1.7267781 1.7415370 1.7663926 1.8050712 1.8317551 1.8581513 1.8899186 1.9226198 1.9527827 1.9605429 1.9827572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.13333 2882 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5141040 -6.5140965 -6.5140924 -6.5119971 -6.5119933 -6.5116770 -6.5116723 -6.5045807 -6.5045752 -6.5045288 -6.5045059 -5.7619052 -5.7619042 -3.3038975 -3.3038962 -3.2772143 -3.2772138 -3.2564939 -3.2564936 -1.5150728 -1.5149631 -1.5091862 -1.5090144 -1.5087120 -1.5086803 -1.5058161 -1.5055955 -1.5033593 -1.5032130 -1.5025463 -1.5023590 -1.5021092 -1.5020376 -1.5017733 -1.5016817 -1.4991288 -1.4989794 -1.4968730 -1.4967525 -0.2400430 -0.1959477 -0.1085051 -0.0802468 0.2330431 0.2643712 0.3803304 0.4397760 0.4684841 0.4828619 0.4928802 0.4984409 0.5092218 0.5124077 0.5278578 0.5322980 0.5462117 0.5564551 0.7208339 0.7359772 0.7575319 0.7855044 0.8194518 0.8454829 0.8586418 0.8923384 0.9949730 1.0724841 1.1787876 1.2178472 1.2703478 1.2877539 1.3347068 1.3431473 1.3818171 1.4168000 1.4826696 1.4972301 1.5147129 1.5443699 1.5587396 1.5745500 1.6286897 1.6635515 1.7182790 1.7566741 1.7892571 1.8051024 1.8230564 1.8619296 1.8906888 1.9363250 1.9564837 1.9595101 1.9903552 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.15556 2883 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5141096 -6.5141064 -6.5140985 -6.5119932 -6.5119917 -6.5116776 -6.5116730 -6.5045802 -6.5045742 -6.5045279 -6.5045063 -5.7619014 -5.7619004 -3.3039646 -3.3039631 -3.2772080 -3.2772076 -3.2564889 -3.2564884 -1.5147244 -1.5146162 -1.5092819 -1.5090566 -1.5083165 -1.5082647 -1.5059612 -1.5057459 -1.5032918 -1.5031677 -1.5025996 -1.5024798 -1.5021489 -1.5019906 -1.5018946 -1.5018141 -1.4991174 -1.4989631 -1.4968805 -1.4967324 -0.2335059 -0.1898058 -0.1020554 -0.0742300 0.2390388 0.2696444 0.3807825 0.4360074 0.4666550 0.4802005 0.4888408 0.4955716 0.5088592 0.5111106 0.5289701 0.5314753 0.5444806 0.5573308 0.7040780 0.7324489 0.7467352 0.7765301 0.7942871 0.8270590 0.8488677 0.8936321 0.9977725 1.0723617 1.1582902 1.2019710 1.2703575 1.2836762 1.3211994 1.3736957 1.3977035 1.4191158 1.4754865 1.4949364 1.5054715 1.5380216 1.5792962 1.5840055 1.6070536 1.6436396 1.7006468 1.7732558 1.7951988 1.8167441 1.8380282 1.8684206 1.8911214 1.9338051 1.9502207 1.9651208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.150 3249.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.17778 2884 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141285 -6.5141219 -6.5141153 -6.5141099 -6.5119938 -6.5119913 -6.5116739 -6.5116731 -6.5045797 -6.5045742 -6.5045237 -6.5045040 -5.7618974 -5.7618963 -3.3040387 -3.3040365 -3.2772013 -3.2772002 -3.2564829 -3.2564823 -1.5143612 -1.5142319 -1.5095106 -1.5092505 -1.5078198 -1.5077959 -1.5060980 -1.5058942 -1.5032608 -1.5031120 -1.5026892 -1.5026120 -1.5021715 -1.5020852 -1.5019873 -1.5018518 -1.4990768 -1.4989415 -1.4968893 -1.4967092 -0.2260023 -0.1827767 -0.0946615 -0.0673565 0.2457817 0.2754447 0.3807933 0.4311907 0.4653921 0.4755544 0.4847474 0.4918391 0.5053143 0.5091114 0.5288493 0.5308688 0.5431598 0.5567943 0.6897969 0.7232001 0.7368526 0.7697647 0.7775010 0.8022866 0.8500214 0.8949368 1.0003648 1.0705073 1.1366426 1.1839299 1.2724237 1.2774441 1.2987709 1.3941606 1.4003424 1.4191885 1.4780270 1.4890605 1.5019328 1.5314967 1.5745124 1.6068032 1.6132515 1.6310552 1.6913240 1.7623139 1.8001165 1.8381040 1.8611130 1.8802025 1.8997507 1.9218133 1.9374210 1.9737024 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.20000 2885 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141271 -6.5141224 -6.5141183 -6.5119921 -6.5119898 -6.5116735 -6.5116721 -6.5045788 -6.5045722 -6.5045208 -6.5045021 -5.7618928 -5.7618919 -3.3041163 -3.3041152 -3.2771938 -3.2771929 -3.2564763 -3.2564756 -1.5139259 -1.5138553 -1.5096907 -1.5094416 -1.5072913 -1.5072162 -1.5062216 -1.5060183 -1.5032803 -1.5031143 -1.5027818 -1.5026950 -1.5023134 -1.5021264 -1.5018776 -1.5017129 -1.4990391 -1.4988953 -1.4968921 -1.4967187 -0.2175544 -0.1748927 -0.0863491 -0.0596659 0.2531507 0.2815769 0.3801603 0.4253471 0.4637333 0.4667653 0.4811225 0.4868078 0.5012039 0.5051731 0.5275327 0.5300225 0.5428276 0.5549568 0.6794847 0.7115662 0.7262479 0.7530330 0.7781730 0.7840865 0.8519781 0.8958256 1.0024259 1.0663413 1.1165057 1.1674253 1.2513214 1.2768149 1.2964846 1.3735783 1.3918124 1.4236382 1.4662636 1.4950687 1.5252828 1.5342775 1.5517942 1.6004096 1.6214621 1.6578437 1.7070223 1.7447845 1.8014131 1.8586993 1.8626261 1.8901932 1.9083025 1.9276096 1.9358579 1.9812292 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)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.22222 2886 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141481 -6.5141333 -6.5141307 -6.5141235 -6.5119887 -6.5119871 -6.5116712 -6.5116691 -6.5045720 -6.5045696 -6.5045172 -6.5044999 -5.7618880 -5.7618872 -3.3041974 -3.3041966 -3.2771853 -3.2771846 -3.2564686 -3.2564674 -1.5134946 -1.5134590 -1.5098833 -1.5096419 -1.5067969 -1.5066794 -1.5062629 -1.5060458 -1.5033348 -1.5031564 -1.5027782 -1.5027056 -1.5024382 -1.5021944 -1.5016628 -1.5015360 -1.4989834 -1.4988420 -1.4968822 -1.4967161 -0.2081900 -0.1661957 -0.0771542 -0.0512123 0.2609546 0.2877364 0.3786685 0.4182544 0.4522815 0.4613794 0.4770554 0.4818053 0.4977448 0.4997268 0.5247319 0.5283525 0.5435071 0.5527687 0.6727992 0.7016716 0.7128907 0.7388109 0.7744526 0.7817083 0.8540457 0.8958973 1.0034597 1.0598442 1.0996955 1.1541484 1.2209502 1.2805584 1.2999513 1.3442096 1.3775087 1.4135489 1.4505373 1.4938993 1.5280432 1.5433321 1.5618882 1.5931378 1.6274019 1.6879829 1.7286050 1.7477932 1.8057876 1.8441178 1.8702234 1.8868913 1.8968026 1.9467134 1.9751994 1.9900765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11829.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.24444 2887 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141555 -6.5141468 -6.5141386 -6.5141364 -6.5119890 -6.5119862 -6.5116712 -6.5116680 -6.5045715 -6.5045689 -6.5045143 -6.5044980 -5.7618832 -5.7618826 -3.3042817 -3.3042815 -3.2771775 -3.2771768 -3.2564615 -3.2564605 -1.5131316 -1.5130454 -1.5101006 -1.5099084 -1.5067502 -1.5065054 -1.5059022 -1.5058137 -1.5034901 -1.5033088 -1.5028574 -1.5027603 -1.5025441 -1.5022484 -1.5014657 -1.5013289 -1.4989382 -1.4987968 -1.4968947 -1.4967351 -0.1979459 -0.1567413 -0.0671255 -0.0420689 0.2688550 0.2934334 0.3761249 0.4091857 0.4363153 0.4540732 0.4719707 0.4785303 0.4903617 0.4983701 0.5204208 0.5252052 0.5448391 0.5513859 0.6686592 0.6918069 0.7022128 0.7278907 0.7728105 0.7846941 0.8558814 0.8948043 1.0029359 1.0522430 1.0873385 1.1437557 1.1913345 1.2820151 1.3022176 1.3147927 1.3641639 1.3939116 1.4371407 1.4852634 1.5046434 1.5376082 1.5870618 1.6047292 1.6567448 1.6834175 1.7586262 1.7759713 1.8130810 1.8317358 1.8633798 1.8706980 1.8943325 1.9760894 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)) : 0.140 3365.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.26667 2888 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141576 -6.5141521 -6.5141406 -6.5119879 -6.5119838 -6.5116708 -6.5116683 -6.5045727 -6.5045677 -6.5045112 -6.5044952 -5.7618784 -5.7618778 -3.3043663 -3.3043662 -3.2771694 -3.2771689 -3.2564544 -3.2564533 -1.5127460 -1.5126681 -1.5103278 -1.5101067 -1.5068792 -1.5066254 -1.5053500 -1.5052587 -1.5036292 -1.5034880 -1.5030554 -1.5028934 -1.5025181 -1.5022668 -1.5012253 -1.5010976 -1.4988936 -1.4987559 -1.4969138 -1.4967268 -0.1868706 -0.1466027 -0.0563271 -0.0323337 0.2762162 0.2979171 0.3724192 0.3970453 0.4218163 0.4415718 0.4663393 0.4750546 0.4844435 0.4981851 0.5150353 0.5206205 0.5464653 0.5512342 0.6656914 0.6821634 0.6953331 0.7229442 0.7736171 0.7882819 0.8570834 0.8924869 1.0007840 1.0455099 1.0797005 1.1339852 1.1645795 1.2740320 1.2878888 1.3058241 1.3505717 1.3781509 1.4217318 1.4698085 1.4895865 1.5212442 1.5886765 1.6301193 1.6813661 1.6998201 1.7750131 1.7936844 1.8157505 1.8435020 1.8514545 1.8653781 1.8999889 1.9938441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.28889 2889 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141719 -6.5141664 -6.5141555 -6.5141455 -6.5119845 -6.5119822 -6.5116688 -6.5116665 -6.5045716 -6.5045646 -6.5045078 -6.5044934 -5.7618736 -5.7618730 -3.3044499 -3.3044489 -3.2771614 -3.2771611 -3.2564469 -3.2564462 -1.5123957 -1.5122873 -1.5105011 -1.5102688 -1.5070099 -1.5067555 -1.5047576 -1.5046510 -1.5037409 -1.5035946 -1.5032276 -1.5030611 -1.5024375 -1.5021976 -1.5009631 -1.5008263 -1.4988417 -1.4986787 -1.4968926 -1.4967765 -0.1750268 -0.1358789 -0.0448476 -0.0221421 0.2817133 0.3002071 0.3676668 0.3826190 0.4103967 0.4259246 0.4600174 0.4683131 0.4831194 0.4980546 0.5096277 0.5152206 0.5480483 0.5520215 0.6629086 0.6744890 0.6921909 0.7226543 0.7745927 0.7928063 0.8569993 0.8895450 0.9978905 1.0410549 1.0757836 1.1209373 1.1439973 1.2478954 1.2789134 1.3020829 1.3331336 1.3744334 1.4065668 1.4472865 1.4780579 1.5106145 1.5867916 1.6247394 1.7172143 1.7399171 1.7566898 1.8005290 1.8146439 1.8307579 1.8746289 1.8950408 1.9125636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11580.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.31111 2890 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141849 -6.5141788 -6.5141629 -6.5141598 -6.5119843 -6.5119817 -6.5116693 -6.5116667 -6.5045721 -6.5045639 -6.5045053 -6.5044925 -5.7618691 -5.7618684 -3.3045311 -3.3045299 -3.2771541 -3.2771536 -3.2564402 -3.2564394 -1.5121169 -1.5119929 -1.5106836 -1.5104852 -1.5071789 -1.5069501 -1.5043790 -1.5042279 -1.5038167 -1.5036201 -1.5034102 -1.5032623 -1.5023705 -1.5021537 -1.5007168 -1.5005811 -1.4987838 -1.4986499 -1.4969055 -1.4968098 -0.1625002 -0.1247027 -0.0328083 -0.0116808 0.2827783 0.2996178 0.3622020 0.3693225 0.3994602 0.4114118 0.4533363 0.4602131 0.4838418 0.4969417 0.5056283 0.5098094 0.5493672 0.5532785 0.6604495 0.6690431 0.6928635 0.7241960 0.7746928 0.7987280 0.8548057 0.8873003 0.9956574 1.0391845 1.0723200 1.1053182 1.1303336 1.2192693 1.2721221 1.2883366 1.3192741 1.3756091 1.3949984 1.4275077 1.4599499 1.5113370 1.5743206 1.6209514 1.7292656 1.7581365 1.7660235 1.7953935 1.8081663 1.8337383 1.9088515 1.9183975 1.9451587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.33333 2891 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141949 -6.5141877 -6.5141705 -6.5141644 -6.5119842 -6.5119766 -6.5116696 -6.5116669 -6.5045748 -6.5045613 -6.5045034 -6.5044881 -5.7618647 -5.7618642 -3.3046068 -3.3046065 -3.2771470 -3.2771461 -3.2564335 -3.2564330 -1.5118656 -1.5116915 -1.5108019 -1.5106582 -1.5073218 -1.5071402 -1.5042522 -1.5041390 -1.5037939 -1.5036534 -1.5032288 -1.5031482 -1.5022841 -1.5021154 -1.5004379 -1.5003407 -1.4987938 -1.4986238 -1.4968856 -1.4967842 -0.1494034 -0.1132550 -0.0203773 -0.0012036 0.2769952 0.2958198 0.3534442 0.3625595 0.3838376 0.4049824 0.4469433 0.4523491 0.4847578 0.4940636 0.5037121 0.5052892 0.5503375 0.5546008 0.6588723 0.6656835 0.6961553 0.7255463 0.7738159 0.8061976 0.8504510 0.8867416 0.9950223 1.0390389 1.0635604 1.0967287 1.1191908 1.1917606 1.2634768 1.2694437 1.3089568 1.3700823 1.3881420 1.4183466 1.4425637 1.5173883 1.5537361 1.6249063 1.7046957 1.7445269 1.7768486 1.7985171 1.8247672 1.8669771 1.9178128 1.9616390 1.9772384 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6830.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.35556 2892 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5141981 -6.5141746 -6.5141705 -6.5119806 -6.5119765 -6.5116680 -6.5116663 -6.5045750 -6.5045618 -6.5045008 -6.5044859 -5.7618607 -5.7618602 -3.3046779 -3.3046765 -3.2771406 -3.2771394 -3.2564277 -3.2564272 -1.5116769 -1.5114836 -1.5109040 -1.5107289 -1.5074187 -1.5072924 -1.5043346 -1.5042523 -1.5039139 -1.5037987 -1.5028214 -1.5027821 -1.5022108 -1.5020575 -1.5001529 -1.5000932 -1.4987541 -1.4985954 -1.4968780 -1.4967897 -0.1358915 -0.1017867 -0.0077889 0.0089490 0.2657698 0.2881663 0.3395830 0.3623106 0.3677261 0.4055584 0.4413768 0.4454189 0.4849913 0.4902810 0.5012233 0.5037540 0.5509380 0.5557056 0.6582852 0.6640149 0.7007976 0.7256640 0.7722664 0.8151079 0.8453027 0.8874491 0.9961049 1.0365218 1.0536709 1.0942115 1.1107877 1.1663037 1.2420196 1.2606858 1.3005277 1.3543095 1.3806560 1.4210795 1.4342273 1.5249990 1.5322200 1.6316206 1.6795976 1.7206192 1.7604893 1.7973993 1.8714209 1.9021176 1.9323700 1.9971497 1.9987899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.37778 2893 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142148 -6.5142075 -6.5141802 -6.5141755 -6.5119796 -6.5119773 -6.5116712 -6.5116671 -6.5045768 -6.5045656 -6.5044999 -6.5044838 -5.7618571 -5.7618567 -3.3047409 -3.3047403 -3.2771350 -3.2771338 -3.2564232 -3.2564221 -1.5115932 -1.5113534 -1.5109535 -1.5107418 -1.5075572 -1.5074854 -1.5044675 -1.5043906 -1.5040487 -1.5039722 -1.5024847 -1.5024078 -1.5020475 -1.5019646 -1.4999374 -1.4998406 -1.4987212 -1.4986413 -1.4969052 -1.4968118 -0.1221771 -0.0906437 0.0046329 0.0183369 0.2525533 0.2777785 0.3228904 0.3463858 0.3718128 0.4103355 0.4369261 0.4396900 0.4839211 0.4863467 0.4992416 0.5033213 0.5512010 0.5564141 0.6585024 0.6635534 0.7055233 0.7246496 0.7703780 0.8251784 0.8409961 0.8882552 0.9983070 1.0267669 1.0526214 1.0873602 1.1102468 1.1440701 1.2194837 1.2499308 1.2964401 1.3366786 1.3665501 1.4284095 1.4381030 1.5101932 1.5361360 1.6372414 1.6565743 1.6952665 1.7424165 1.7935996 1.9177242 1.9203043 1.9640080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.40000 2894 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142184 -6.5141849 -6.5141846 -6.5119791 -6.5119746 -6.5116710 -6.5116690 -6.5045772 -6.5045659 -6.5044964 -6.5044827 -5.7618540 -5.7618538 -3.3047959 -3.3047955 -3.2771299 -3.2771287 -3.2564185 -3.2564177 -1.5116016 -1.5113438 -1.5108903 -1.5106698 -1.5076923 -1.5076599 -1.5045676 -1.5045110 -1.5041807 -1.5041074 -1.5023442 -1.5021672 -1.5018130 -1.5017572 -1.4996993 -1.4996438 -1.4986994 -1.4986171 -1.4969078 -1.4968123 -0.1085570 -0.0803031 0.0164446 0.0264452 0.2400922 0.2670011 0.3048137 0.3281428 0.3809178 0.4174438 0.4337133 0.4351341 0.4812330 0.4825677 0.4984384 0.5027096 0.5512202 0.5566668 0.6592268 0.6638377 0.7087810 0.7235119 0.7689755 0.8347818 0.8392035 0.8882620 1.0003529 1.0171368 1.0543909 1.0779077 1.1131764 1.1278050 1.1989199 1.2359053 1.2936118 1.3245690 1.3491178 1.4368873 1.4457155 1.4960943 1.5467313 1.6263675 1.6496842 1.6698225 1.7269250 1.7866500 1.9291721 1.9623682 1.9959763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.42222 2895 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142248 -6.5141906 -6.5141886 -6.5119785 -6.5119751 -6.5116683 -6.5116650 -6.5045749 -6.5045646 -6.5044938 -6.5044807 -5.7618515 -5.7618512 -3.3048414 -3.3048405 -3.2771252 -3.2771239 -3.2564149 -3.2564136 -1.5116207 -1.5114587 -1.5107675 -1.5105388 -1.5077834 -1.5077582 -1.5046548 -1.5046083 -1.5042683 -1.5042163 -1.5022858 -1.5020661 -1.5015454 -1.5014928 -1.4994840 -1.4994373 -1.4986752 -1.4985597 -1.4968942 -1.4968401 -0.0954405 -0.0714052 0.0270706 0.0327844 0.2302023 0.2579244 0.2868644 0.3103397 0.3910659 0.4251357 0.4317767 0.4319706 0.4770779 0.4790116 0.4982424 0.5018274 0.5511422 0.5564753 0.6601855 0.6644969 0.7095702 0.7227495 0.7696752 0.8338475 0.8484264 0.8874122 1.0006297 1.0112148 1.0547990 1.0697846 1.1100366 1.1243486 1.1819942 1.2209785 1.2849347 1.3236838 1.3330552 1.4339148 1.4571825 1.4960333 1.5576384 1.6047805 1.6447737 1.6511689 1.7168134 1.7772852 1.9379524 1.9995950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.44444 2896 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142283 -6.5141981 -6.5141909 -6.5119778 -6.5119753 -6.5116683 -6.5116647 -6.5045745 -6.5045648 -6.5044924 -6.5044801 -5.7618495 -5.7618493 -3.3048762 -3.3048754 -3.2771220 -3.2771207 -3.2564119 -3.2564107 -1.5116601 -1.5115374 -1.5106780 -1.5104736 -1.5078511 -1.5078396 -1.5047353 -1.5046752 -1.5043852 -1.5042583 -1.5022618 -1.5020299 -1.5013214 -1.5012733 -1.4993435 -1.4992917 -1.4986620 -1.4985236 -1.4968995 -1.4968507 -0.0833916 -0.0647481 0.0358320 0.0370913 0.2239558 0.2520402 0.2705006 0.2936680 0.4009306 0.4273783 0.4305346 0.4356296 0.4723154 0.4750817 0.4982468 0.5007838 0.5511253 0.5559437 0.6611330 0.6652284 0.7089967 0.7212698 0.7736861 0.8294788 0.8592429 0.8863959 0.9993173 1.0072898 1.0531960 1.0653181 1.1046717 1.1272029 1.1707557 1.2070073 1.2737642 1.3148102 1.3358837 1.4190050 1.4729833 1.5077905 1.5652547 1.5868855 1.6207031 1.6472656 1.7148747 1.7662213 1.9471464 1.9984587 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.46667 2897 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142335 -6.5142309 -6.5141995 -6.5141973 -6.5119769 -6.5119733 -6.5116651 -6.5116618 -6.5045718 -6.5045622 -6.5044884 -6.5044788 -5.7618482 -5.7618480 -3.3048996 -3.3048991 -3.2771196 -3.2771179 -3.2564092 -3.2564080 -1.5116930 -1.5115817 -1.5106145 -1.5103893 -1.5079116 -1.5078502 -1.5047249 -1.5046930 -1.5044132 -1.5043580 -1.5022171 -1.5019971 -1.5011697 -1.5011124 -1.4992081 -1.4991948 -1.4985984 -1.4984702 -1.4968897 -1.4968560 -0.0731501 -0.0611839 0.0394847 0.0420891 0.2215927 0.2493015 0.2581910 0.2790239 0.4091639 0.4254479 0.4308081 0.4428922 0.4676994 0.4707744 0.4983325 0.4998093 0.5512456 0.5552744 0.6618877 0.6658188 0.7085461 0.7189012 0.7801780 0.8233335 0.8685015 0.8856453 0.9980335 1.0031818 1.0494450 1.0677664 1.0983495 1.1305448 1.1658374 1.1955238 1.2650875 1.3033411 1.3489656 1.4008571 1.4905567 1.5227500 1.5567770 1.5854900 1.5998007 1.6384624 1.7203182 1.7542522 1.9567813 1.9895647 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.48889 2898 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142354 -6.5142341 -6.5141998 -6.5141982 -6.5119759 -6.5119739 -6.5116650 -6.5116625 -6.5045732 -6.5045612 -6.5044880 -6.5044773 -5.7618475 -5.7618474 -3.3049112 -3.3049107 -3.2771187 -3.2771173 -3.2564078 -3.2564070 -1.5117018 -1.5116074 -1.5106041 -1.5103631 -1.5079411 -1.5078782 -1.5047538 -1.5047188 -1.5044131 -1.5043789 -1.5022271 -1.5020087 -1.5010761 -1.5010347 -1.4991516 -1.4991418 -1.4985824 -1.4984625 -1.4969051 -1.4968354 -0.0656164 -0.0613338 0.0404724 0.0453258 0.2219241 0.2451499 0.2563834 0.2680568 0.4141555 0.4238653 0.4316426 0.4481378 0.4647660 0.4669878 0.4985469 0.4990635 0.5514111 0.5547763 0.6623019 0.6661395 0.7085820 0.7169670 0.7860016 0.8177846 0.8744084 0.8849116 0.9977921 0.9996494 1.0468369 1.0737755 1.0907838 1.1334357 1.1646906 1.1885724 1.2606044 1.2968203 1.3644875 1.3827373 1.5087503 1.5251515 1.5542543 1.5730852 1.5988635 1.6298082 1.7295767 1.7424160 1.9659351 1.9804886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.00000 2899 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140951 -6.5140811 -6.5140775 -6.5140614 -6.5120045 -6.5119977 -6.5116814 -6.5116703 -6.5045883 -6.5045744 -6.5045367 -6.5045135 -5.7619166 -5.7619155 -3.3036971 -3.3036954 -3.2772334 -3.2772320 -3.2565124 -3.2565106 -1.5162047 -1.5160941 -1.5103425 -1.5102411 -1.5085744 -1.5082861 -1.5054320 -1.5052651 -1.5036719 -1.5034193 -1.5027375 -1.5024310 -1.5017987 -1.5017666 -1.5013779 -1.5012997 -1.4992137 -1.4990294 -1.4970139 -1.4967394 -0.2533268 -0.2104643 -0.1362350 -0.1053708 0.2312524 0.2667715 0.3773113 0.4432982 0.4871095 0.4890465 0.4932162 0.4960639 0.5112530 0.5129669 0.5149115 0.5253164 0.5405889 0.5513212 0.7192460 0.7350628 0.8300883 0.8517103 0.8734049 0.9142011 0.9474526 0.9858129 0.9879326 1.0773229 1.1539686 1.1680335 1.2364366 1.2551504 1.3204846 1.3340002 1.4130994 1.4458079 1.4681604 1.4895298 1.5058704 1.5363307 1.6121709 1.6175435 1.6708093 1.6996585 1.7272700 1.7550495 1.7933405 1.8072714 1.8167818 1.8516099 1.8732981 1.8785454 1.8990822 1.9063173 1.9278395 1.9367674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.02222 2900 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140955 -6.5140804 -6.5140784 -6.5140644 -6.5120041 -6.5119981 -6.5116817 -6.5116715 -6.5045865 -6.5045769 -6.5045370 -6.5045138 -5.7619163 -5.7619152 -3.3037041 -3.3037005 -3.2772328 -3.2772318 -3.2565119 -3.2565098 -1.5161859 -1.5160976 -1.5102598 -1.5101958 -1.5085664 -1.5083260 -1.5054564 -1.5052799 -1.5036749 -1.5034131 -1.5027408 -1.5024337 -1.5018385 -1.5017801 -1.5013776 -1.5013125 -1.4991988 -1.4990249 -1.4970150 -1.4967514 -0.2528194 -0.2099863 -0.1357217 -0.1048900 0.2317235 0.2672023 0.3774428 0.4432220 0.4847710 0.4883123 0.4947180 0.4970037 0.5103038 0.5119091 0.5164050 0.5264800 0.5407314 0.5513090 0.7193887 0.7352232 0.8289626 0.8475089 0.8732723 0.9082998 0.9410863 0.9791314 0.9891703 1.0782261 1.1615964 1.1757484 1.2369770 1.2557612 1.3248507 1.3365252 1.4106963 1.4344656 1.4579755 1.4918466 1.5166518 1.5416551 1.5915656 1.6398512 1.6625509 1.6924511 1.7242379 1.7541251 1.7872565 1.8089613 1.8299670 1.8519673 1.8661391 1.8877933 1.8983917 1.9096665 1.9300366 1.9380531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.04444 2901 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140987 -6.5140839 -6.5140810 -6.5140732 -6.5120051 -6.5119972 -6.5116816 -6.5116726 -6.5045867 -6.5045764 -6.5045372 -6.5045144 -5.7619154 -5.7619143 -3.3037219 -3.3037191 -3.2772313 -3.2772304 -3.2565103 -3.2565085 -1.5161173 -1.5160065 -1.5101681 -1.5100985 -1.5086208 -1.5084083 -1.5055122 -1.5053284 -1.5036554 -1.5033935 -1.5027325 -1.5024196 -1.5018771 -1.5018667 -1.5014060 -1.5013818 -1.4992006 -1.4990167 -1.4970139 -1.4967415 -0.2512978 -0.2085534 -0.1341828 -0.1034491 0.2331331 0.2684887 0.3778193 0.4429571 0.4805397 0.4866845 0.4962322 0.4994339 0.5083966 0.5105263 0.5188850 0.5290815 0.5412531 0.5512352 0.7198019 0.7356662 0.8220830 0.8397440 0.8720644 0.8932323 0.9243686 0.9618757 0.9915446 1.0804133 1.1820122 1.1958546 1.2382679 1.2575809 1.3363243 1.3403521 1.4033260 1.4164903 1.4439379 1.4939795 1.5205750 1.5509434 1.5873206 1.6323115 1.6606155 1.6861305 1.7190444 1.7435775 1.7759389 1.8258072 1.8431529 1.8550645 1.8644759 1.8816653 1.9090766 1.9176034 1.9397058 1.9453884 1.9957817 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) : 0.0 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 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.06667 2902 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140875 -6.5140819 -6.5140750 -6.5120046 -6.5119974 -6.5116789 -6.5116738 -6.5045863 -6.5045753 -6.5045361 -6.5045144 -5.7619136 -5.7619127 -3.3037501 -3.3037482 -3.2772288 -3.2772283 -3.2565072 -3.2565065 -1.5159361 -1.5158482 -1.5099221 -1.5098840 -1.5086858 -1.5084604 -1.5055525 -1.5053630 -1.5035973 -1.5033688 -1.5027129 -1.5024040 -1.5019244 -1.5019118 -1.5014509 -1.5014298 -1.4991831 -1.4990032 -1.4970167 -1.4967432 -0.2487648 -0.2061694 -0.1316207 -0.1010519 0.2354692 0.2706135 0.3783941 0.4423853 0.4760422 0.4847951 0.4967676 0.5017564 0.5064938 0.5099207 0.5215519 0.5316324 0.5424546 0.5510429 0.7204408 0.7362586 0.8045396 0.8358565 0.8629463 0.8794111 0.9023544 0.9378127 0.9942617 1.0829399 1.2096809 1.2202632 1.2406373 1.2617797 1.3362249 1.3476285 1.3958191 1.4068447 1.4405441 1.4953453 1.5011027 1.5638166 1.5880368 1.6051002 1.6540418 1.6970339 1.7134833 1.7317362 1.7702273 1.8365175 1.8428347 1.8650149 1.8672742 1.8783713 1.9195862 1.9313958 1.9501648 1.9693663 1.9936958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.08889 2903 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140918 -6.5140820 -6.5140803 -6.5120034 -6.5119935 -6.5116785 -6.5116735 -6.5045838 -6.5045738 -6.5045349 -6.5045139 -5.7619114 -5.7619105 -3.3037893 -3.3037878 -3.2772251 -3.2772244 -3.2565037 -3.2565031 -1.5157232 -1.5155666 -1.5096340 -1.5096189 -1.5087771 -1.5085401 -1.5055956 -1.5054504 -1.5035298 -1.5033051 -1.5026719 -1.5023615 -1.5019938 -1.5019674 -1.5015315 -1.5015091 -1.4991577 -1.4989802 -1.4969811 -1.4967444 -0.2452253 -0.2028412 -0.1280401 -0.0977051 0.2387110 0.2735447 0.3790832 0.4413062 0.4717953 0.4829556 0.4961306 0.5017744 0.5065444 0.5103528 0.5241054 0.5329572 0.5445203 0.5507152 0.7211899 0.7365816 0.7820593 0.8284266 0.8459497 0.8675023 0.8862634 0.9101004 0.9969594 1.0851332 1.2241328 1.2405031 1.2521249 1.2749345 1.3274096 1.3426351 1.3972518 1.4086300 1.4488119 1.4807740 1.5028021 1.5599956 1.5661209 1.5862647 1.6505803 1.6899109 1.7128923 1.7476094 1.7657614 1.8316708 1.8415809 1.8637079 1.8686303 1.8965089 1.9313063 1.9511336 1.9638916 1.9936668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.11111 2904 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140940 -6.5140855 -6.5140849 -6.5120015 -6.5119944 -6.5116773 -6.5116747 -6.5045832 -6.5045740 -6.5045345 -6.5045130 -5.7619085 -5.7619076 -3.3038383 -3.3038374 -3.2772206 -3.2772195 -3.2564998 -3.2564989 -1.5154042 -1.5152691 -1.5092765 -1.5092296 -1.5088553 -1.5086476 -1.5056871 -1.5055062 -1.5034406 -1.5032498 -1.5026415 -1.5023357 -1.5020632 -1.5020077 -1.5016655 -1.5015923 -1.4991422 -1.4989670 -1.4969790 -1.4967641 -0.2406862 -0.1985785 -0.1234482 -0.0934204 0.2428243 0.2772331 0.3797710 0.4394624 0.4681504 0.4813024 0.4942663 0.4997987 0.5083262 0.5114644 0.5262198 0.5327661 0.5463527 0.5507471 0.7217262 0.7350561 0.7604493 0.8072701 0.8352293 0.8484216 0.8802043 0.8851185 0.9995577 1.0865820 1.2147501 1.2451264 1.2724879 1.2983780 1.3236590 1.3379810 1.3898081 1.4162655 1.4663051 1.4765950 1.5143122 1.5335594 1.5475748 1.5678627 1.6368753 1.6698538 1.7333489 1.7575566 1.7789960 1.8181464 1.8442078 1.8615331 1.8698711 1.9179361 1.9417854 1.9643970 1.9797668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.13333 2905 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5141038 -6.5140973 -6.5140912 -6.5120005 -6.5119937 -6.5116749 -6.5116733 -6.5045813 -6.5045731 -6.5045316 -6.5045117 -5.7619052 -5.7619043 -3.3038974 -3.3038965 -3.2772143 -3.2772141 -3.2564947 -3.2564942 -1.5150514 -1.5149539 -1.5091252 -1.5089812 -1.5087445 -1.5087035 -1.5058034 -1.5056156 -1.5033552 -1.5032061 -1.5025859 -1.5023627 -1.5021357 -1.5020769 -1.5018103 -1.5017249 -1.4991130 -1.4989427 -1.4969781 -1.4967437 -0.2351571 -0.1933955 -0.1178548 -0.0882112 0.2477617 0.2816062 0.3803031 0.4366199 0.4653567 0.4798330 0.4913644 0.4974730 0.5100136 0.5124222 0.5273877 0.5315501 0.5460216 0.5520340 0.7199312 0.7274790 0.7471437 0.7845837 0.8110400 0.8417556 0.8550206 0.8857211 1.0020116 1.0869133 1.1964148 1.2373697 1.2775832 1.3105721 1.3343153 1.3474658 1.3838215 1.4223511 1.4744409 1.4858711 1.5043593 1.5230753 1.5474156 1.5563555 1.6125406 1.6482369 1.7388392 1.7676503 1.8072997 1.8169214 1.8407010 1.8610185 1.8737794 1.9378020 1.9463818 1.9672421 1.9888613 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 94 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.15556 2906 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141144 -6.5141058 -6.5140987 -6.5119988 -6.5119909 -6.5116746 -6.5116700 -6.5045753 -6.5045716 -6.5045303 -6.5045107 -5.7619014 -5.7619005 -3.3039645 -3.3039633 -3.2772080 -3.2772077 -3.2564892 -3.2564877 -1.5147179 -1.5146066 -1.5092643 -1.5090704 -1.5083351 -1.5082975 -1.5059443 -1.5057547 -1.5032192 -1.5031502 -1.5025999 -1.5024606 -1.5021297 -1.5020396 -1.5019958 -1.5018472 -1.4990690 -1.4989093 -1.4969598 -1.4967420 -0.2286511 -0.1873106 -0.1112729 -0.0820978 0.2534544 0.2865573 0.3804993 0.4326792 0.4634431 0.4782992 0.4876214 0.4949428 0.5103256 0.5123473 0.5269490 0.5305461 0.5443974 0.5530465 0.7069070 0.7231008 0.7397512 0.7688252 0.7850391 0.8199576 0.8498783 0.8876407 1.0041895 1.0856070 1.1741836 1.2211462 1.2797966 1.3071223 1.3218173 1.3720149 1.4022739 1.4213415 1.4719876 1.4855309 1.4879590 1.5123807 1.5698214 1.5737286 1.5912063 1.6250251 1.7198854 1.7875762 1.8110937 1.8368716 1.8489149 1.8632223 1.8837939 1.9454355 1.9477466 1.9623241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.17778 2907 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141239 -6.5141203 -6.5141133 -6.5141066 -6.5119938 -6.5119913 -6.5116739 -6.5116700 -6.5045747 -6.5045684 -6.5045288 -6.5045091 -5.7618973 -5.7618963 -3.3040377 -3.3040362 -3.2772011 -3.2772010 -3.2564824 -3.2564816 -1.5143488 -1.5142215 -1.5094264 -1.5092278 -1.5078249 -1.5078003 -1.5060763 -1.5058992 -1.5031847 -1.5031304 -1.5026761 -1.5025443 -1.5021302 -1.5020839 -1.5019800 -1.5018711 -1.4990331 -1.4988805 -1.4969638 -1.4967191 -0.2211854 -0.1803482 -0.1037203 -0.0751077 0.2597973 0.2919269 0.3801557 0.4276739 0.4621617 0.4757558 0.4833459 0.4919297 0.5067890 0.5112041 0.5260951 0.5300480 0.5426548 0.5524739 0.6924907 0.7177335 0.7303912 0.7608740 0.7650278 0.7952888 0.8514380 0.8898230 1.0058257 1.0819553 1.1515521 1.2020982 1.2822474 1.2870038 1.3145897 1.3842727 1.4044993 1.4195856 1.4659469 1.4794119 1.4971670 1.5124682 1.5553353 1.5976424 1.6066983 1.6184666 1.7035690 1.7799022 1.8151468 1.8542763 1.8613516 1.8730098 1.9117757 1.9329284 1.9467421 1.9671521 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)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.20000 2908 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141380 -6.5141272 -6.5141225 -6.5141153 -6.5119932 -6.5119880 -6.5116731 -6.5116691 -6.5045728 -6.5045669 -6.5045250 -6.5045065 -5.7618927 -5.7618919 -3.3041159 -3.3041144 -3.2771933 -3.2771928 -3.2564758 -3.2564745 -1.5139186 -1.5138545 -1.5096507 -1.5094447 -1.5072848 -1.5072295 -1.5062245 -1.5060192 -1.5032266 -1.5030714 -1.5027727 -1.5026364 -1.5022924 -1.5021012 -1.5018735 -1.5017363 -1.4989905 -1.4988343 -1.4969572 -1.4967333 -0.2127823 -0.1725411 -0.0952219 -0.0672772 0.2666317 0.2974655 0.3790674 0.4216337 0.4608400 0.4696958 0.4796342 0.4877603 0.5013499 0.5074920 0.5254524 0.5296973 0.5413460 0.5502675 0.6815628 0.7079903 0.7205051 0.7446438 0.7652219 0.7757417 0.8538183 0.8919122 1.0064661 1.0752896 1.1308974 1.1842345 1.2552716 1.2863688 1.3175777 1.3651095 1.3906713 1.4201207 1.4446035 1.4913295 1.5212383 1.5314579 1.5336121 1.5808905 1.6304797 1.6511045 1.7074563 1.7619530 1.8160651 1.8555974 1.8712575 1.8916568 1.9172072 1.9439062 1.9550730 1.9746541 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)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.22222 2909 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141475 -6.5141335 -6.5141297 -6.5141237 -6.5119911 -6.5119864 -6.5116725 -6.5116682 -6.5045726 -6.5045644 -6.5045228 -6.5045044 -5.7618880 -5.7618873 -3.3041974 -3.3041967 -3.2771857 -3.2771847 -3.2564686 -3.2564676 -1.5135010 -1.5134668 -1.5098380 -1.5096324 -1.5068426 -1.5067346 -1.5062434 -1.5060460 -1.5033209 -1.5031378 -1.5027667 -1.5027193 -1.5024523 -1.5021856 -1.5016879 -1.5015782 -1.4989716 -1.4987814 -1.4969562 -1.4967409 -0.2034710 -0.1639317 -0.0858082 -0.0586558 0.2736949 0.3027828 0.3770568 0.4144316 0.4565016 0.4602741 0.4764979 0.4825990 0.4978046 0.5005041 0.5236090 0.5288416 0.5408669 0.5476958 0.6741034 0.6977801 0.7089858 0.7330381 0.7647032 0.7684483 0.8563569 0.8935574 1.0054981 1.0656141 1.1139102 1.1688717 1.2249015 1.2872209 1.3198726 1.3382593 1.3741692 1.4040202 1.4348748 1.4904512 1.5071631 1.5518171 1.5623883 1.5738471 1.6355748 1.6897154 1.7343036 1.7490263 1.8193312 1.8488727 1.8726708 1.8827844 1.9175383 1.9621387 1.9830570 1.9920536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.24444 2910 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141552 -6.5141475 -6.5141398 -6.5141339 -6.5119880 -6.5119854 -6.5116723 -6.5116685 -6.5045707 -6.5045632 -6.5045183 -6.5045018 -5.7618831 -5.7618826 -3.3042818 -3.3042811 -3.2771778 -3.2771769 -3.2564611 -3.2564607 -1.5131319 -1.5130451 -1.5100501 -1.5098836 -1.5067765 -1.5065771 -1.5058961 -1.5058033 -1.5034719 -1.5032801 -1.5028776 -1.5027850 -1.5025223 -1.5022002 -1.5014923 -1.5013687 -1.4989204 -1.4987435 -1.4969347 -1.4967487 -0.1932897 -0.1545762 -0.0755217 -0.0493100 0.2805328 0.3072528 0.3740401 0.4057188 0.4429123 0.4534709 0.4724580 0.4789279 0.4914445 0.4964680 0.5196486 0.5259322 0.5415766 0.5467147 0.6690396 0.6876362 0.7000192 0.7247688 0.7613195 0.7728543 0.8586621 0.8943576 1.0024188 1.0542169 1.1015717 1.1550564 1.1965673 1.2833623 1.3042269 1.3263574 1.3584301 1.3852083 1.4274982 1.4789787 1.4924544 1.5541561 1.5632060 1.6094864 1.6600775 1.6974790 1.7580171 1.7785939 1.8245529 1.8384454 1.8596191 1.8699144 1.9174147 1.9784416 1.9894931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.26667 2911 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141674 -6.5141566 -6.5141524 -6.5141415 -6.5119890 -6.5119835 -6.5116722 -6.5116685 -6.5045736 -6.5045629 -6.5045139 -6.5045017 -5.7618783 -5.7618778 -3.3043667 -3.3043665 -3.2771698 -3.2771689 -3.2564541 -3.2564537 -1.5127642 -1.5126661 -1.5102980 -1.5100970 -1.5069023 -1.5066644 -1.5053605 -1.5052704 -1.5036400 -1.5034753 -1.5031133 -1.5029187 -1.5024929 -1.5022467 -1.5012481 -1.5011100 -1.4988994 -1.4987145 -1.4969538 -1.4967790 -0.1822890 -0.1445483 -0.0644194 -0.0393296 0.2862909 0.3099345 0.3701105 0.3951765 0.4282088 0.4428195 0.4673433 0.4769686 0.4829456 0.4961142 0.5140720 0.5209362 0.5432373 0.5477390 0.6651274 0.6784622 0.6949598 0.7212313 0.7616042 0.7781572 0.8602799 0.8939750 0.9973850 1.0432352 1.0937518 1.1401590 1.1722870 1.2666305 1.2856699 1.3168403 1.3456906 1.3752831 1.4198696 1.4555304 1.4921118 1.5375565 1.5639373 1.6444252 1.6875552 1.7017350 1.7957774 1.8022916 1.8269149 1.8338845 1.8414721 1.8686808 1.9177125 1.9868756 1.9886176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.28889 2912 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141720 -6.5141668 -6.5141561 -6.5141501 -6.5119855 -6.5119811 -6.5116701 -6.5116672 -6.5045717 -6.5045615 -6.5045097 -6.5044997 -5.7618735 -5.7618730 -3.3044501 -3.3044496 -3.2771617 -3.2771611 -3.2564470 -3.2564467 -1.5124166 -1.5122946 -1.5104745 -1.5102532 -1.5070029 -1.5068009 -1.5047745 -1.5047000 -1.5037386 -1.5035824 -1.5032811 -1.5031437 -1.5024109 -1.5021856 -1.5009782 -1.5008478 -1.4988479 -1.4986552 -1.4969375 -1.4967772 -0.1705341 -0.1339482 -0.0525794 -0.0288371 0.2893481 0.3097506 0.3654543 0.3835347 0.4145801 0.4297702 0.4615572 0.4707623 0.4806078 0.4958669 0.5084971 0.5150293 0.5454017 0.5498161 0.6618297 0.6714363 0.6936195 0.7216499 0.7631705 0.7843322 0.8605784 0.8923991 0.9915227 1.0346086 1.0885138 1.1229158 1.1534065 1.2387295 1.2760417 1.2962089 1.3361207 1.3739559 1.4155610 1.4328020 1.4935040 1.5179209 1.5681872 1.6380772 1.7177631 1.7430822 1.7897731 1.8120492 1.8175890 1.8307929 1.8629441 1.8913439 1.9223380 1.9909753 1.9962138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.31111 2913 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141847 -6.5141815 -6.5141633 -6.5141614 -6.5119848 -6.5119807 -6.5116710 -6.5116679 -6.5045726 -6.5045616 -6.5045081 -6.5044976 -5.7618691 -5.7618685 -3.3045318 -3.3045308 -3.2771543 -3.2771536 -3.2564405 -3.2564401 -1.5121276 -1.5120025 -1.5106402 -1.5104765 -1.5071777 -1.5070197 -1.5044185 -1.5042730 -1.5038366 -1.5035996 -1.5034380 -1.5033133 -1.5023430 -1.5021480 -1.5007218 -1.5005987 -1.4988100 -1.4986492 -1.4969516 -1.4967924 -0.1581146 -0.1229087 -0.0401089 -0.0180027 0.2872242 0.3061786 0.3591725 0.3736901 0.4002009 0.4196394 0.4554381 0.4622949 0.4816286 0.4946601 0.5045466 0.5093414 0.5477465 0.5521580 0.6593772 0.6667246 0.6954530 0.7239182 0.7649719 0.7914884 0.8587357 0.8902634 0.9863843 1.0293785 1.0803251 1.1088168 1.1382696 1.2099777 1.2655822 1.2731936 1.3256518 1.3738228 1.4092832 1.4221276 1.4845914 1.5113387 1.5721711 1.6179880 1.7502297 1.7652406 1.7817484 1.7978655 1.8168151 1.8333145 1.9063424 1.9109942 1.9436138 1.9982263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.33333 2914 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141927 -6.5141907 -6.5141677 -6.5141649 -6.5119813 -6.5119781 -6.5116699 -6.5116646 -6.5045695 -6.5045586 -6.5045065 -6.5044940 -5.7618646 -5.7618642 -3.3046076 -3.3046063 -3.2771473 -3.2771455 -3.2564337 -3.2564330 -1.5118585 -1.5116918 -1.5107628 -1.5106173 -1.5073363 -1.5071736 -1.5043231 -1.5041569 -1.5037979 -1.5036700 -1.5032184 -1.5031659 -1.5022643 -1.5020758 -1.5004290 -1.5003208 -1.4987312 -1.4986121 -1.4969385 -1.4968076 -0.1451474 -0.1116094 -0.0271561 -0.0070579 0.2786774 0.2991913 0.3485922 0.3678779 0.3856248 0.4158643 0.4495683 0.4542879 0.4828277 0.4919168 0.5026061 0.5049414 0.5500667 0.5543474 0.6580253 0.6640673 0.6995167 0.7262518 0.7666571 0.7997517 0.8542372 0.8886093 0.9831136 1.0275754 1.0647755 1.1023937 1.1261933 1.1822481 1.2440139 1.2595256 1.3164631 1.3646923 1.4019061 1.4269640 1.4694050 1.5167778 1.5696705 1.6043634 1.7413641 1.7457851 1.7846300 1.8047480 1.8285672 1.8635978 1.9183227 1.9493511 1.9736822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.35556 2915 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5141982 -6.5141752 -6.5141719 -6.5119806 -6.5119772 -6.5116680 -6.5116646 -6.5045714 -6.5045570 -6.5045041 -6.5044917 -5.7618606 -5.7618602 -3.3046780 -3.3046768 -3.2771406 -3.2771389 -3.2564274 -3.2564272 -1.5117017 -1.5114971 -1.5108726 -1.5106830 -1.5074431 -1.5073297 -1.5043794 -1.5043045 -1.5039329 -1.5038352 -1.5028365 -1.5027761 -1.5021849 -1.5020115 -1.5001633 -1.5000539 -1.4987033 -1.4985737 -1.4969269 -1.4968189 -0.1317957 -0.1002983 -0.0139318 0.0036815 0.2657354 0.2889603 0.3338186 0.3569112 0.3810617 0.4174137 0.4444608 0.4472877 0.4833319 0.4884278 0.5005657 0.5033008 0.5522066 0.5561615 0.6576814 0.6629609 0.7049591 0.7274601 0.7681842 0.8091372 0.8476962 0.8878415 0.9819926 1.0280552 1.0478418 1.0947491 1.1209463 1.1562190 1.2196872 1.2465725 1.3108273 1.3491029 1.3959332 1.4353477 1.4627708 1.5236790 1.5560121 1.6046101 1.7172880 1.7246739 1.7659886 1.7995016 1.8739217 1.8976162 1.9316214 1.9822137 1.9959247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.37778 2916 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142097 -6.5141807 -6.5141769 -6.5119783 -6.5119759 -6.5116692 -6.5116638 -6.5045709 -6.5045567 -6.5045009 -6.5044864 -5.7618570 -5.7618567 -3.3047410 -3.3047407 -3.2771344 -3.2771327 -3.2564222 -3.2564214 -1.5116159 -1.5113995 -1.5108463 -1.5106810 -1.5075895 -1.5075304 -1.5045084 -1.5044335 -1.5040609 -1.5039911 -1.5024907 -1.5024149 -1.5020022 -1.5018912 -1.4998931 -1.4998187 -1.4986609 -1.4985681 -1.4968648 -1.4968287 -0.1182806 -0.0893133 -0.0007321 0.0138021 0.2513851 0.2768733 0.3163839 0.3396726 0.3862217 0.4224032 0.4404358 0.4414744 0.4826253 0.4848779 0.4990006 0.5029665 0.5540509 0.5575018 0.6580989 0.6629162 0.7109542 0.7272524 0.7694565 0.8195191 0.8406851 0.8874482 0.9825082 1.0256832 1.0379069 1.0828687 1.1221326 1.1326050 1.1967672 1.2314155 1.3060107 1.3374824 1.3828357 1.4454709 1.4679842 1.5227128 1.5473000 1.6107046 1.6927148 1.7022673 1.7460855 1.7897250 1.9163056 1.9199136 1.9613584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.40000 2917 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142185 -6.5142175 -6.5141849 -6.5141838 -6.5119790 -6.5119743 -6.5116690 -6.5116639 -6.5045708 -6.5045578 -6.5044985 -6.5044843 -5.7618539 -5.7618537 -3.3047958 -3.3047954 -3.2771293 -3.2771277 -3.2564179 -3.2564168 -1.5116153 -1.5114097 -1.5107935 -1.5106055 -1.5077049 -1.5076568 -1.5046098 -1.5045543 -1.5041651 -1.5041246 -1.5023429 -1.5021793 -1.5017549 -1.5016829 -1.4996580 -1.4995996 -1.4986325 -1.4985467 -1.4968756 -1.4968455 -0.1049094 -0.0791140 0.0120218 0.0227960 0.2379049 0.2648397 0.2978704 0.3214768 0.3943804 0.4292440 0.4367539 0.4377402 0.4804650 0.4815999 0.4984740 0.5025836 0.5555280 0.5583655 0.6589729 0.6634899 0.7161969 0.7265112 0.7703801 0.8304416 0.8347099 0.8866325 0.9835979 1.0168259 1.0389193 1.0711019 1.1119276 1.1248623 1.1766653 1.2155043 1.2967632 1.3365871 1.3654302 1.4547502 1.4799756 1.5102148 1.5539482 1.6166861 1.6685652 1.6811859 1.7271850 1.7772336 1.9274337 1.9626212 1.9942184 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.42222 2918 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142250 -6.5142241 -6.5141901 -6.5141882 -6.5119777 -6.5119733 -6.5116672 -6.5116639 -6.5045698 -6.5045569 -6.5044939 -6.5044818 -5.7618514 -5.7618511 -3.3048411 -3.3048402 -3.2771248 -3.2771238 -3.2564134 -3.2564124 -1.5116384 -1.5114813 -1.5107138 -1.5105186 -1.5077962 -1.5077750 -1.5046776 -1.5046336 -1.5042468 -1.5041988 -1.5022861 -1.5020696 -1.5014929 -1.5014325 -1.4994780 -1.4994183 -1.4986100 -1.4984733 -1.4968785 -1.4968530 -0.0921053 -0.0703096 0.0237465 0.0301374 0.2268833 0.2545442 0.2798245 0.3037017 0.4032195 0.4330014 0.4354304 0.4378946 0.4769700 0.4786721 0.4984887 0.5019513 0.5566160 0.5588231 0.6600265 0.6643345 0.7184471 0.7271938 0.7715082 0.8294555 0.8420147 0.8850046 0.9841638 1.0098785 1.0410804 1.0623871 1.0957893 1.1249604 1.1615599 1.2003444 1.2860473 1.3410932 1.3501491 1.4551194 1.4948009 1.5058063 1.5647252 1.6177389 1.6453605 1.6643734 1.7111007 1.7631812 1.9376941 1.9996830 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.44444 2919 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142289 -6.5141937 -6.5141917 -6.5119773 -6.5119741 -6.5116677 -6.5116645 -6.5045706 -6.5045576 -6.5044931 -6.5044817 -5.7618495 -5.7618492 -3.3048758 -3.3048750 -3.2771219 -3.2771207 -3.2564107 -3.2564100 -1.5116829 -1.5115487 -1.5106372 -1.5104488 -1.5078630 -1.5078551 -1.5047416 -1.5047139 -1.5043284 -1.5042810 -1.5022477 -1.5020295 -1.5012807 -1.5012276 -1.4993369 -1.4992917 -1.4986069 -1.4984697 -1.4968886 -1.4968621 -0.0804422 -0.0636489 0.0336351 0.0354967 0.2193462 0.2471552 0.2638744 0.2871982 0.4112603 0.4300274 0.4362512 0.4451077 0.4729782 0.4753760 0.4986442 0.5011099 0.5573390 0.5589798 0.6610398 0.6651806 0.7180199 0.7285985 0.7740793 0.8249562 0.8526562 0.8828880 0.9838314 1.0049898 1.0424761 1.0575431 1.0842308 1.1210536 1.1535510 1.1870307 1.2783241 1.3282529 1.3576333 1.4426069 1.5106804 1.5166038 1.5753578 1.6086840 1.6241577 1.6541203 1.7010945 1.7484850 1.9482024 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.46667 2920 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142303 -6.5141997 -6.5141924 -6.5119762 -6.5119742 -6.5116661 -6.5116636 -6.5045694 -6.5045573 -6.5044920 -6.5044818 -5.7618482 -5.7618479 -3.3048993 -3.3048985 -3.2771196 -3.2771185 -3.2564087 -3.2564082 -1.5117060 -1.5115991 -1.5105769 -1.5104055 -1.5079063 -1.5078919 -1.5048006 -1.5047450 -1.5044203 -1.5042960 -1.5022233 -1.5019979 -1.5011277 -1.5010791 -1.4992388 -1.4991897 -1.4985781 -1.4984259 -1.4969008 -1.4968613 -0.0706565 -0.0599303 0.0385114 0.0411474 0.2156128 0.2421639 0.2529601 0.2729793 0.4171956 0.4277009 0.4382562 0.4523071 0.4689472 0.4715496 0.4988272 0.5002558 0.5577876 0.5589609 0.6618314 0.6658328 0.7173520 0.7286626 0.7783792 0.8202256 0.8616111 0.8808939 0.9830050 1.0007096 1.0452302 1.0552665 1.0753445 1.1164385 1.1509235 1.1764912 1.2751375 1.3141228 1.3716919 1.4251420 1.5280954 1.5339192 1.5792056 1.5922914 1.6104512 1.6451799 1.7006376 1.7338743 1.9587891 1.9943909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.48889 2921 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142363 -6.5142337 -6.5142003 -6.5141987 -6.5119771 -6.5119738 -6.5116701 -6.5116646 -6.5045691 -6.5045590 -6.5044963 -6.5044813 -5.7618475 -5.7618474 -3.3049116 -3.3049108 -3.2771190 -3.2771177 -3.2564084 -3.2564071 -1.5117323 -1.5116309 -1.5105674 -1.5104123 -1.5079984 -1.5078977 -1.5048085 -1.5047663 -1.5044303 -1.5044248 -1.5022008 -1.5020014 -1.5010587 -1.5010075 -1.4991927 -1.4991769 -1.4985574 -1.4984406 -1.4969230 -1.4969163 -0.0636236 -0.0597462 0.0399685 0.0450201 0.2148078 0.2374276 0.2509588 0.2628865 0.4203832 0.4261029 0.4406153 0.4580303 0.4660006 0.4676380 0.4990730 0.4995759 0.5580205 0.5588859 0.6622634 0.6661787 0.7171039 0.7280517 0.7822534 0.8164531 0.8672605 0.8793821 0.9823463 0.9977519 1.0492875 1.0547661 1.0679894 1.1143125 1.1506421 1.1701004 1.2753153 1.3050352 1.3870625 1.4076965 1.5464347 1.5528753 1.5669611 1.5735022 1.6125283 1.6356924 1.7081770 1.7201068 1.9680686 1.9859152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12338.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.00000 2922 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140850 -6.5140731 -6.5140673 -6.5120038 -6.5120023 -6.5116799 -6.5116668 -6.5045813 -6.5045736 -6.5045378 -6.5045152 -5.7619165 -5.7619156 -3.3036978 -3.3036947 -3.2772333 -3.2772315 -3.2565117 -3.2565092 -1.5162138 -1.5161186 -1.5103749 -1.5103134 -1.5085748 -1.5083376 -1.5054150 -1.5052606 -1.5035798 -1.5033598 -1.5028352 -1.5025254 -1.5017147 -1.5017038 -1.5014140 -1.5013216 -1.4991087 -1.4989884 -1.4970244 -1.4967921 -0.2475888 -0.2083348 -0.1445589 -0.1142152 0.2479962 0.2848504 0.3770102 0.4407437 0.4757436 0.4822996 0.4925267 0.4948597 0.5125526 0.5147948 0.5156201 0.5253177 0.5382674 0.5495422 0.7089359 0.7203351 0.8300570 0.8582078 0.8653536 0.9181556 0.9380150 0.9788699 1.0014301 1.0916885 1.1547946 1.1672087 1.2382246 1.2716698 1.3219163 1.3378743 1.4233777 1.4601343 1.4647858 1.4817242 1.5251423 1.5557590 1.6161560 1.6187883 1.6661472 1.6959250 1.7093082 1.7333906 1.7712489 1.7929083 1.8042663 1.8284590 1.8595922 1.8696343 1.8860829 1.9172757 1.9234296 1.9396015 1.9981218 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)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.02222 2923 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140939 -6.5140801 -6.5140756 -6.5140652 -6.5120038 -6.5120012 -6.5116796 -6.5116682 -6.5045828 -6.5045729 -6.5045374 -6.5045157 -5.7619161 -5.7619152 -3.3037033 -3.3037007 -3.2772327 -3.2772310 -3.2565112 -3.2565091 -1.5161626 -1.5160729 -1.5102802 -1.5102131 -1.5085434 -1.5083366 -1.5054286 -1.5052756 -1.5035790 -1.5033484 -1.5028260 -1.5025144 -1.5017344 -1.5017126 -1.5014018 -1.5013519 -1.4991245 -1.4989788 -1.4970238 -1.4967911 -0.2470841 -0.2078613 -0.1440371 -0.1137276 0.2484489 0.2852655 0.3771343 0.4406128 0.4754670 0.4809698 0.4933145 0.4951782 0.5114280 0.5131883 0.5176331 0.5268590 0.5382740 0.5495517 0.7090663 0.7205020 0.8293373 0.8535107 0.8652711 0.9125624 0.9312868 0.9722237 1.0024579 1.0927221 1.1626162 1.1753137 1.2388902 1.2723409 1.3262066 1.3410746 1.4207080 1.4468701 1.4658448 1.4762124 1.5328593 1.5559096 1.5980871 1.6384044 1.6590146 1.6885224 1.7063054 1.7381091 1.7662601 1.7969288 1.8143300 1.8275734 1.8592701 1.8796223 1.8843541 1.9141497 1.9273576 1.9417398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.04444 2924 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140953 -6.5140841 -6.5140813 -6.5140725 -6.5120055 -6.5120014 -6.5116790 -6.5116706 -6.5045834 -6.5045730 -6.5045380 -6.5045180 -5.7619152 -5.7619144 -3.3037212 -3.3037193 -3.2772311 -3.2772302 -3.2565091 -3.2565080 -1.5160972 -1.5159932 -1.5101753 -1.5101155 -1.5086095 -1.5084355 -1.5054946 -1.5053259 -1.5035710 -1.5033407 -1.5028239 -1.5024960 -1.5018295 -1.5017914 -1.5014343 -1.5014129 -1.4991346 -1.4989681 -1.4970251 -1.4968106 -0.2455709 -0.2064421 -0.1424723 -0.1122658 0.2498020 0.2865051 0.3774870 0.4401826 0.4743174 0.4784935 0.4937679 0.4968535 0.5093402 0.5114248 0.5203506 0.5302332 0.5383788 0.5495442 0.7094508 0.7209854 0.8248130 0.8431427 0.8645484 0.8975923 0.9138602 0.9546938 1.0048243 1.0952209 1.1835145 1.1967795 1.2406112 1.2733882 1.3378450 1.3487173 1.4120775 1.4270418 1.4564684 1.4746388 1.5272214 1.5599270 1.5926498 1.6238207 1.6633881 1.6827619 1.7060549 1.7295067 1.7671804 1.8059172 1.8292229 1.8331758 1.8646960 1.8776555 1.8975430 1.9158883 1.9315597 1.9502207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7372.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.06667 2925 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140945 -6.5140871 -6.5140822 -6.5140741 -6.5120045 -6.5119992 -6.5116780 -6.5116704 -6.5045822 -6.5045714 -6.5045364 -6.5045171 -5.7619135 -5.7619127 -3.3037497 -3.3037480 -3.2772284 -3.2772273 -3.2565065 -3.2565055 -1.5159095 -1.5158309 -1.5099271 -1.5098925 -1.5086574 -1.5084783 -1.5055379 -1.5053683 -1.5035102 -1.5032973 -1.5027924 -1.5024623 -1.5018685 -1.5018408 -1.5014912 -1.5014555 -1.4991173 -1.4989509 -1.4970212 -1.4967808 -0.2430519 -0.2040809 -0.1398669 -0.1098336 0.2520412 0.2885498 0.3780143 0.4393384 0.4716638 0.4768635 0.4934916 0.4988851 0.5074023 0.5103061 0.5231154 0.5333890 0.5392612 0.5494507 0.7100539 0.7217200 0.8093758 0.8368793 0.8600115 0.8788805 0.8917130 0.9304757 1.0075838 1.0980714 1.2124096 1.2254650 1.2427498 1.2734876 1.3481249 1.3564985 1.4049224 1.4092994 1.4499926 1.4778099 1.5037903 1.5619287 1.5845507 1.5939273 1.6615033 1.6924484 1.7008504 1.7301057 1.7698224 1.8136287 1.8361387 1.8516795 1.8644265 1.8782468 1.9128249 1.9224172 1.9489496 1.9629966 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)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.08889 2926 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140980 -6.5140915 -6.5140813 -6.5140802 -6.5120032 -6.5119976 -6.5116743 -6.5116715 -6.5045780 -6.5045732 -6.5045337 -6.5045164 -5.7619112 -5.7619105 -3.3037893 -3.3037878 -3.2772246 -3.2772236 -3.2565038 -3.2565022 -1.5156797 -1.5155412 -1.5096196 -1.5096032 -1.5087357 -1.5085688 -1.5055841 -1.5054324 -1.5034299 -1.5032574 -1.5027250 -1.5024274 -1.5019881 -1.5019624 -1.5015884 -1.5015441 -1.4990961 -1.4989451 -1.4970171 -1.4967599 -0.2395323 -0.2007846 -0.1362251 -0.1064374 0.2551405 0.2913630 0.3786194 0.4378991 0.4682507 0.4760478 0.4927711 0.4995479 0.5068414 0.5099595 0.5255783 0.5341735 0.5421653 0.5491659 0.7108060 0.7225238 0.7866239 0.8304577 0.8457744 0.8595252 0.8782090 0.9029371 1.0102885 1.1004360 1.2379155 1.2482641 1.2518776 1.2765757 1.3447248 1.3568461 1.4028164 1.4086792 1.4523807 1.4809734 1.4875626 1.5486092 1.5598482 1.5701690 1.6503861 1.6794878 1.7144733 1.7566387 1.7710810 1.8189300 1.8387259 1.8585861 1.8631447 1.8856726 1.9300516 1.9451648 1.9644330 1.9850018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.11111 2927 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140962 -6.5140863 -6.5140833 -6.5120020 -6.5119923 -6.5116720 -6.5116694 -6.5045734 -6.5045702 -6.5045324 -6.5045157 -5.7619083 -5.7619077 -3.3038383 -3.3038374 -3.2772199 -3.2772188 -3.2564996 -3.2564978 -1.5153463 -1.5152382 -1.5092713 -1.5092169 -1.5088384 -1.5086542 -1.5056518 -1.5055240 -1.5033448 -1.5031789 -1.5026409 -1.5023835 -1.5020469 -1.5020078 -1.5016786 -1.5016293 -1.4990700 -1.4989175 -1.4969609 -1.4967558 -0.2350192 -0.1965629 -0.1315537 -0.1020862 0.2590601 0.2948899 0.3791675 0.4356588 0.4650553 0.4755731 0.4914513 0.4982918 0.5081694 0.5103953 0.5273242 0.5330223 0.5457100 0.5487353 0.7115578 0.7228742 0.7628172 0.8104662 0.8281036 0.8444614 0.8723522 0.8790714 1.0127882 1.1018090 1.2320589 1.2576625 1.2700048 1.2980240 1.3421384 1.3497932 1.3914493 1.4240829 1.4649224 1.4720112 1.5004686 1.5252924 1.5339210 1.5505992 1.6275250 1.6580138 1.7457967 1.7665673 1.7914945 1.8198729 1.8377152 1.8523804 1.8628915 1.9094130 1.9462903 1.9713524 1.9750780 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)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.13333 2928 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5141024 -6.5140938 -6.5140898 -6.5119994 -6.5119943 -6.5116708 -6.5116695 -6.5045732 -6.5045688 -6.5045317 -6.5045153 -5.7619050 -5.7619043 -3.3038970 -3.3038962 -3.2772141 -3.2772133 -3.2564948 -3.2564929 -1.5150067 -1.5149234 -1.5090697 -1.5089570 -1.5087419 -1.5086830 -1.5057607 -1.5056263 -1.5032628 -1.5031479 -1.5026058 -1.5023825 -1.5021084 -1.5020467 -1.5018392 -1.5017408 -1.4990557 -1.4988968 -1.4969473 -1.4967714 -0.2295230 -0.1914297 -0.1258615 -0.0967949 0.2637395 0.2990461 0.3794849 0.4324511 0.4624885 0.4753187 0.4893271 0.4962611 0.5100138 0.5114283 0.5276314 0.5309447 0.5465992 0.5498299 0.7118996 0.7207335 0.7424615 0.7865979 0.8015906 0.8357471 0.8525276 0.8789752 1.0149746 1.1017607 1.2140765 1.2565096 1.2706680 1.3239525 1.3350528 1.3603867 1.3838959 1.4338860 1.4666641 1.4789114 1.4974989 1.5066059 1.5334644 1.5454842 1.6006300 1.6341139 1.7570547 1.7793071 1.8089766 1.8260841 1.8447297 1.8499178 1.8642099 1.9325156 1.9560596 1.9752896 1.9851289 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)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.15556 2929 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141159 -6.5141131 -6.5141061 -6.5141018 -6.5119984 -6.5119948 -6.5116711 -6.5116695 -6.5045727 -6.5045657 -6.5045310 -6.5045147 -5.7619013 -5.7619006 -3.3039643 -3.3039635 -3.2772079 -3.2772073 -3.2564882 -3.2564874 -1.5146872 -1.5146173 -1.5092495 -1.5090755 -1.5083506 -1.5083300 -1.5059180 -1.5057882 -1.5031981 -1.5030919 -1.5025975 -1.5024690 -1.5021276 -1.5020483 -1.5019975 -1.5019172 -1.4990243 -1.4988644 -1.4969547 -1.4967809 -0.2230571 -0.1854038 -0.1191608 -0.0905806 0.2690928 0.3037075 0.3793634 0.4282218 0.4606661 0.4751628 0.4862509 0.4940594 0.5107093 0.5127170 0.5253684 0.5292507 0.5451930 0.5512377 0.7083016 0.7136209 0.7314872 0.7668560 0.7754686 0.8120309 0.8499876 0.8811468 1.0166397 1.0997346 1.1915568 1.2415523 1.2717875 1.3150759 1.3347681 1.3729913 1.3978379 1.4340063 1.4661201 1.4726795 1.4873717 1.4949304 1.5555352 1.5690526 1.5813731 1.6088758 1.7394991 1.7938821 1.8219147 1.8292413 1.8492591 1.8595805 1.8866952 1.9462249 1.9524664 1.9673084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.17778 2930 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141233 -6.5141191 -6.5141129 -6.5141066 -6.5119938 -6.5119924 -6.5116732 -6.5116687 -6.5045710 -6.5045651 -6.5045285 -6.5045138 -5.7618972 -5.7618964 -3.3040376 -3.3040359 -3.2772010 -3.2772004 -3.2564821 -3.2564812 -1.5143140 -1.5142210 -1.5093930 -1.5092214 -1.5078484 -1.5077925 -1.5060655 -1.5059102 -1.5031682 -1.5030669 -1.5026501 -1.5025299 -1.5021675 -1.5020574 -1.5020362 -1.5018837 -1.4989914 -1.4988477 -1.4969723 -1.4967583 -0.2156394 -0.1785096 -0.1114674 -0.0834683 0.2749878 0.3086807 0.3785865 0.4229986 0.4594494 0.4747696 0.4820982 0.4917266 0.5078626 0.5129341 0.5229432 0.5280271 0.5432989 0.5506297 0.6952618 0.7099445 0.7244085 0.7525258 0.7560547 0.7875872 0.8517554 0.8838375 1.0174068 1.0949964 1.1686440 1.2206676 1.2762831 1.2875656 1.3351333 1.3755401 1.3928816 1.4323666 1.4533197 1.4822662 1.4940755 1.5039425 1.5420202 1.5829857 1.6019624 1.6113639 1.7201084 1.7904229 1.8210827 1.8327323 1.8571879 1.8786238 1.9253773 1.9329023 1.9558148 1.9672435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.20000 2931 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141381 -6.5141266 -6.5141218 -6.5141152 -6.5119931 -6.5119908 -6.5116719 -6.5116668 -6.5045697 -6.5045626 -6.5045251 -6.5045128 -5.7618926 -5.7618920 -3.3041157 -3.3041146 -3.2771936 -3.2771922 -3.2564754 -3.2564745 -1.5139026 -1.5138301 -1.5096088 -1.5094372 -1.5073134 -1.5072696 -1.5062223 -1.5060391 -1.5032203 -1.5030772 -1.5027365 -1.5026186 -1.5023118 -1.5021428 -1.5018831 -1.5017555 -1.4989332 -1.4988051 -1.4969716 -1.4967634 -0.2072931 -0.1707799 -0.1028038 -0.0754911 0.2812167 0.3136633 0.3769514 0.4167961 0.4584265 0.4725640 0.4773379 0.4888059 0.5013506 0.5096889 0.5224837 0.5279296 0.5411152 0.5477564 0.6838591 0.7032015 0.7154009 0.7359037 0.7540867 0.7676039 0.8543973 0.8867180 1.0166736 1.0868410 1.1478558 1.2001914 1.2575447 1.2812154 1.3305330 1.3631327 1.3745327 1.4107107 1.4535587 1.4885266 1.5155977 1.5235279 1.5369486 1.5637870 1.6374518 1.6453254 1.7124206 1.7771102 1.8169523 1.8355987 1.8593966 1.8935194 1.9232677 1.9602876 1.9670536 1.9747186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.22222 2932 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141479 -6.5141369 -6.5141300 -6.5141257 -6.5119917 -6.5119895 -6.5116712 -6.5116666 -6.5045693 -6.5045613 -6.5045229 -6.5045100 -5.7618879 -5.7618874 -3.3041979 -3.3041971 -3.2771855 -3.2771845 -3.2564686 -3.2564677 -1.5134954 -1.5134440 -1.5098171 -1.5096549 -1.5068829 -1.5067911 -1.5062247 -1.5060915 -1.5033420 -1.5031509 -1.5027776 -1.5027135 -1.5024795 -1.5022284 -1.5016885 -1.5015870 -1.4988915 -1.4987705 -1.4969702 -1.4967837 -0.1980494 -0.1622571 -0.0931986 -0.0666941 0.2874398 0.3181553 0.3743429 0.4095422 0.4565822 0.4642455 0.4746280 0.4844098 0.4959647 0.5025419 0.5219122 0.5284424 0.5391131 0.5439020 0.6755713 0.6938822 0.7052090 0.7265063 0.7547773 0.7567672 0.8573174 0.8894950 1.0137012 1.0751932 1.1309211 1.1811806 1.2288509 1.2839295 1.3126794 1.3520703 1.3585006 1.3853054 1.4510028 1.4824581 1.5053029 1.5418138 1.5681925 1.5713676 1.6458550 1.6874056 1.7336767 1.7596455 1.8175978 1.8364632 1.8581511 1.8758112 1.9346609 1.9658461 1.9902623 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)) : 0.010 11829.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.24444 2933 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141564 -6.5141463 -6.5141399 -6.5141364 -6.5119884 -6.5119857 -6.5116709 -6.5116665 -6.5045698 -6.5045578 -6.5045212 -6.5045066 -5.7618831 -5.7618826 -3.3042822 -3.3042812 -3.2771775 -3.2771762 -3.2564614 -3.2564604 -1.5131248 -1.5130157 -1.5100003 -1.5098689 -1.5068042 -1.5066254 -1.5059188 -1.5058321 -1.5034650 -1.5032756 -1.5029666 -1.5028142 -1.5025267 -1.5022368 -1.5014878 -1.5013533 -1.4988765 -1.4987138 -1.4969595 -1.4967510 -0.1879481 -0.1529974 -0.0826892 -0.0571365 0.2930630 0.3213425 0.3708283 0.4011210 0.4499005 0.4536473 0.4719461 0.4800722 0.4915382 0.4954133 0.5187586 0.5264343 0.5386419 0.5423286 0.6695140 0.6838414 0.6978919 0.7211034 0.7497854 0.7613914 0.8601517 0.8918082 1.0080016 1.0611855 1.1186611 1.1624657 1.2029224 1.2800175 1.2888051 1.3325393 1.3549476 1.3654762 1.4450339 1.4631374 1.5062214 1.5394821 1.5758287 1.6145769 1.6635547 1.7098263 1.7581639 1.7739340 1.8186042 1.8359953 1.8455467 1.8640206 1.9383470 1.9670714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.26667 2934 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141610 -6.5141548 -6.5141476 -6.5119878 -6.5119863 -6.5116714 -6.5116662 -6.5045698 -6.5045576 -6.5045213 -6.5045052 -5.7618783 -5.7618779 -3.3043673 -3.3043671 -3.2771697 -3.2771682 -3.2564547 -3.2564534 -1.5127776 -1.5126538 -1.5102591 -1.5100929 -1.5069182 -1.5067329 -1.5053969 -1.5053774 -1.5036393 -1.5034413 -1.5031649 -1.5030524 -1.5024980 -1.5022508 -1.5012470 -1.5011252 -1.4988322 -1.4986969 -1.4969678 -1.4967673 -0.1770422 -0.1430753 -0.0713278 -0.0469001 0.2970113 0.3220291 0.3667005 0.3916165 0.4356022 0.4452409 0.4678774 0.4783699 0.4822142 0.4943027 0.5130588 0.5210653 0.5401696 0.5441814 0.6647224 0.6750669 0.6944718 0.7194634 0.7493125 0.7674820 0.8624614 0.8932220 0.9999596 1.0468102 1.1103549 1.1427218 1.1808890 1.2545447 1.2796864 1.3077208 1.3520246 1.3559533 1.4367520 1.4444011 1.5117132 1.5410490 1.5602147 1.6571702 1.6962264 1.7029526 1.7943159 1.8058938 1.8162143 1.8274747 1.8373606 1.8659138 1.9356182 1.9692252 1.9964810 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)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.28889 2935 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141685 -6.5141566 -6.5141512 -6.5119880 -6.5119844 -6.5116696 -6.5116652 -6.5045703 -6.5045561 -6.5045186 -6.5045046 -5.7618735 -5.7618731 -3.3044505 -3.3044498 -3.2771619 -3.2771605 -3.2564477 -3.2564467 -1.5124162 -1.5122806 -1.5104521 -1.5102591 -1.5070176 -1.5068520 -1.5048151 -1.5047310 -1.5037684 -1.5035550 -1.5033329 -1.5032132 -1.5024355 -1.5022164 -1.5009744 -1.5008595 -1.4987910 -1.4986396 -1.4969872 -1.4968122 -0.1654001 -0.1325889 -0.0591836 -0.0360941 0.2974641 0.3190956 0.3619632 0.3818619 0.4206548 0.4355586 0.4628095 0.4727782 0.4788618 0.4940182 0.5071842 0.5145836 0.5428247 0.5475052 0.6610036 0.6686458 0.6944070 0.7211677 0.7509207 0.7746900 0.8636390 0.8933382 0.9909626 1.0341162 1.1019937 1.1246287 1.1622982 1.2254162 1.2705273 1.2810013 1.3416678 1.3591405 1.4159469 1.4435021 1.5185252 1.5381532 1.5464122 1.6599654 1.7147659 1.7436389 1.7952033 1.8074666 1.8227527 1.8358167 1.8522439 1.8876490 1.9322314 1.9735558 1.9935676 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)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.31111 2936 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141841 -6.5141799 -6.5141636 -6.5141590 -6.5119862 -6.5119813 -6.5116697 -6.5116640 -6.5045691 -6.5045543 -6.5045157 -6.5045010 -5.7618689 -5.7618686 -3.3045314 -3.3045308 -3.2771544 -3.2771526 -3.2564408 -3.2564399 -1.5121205 -1.5119740 -1.5106036 -1.5104461 -1.5071759 -1.5070223 -1.5044382 -1.5043272 -1.5038147 -1.5035645 -1.5034870 -1.5033231 -1.5023562 -1.5021459 -1.5006980 -1.5005946 -1.4987502 -1.4986095 -1.4969843 -1.4967921 -0.1531160 -0.1216709 -0.0463543 -0.0248717 0.2923298 0.3123940 0.3549761 0.3733382 0.4062391 0.4284872 0.4573321 0.4639552 0.4802137 0.4928499 0.5031768 0.5085921 0.5459729 0.5511481 0.6585191 0.6645779 0.6969578 0.7247044 0.7535075 0.7829034 0.8628476 0.8920833 0.9827429 1.0247324 1.0859748 1.1148719 1.1465966 1.1969008 1.2524820 1.2606807 1.3323294 1.3622022 1.3981997 1.4478232 1.5133205 1.5299655 1.5529579 1.6371988 1.7350361 1.7765259 1.7959480 1.7985545 1.8254848 1.8334106 1.8970415 1.9088318 1.9451641 1.9817502 1.9974393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.33333 2937 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141925 -6.5141895 -6.5141671 -6.5141659 -6.5119809 -6.5119805 -6.5116697 -6.5116633 -6.5045672 -6.5045534 -6.5045123 -6.5044979 -5.7618646 -5.7618643 -3.3046074 -3.3046071 -3.2771473 -3.2771453 -3.2564340 -3.2564334 -1.5118436 -1.5117028 -1.5107113 -1.5105893 -1.5073282 -1.5072086 -1.5043421 -1.5042003 -1.5038225 -1.5036817 -1.5032219 -1.5031631 -1.5022826 -1.5020886 -1.5004170 -1.5003161 -1.4987095 -1.4985856 -1.4969584 -1.4967862 -0.1403134 -0.1104985 -0.0329746 -0.0134410 0.2814348 0.3024013 0.3436403 0.3642730 0.3963947 0.4262150 0.4520218 0.4559643 0.4814694 0.4902732 0.5013137 0.5042450 0.5492883 0.5546458 0.6572894 0.6624656 0.7013839 0.7285254 0.7567443 0.7920550 0.8592343 0.8899786 0.9766255 1.0194718 1.0655298 1.1073297 1.1359787 1.1699076 1.2263576 1.2466941 1.3249300 1.3574909 1.3926169 1.4518096 1.4973251 1.5377060 1.5606511 1.6138788 1.7220020 1.7706223 1.7977560 1.8118100 1.8321000 1.8602487 1.9144864 1.9370260 1.9741371 1.9965636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.35556 2938 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142009 -6.5142004 -6.5141744 -6.5141732 -6.5119829 -6.5119786 -6.5116661 -6.5116641 -6.5045642 -6.5045526 -6.5045108 -6.5044957 -5.7618607 -5.7618602 -3.3046783 -3.3046769 -3.2771405 -3.2771388 -3.2564276 -3.2564272 -1.5116897 -1.5115216 -1.5108351 -1.5106643 -1.5074583 -1.5073615 -1.5044406 -1.5042912 -1.5039082 -1.5038180 -1.5028344 -1.5028083 -1.5022073 -1.5020018 -1.5001757 -1.5000627 -1.4986440 -1.4985331 -1.4969546 -1.4968621 -0.1271635 -0.0993142 -0.0192364 -0.0020882 0.2670419 0.2898630 0.3283050 0.3501861 0.3953421 0.4281949 0.4474012 0.4490678 0.4818499 0.4872288 0.4996631 0.5026711 0.5525718 0.5577642 0.6570915 0.6617794 0.7071184 0.7313526 0.7606375 0.8020550 0.8526126 0.8877813 0.9730721 1.0181498 1.0459370 1.0950475 1.1307417 1.1465105 1.2011287 1.2310112 1.3170693 1.3498216 1.3954992 1.4492153 1.4934637 1.5437923 1.5683245 1.5948928 1.7006880 1.7507988 1.7874315 1.7972400 1.8765221 1.8945767 1.9250403 1.9644114 1.9939557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6830.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.37778 2939 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142096 -6.5142027 -6.5141795 -6.5141782 -6.5119810 -6.5119784 -6.5116669 -6.5116634 -6.5045676 -6.5045507 -6.5045080 -6.5044929 -5.7618570 -5.7618568 -3.3047405 -3.3047402 -3.2771348 -3.2771334 -3.2564221 -3.2564214 -1.5116177 -1.5114326 -1.5107969 -1.5106422 -1.5075781 -1.5075242 -1.5045009 -1.5044679 -1.5040614 -1.5039800 -1.5025177 -1.5024180 -1.5020159 -1.5018863 -1.4998957 -1.4997914 -1.4986271 -1.4985130 -1.4969425 -1.4968819 -0.1138981 -0.0884442 -0.0054168 0.0088031 0.2516725 0.2761524 0.3104830 0.3328018 0.4000533 0.4328824 0.4433751 0.4439197 0.4808282 0.4844577 0.4985715 0.5024846 0.5556708 0.5603679 0.6576278 0.6620361 0.7136930 0.7325106 0.7650668 0.8127385 0.8439546 0.8857695 0.9716789 1.0197546 1.0293049 1.0805831 1.1167194 1.1372702 1.1777422 1.2145134 1.3061223 1.3493283 1.3939602 1.4456339 1.5014498 1.5404155 1.5754932 1.5878920 1.6792337 1.7290797 1.7719320 1.7806275 1.9142949 1.9208649 1.9512116 1.9824026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.40000 2940 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142177 -6.5142169 -6.5141855 -6.5141838 -6.5119803 -6.5119774 -6.5116720 -6.5116636 -6.5045676 -6.5045531 -6.5045069 -6.5044883 -5.7618539 -5.7618537 -3.3047955 -3.3047953 -3.2771297 -3.2771283 -3.2564175 -3.2564170 -1.5116429 -1.5114607 -1.5107409 -1.5106258 -1.5077188 -1.5076717 -1.5046377 -1.5045811 -1.5041818 -1.5041258 -1.5023726 -1.5022210 -1.5017564 -1.5016976 -1.4996869 -1.4996087 -1.4985974 -1.4984985 -1.4969358 -1.4968766 -0.1008387 -0.0783311 0.0080808 0.0187454 0.2372317 0.2627891 0.2918507 0.3146268 0.4069085 0.4373278 0.4404975 0.4418479 0.4785803 0.4820110 0.4984222 0.5023514 0.5584355 0.5624026 0.6585708 0.6628130 0.7205842 0.7322286 0.7694614 0.8237119 0.8349466 0.8836808 0.9713703 1.0163863 1.0232229 1.0672055 1.0974244 1.1349824 1.1575924 1.1984448 1.2951134 1.3551610 1.3826961 1.4505724 1.5110728 1.5294847 1.5837644 1.5913318 1.6604741 1.7067406 1.7541273 1.7635713 1.9260502 1.9606294 1.9793555 1.9985099 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.42222 2941 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142239 -6.5141912 -6.5141887 -6.5119786 -6.5119749 -6.5116708 -6.5116655 -6.5045671 -6.5045532 -6.5045029 -6.5044872 -5.7618514 -5.7618512 -3.3048411 -3.3048406 -3.2771254 -3.2771243 -3.2564141 -3.2564129 -1.5116700 -1.5115189 -1.5106598 -1.5105458 -1.5078305 -1.5078088 -1.5047205 -1.5046782 -1.5042782 -1.5042258 -1.5022995 -1.5020987 -1.5014672 -1.5014563 -1.4995137 -1.4994223 -1.4985901 -1.4984603 -1.4969163 -1.4968829 -0.0884230 -0.0695488 0.0206676 0.0271925 0.2251261 0.2510817 0.2740307 0.2969165 0.4138243 0.4345868 0.4413499 0.4465237 0.4756902 0.4795392 0.4986994 0.5019858 0.5607307 0.5639053 0.6596612 0.6637946 0.7266406 0.7317474 0.7731213 0.8261909 0.8353573 0.8811660 0.9710731 1.0079132 1.0262857 1.0571734 1.0809759 1.1276636 1.1445173 1.1837915 1.2876407 1.3604845 1.3707688 1.4595401 1.5037042 1.5366153 1.5864812 1.6000052 1.6484390 1.6844746 1.7358646 1.7466624 1.9371495 1.9921870 1.9990824 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 87 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)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.44444 2942 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142286 -6.5141939 -6.5141920 -6.5119782 -6.5119735 -6.5116701 -6.5116640 -6.5045653 -6.5045533 -6.5045013 -6.5044834 -5.7618494 -5.7618492 -3.3048757 -3.3048750 -3.2771218 -3.2771208 -3.2564105 -3.2564099 -1.5117020 -1.5115780 -1.5105683 -1.5104771 -1.5078817 -1.5078777 -1.5047853 -1.5047543 -1.5043396 -1.5043041 -1.5022579 -1.5020439 -1.5012499 -1.5012218 -1.4993649 -1.4992443 -1.4985498 -1.4984373 -1.4969035 -1.4968843 -0.0772348 -0.0627999 0.0314455 0.0337422 0.2163442 0.2418687 0.2588487 0.2806391 0.4193037 0.4317777 0.4432485 0.4531640 0.4724253 0.4768056 0.4990485 0.5013991 0.5624271 0.5649801 0.6606819 0.6647320 0.7281696 0.7346836 0.7757739 0.8199751 0.8454873 0.8782160 0.9704070 1.0020836 1.0282275 1.0519396 1.0686967 1.1153710 1.1388961 1.1709575 1.2854052 1.3463293 1.3801284 1.4610531 1.4983112 1.5531604 1.5781935 1.6121140 1.6458488 1.6632701 1.7185136 1.7304866 1.9483762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.46667 2943 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142371 -6.5142331 -6.5142001 -6.5141952 -6.5119773 -6.5119741 -6.5116715 -6.5116632 -6.5045645 -6.5045538 -6.5045018 -6.5044840 -5.7618481 -5.7618480 -3.3049000 -3.3048990 -3.2771194 -3.2771189 -3.2564087 -3.2564080 -1.5117692 -1.5116365 -1.5105324 -1.5104388 -1.5079651 -1.5079356 -1.5048899 -1.5048171 -1.5044381 -1.5043750 -1.5022069 -1.5020243 -1.5010800 -1.5010559 -1.4992683 -1.4991833 -1.4985124 -1.4984165 -1.4969668 -1.4968966 -0.0680053 -0.0588351 0.0375058 0.0400408 0.2112972 0.2348326 0.2490584 0.2669159 0.4227094 0.4295984 0.4470023 0.4593233 0.4689602 0.4736406 0.4993440 0.5007123 0.5634514 0.5657367 0.6614627 0.6654397 0.7274994 0.7383561 0.7777533 0.8154781 0.8540213 0.8752761 0.9696367 0.9973660 1.0303895 1.0488141 1.0617569 1.1048332 1.1366470 1.1601381 1.2883310 1.3303403 1.3943932 1.4485872 1.5083865 1.5604992 1.5741574 1.6212446 1.6435334 1.6514783 1.7040143 1.7159243 1.9592295 1.9979880 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.48889 2944 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142371 -6.5142331 -6.5142001 -6.5141955 -6.5119769 -6.5119737 -6.5116714 -6.5116626 -6.5045637 -6.5045532 -6.5045013 -6.5044826 -5.7618474 -5.7618474 -3.3049113 -3.3049106 -3.2771184 -3.2771178 -3.2564075 -3.2564068 -1.5117684 -1.5116477 -1.5105012 -1.5104120 -1.5080148 -1.5079557 -1.5048642 -1.5048034 -1.5044418 -1.5043855 -1.5021759 -1.5019853 -1.5010108 -1.5009782 -1.4992165 -1.4991418 -1.4984896 -1.4984042 -1.4969633 -1.4969073 -0.0615721 -0.0582233 0.0395726 0.0444046 0.2094556 0.2298802 0.2464481 0.2576646 0.4244590 0.4281530 0.4505645 0.4642424 0.4664635 0.4699708 0.4996478 0.5001200 0.5638990 0.5661565 0.6618885 0.6658171 0.7270720 0.7401845 0.7791032 0.8129470 0.8593635 0.8730936 0.9691412 0.9942362 1.0347877 1.0428420 1.0608590 1.0987052 1.1371070 1.1526616 1.2940195 1.3181384 1.4088795 1.4332146 1.5240992 1.5442154 1.5926151 1.6118367 1.6451299 1.6513965 1.6962550 1.7054260 1.9677443 1.9916638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 1247.618 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.00000 2945 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140945 -6.5140853 -6.5140737 -6.5140673 -6.5120060 -6.5120048 -6.5116813 -6.5116687 -6.5045822 -6.5045731 -6.5045415 -6.5045192 -5.7619164 -5.7619157 -3.3036977 -3.3036949 -3.2772332 -3.2772320 -3.2565111 -3.2565092 -1.5162403 -1.5161274 -1.5103973 -1.5103389 -1.5085554 -1.5083564 -1.5054088 -1.5052993 -1.5035165 -1.5033338 -1.5029302 -1.5026807 -1.5016523 -1.5016447 -1.5014663 -1.5013739 -1.4990383 -1.4989732 -1.4970433 -1.4969140 -0.2411789 -0.2076985 -0.1503895 -0.1232118 0.2652778 0.3014124 0.3764763 0.4373548 0.4626288 0.4761341 0.4920448 0.4938240 0.5137015 0.5160780 0.5166799 0.5254418 0.5373219 0.5477810 0.6999241 0.7079555 0.8306626 0.8575807 0.8655657 0.9186348 0.9325474 0.9714287 1.0188043 1.1016601 1.1558424 1.1655311 1.2359100 1.2763174 1.3213060 1.3470279 1.4413073 1.4528651 1.4745671 1.4939791 1.5458290 1.5752958 1.6195139 1.6209581 1.6619272 1.6852748 1.6935038 1.7121998 1.7441221 1.7700471 1.7991601 1.8010159 1.8404290 1.8693831 1.8753111 1.9069948 1.9307452 1.9555680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.02222 2946 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140809 -6.5140735 -6.5140649 -6.5120059 -6.5120035 -6.5116779 -6.5116672 -6.5045823 -6.5045704 -6.5045403 -6.5045197 -5.7619160 -5.7619154 -3.3037026 -3.3037009 -3.2772324 -3.2772313 -3.2565099 -3.2565087 -1.5161881 -1.5160744 -1.5103060 -1.5102279 -1.5085284 -1.5083749 -1.5054091 -1.5052767 -1.5035089 -1.5033006 -1.5029178 -1.5026654 -1.5016553 -1.5016349 -1.5014217 -1.5013961 -1.4990385 -1.4989269 -1.4970399 -1.4969159 -0.2406776 -0.2072279 -0.1498616 -0.1227171 0.2657118 0.3018178 0.3765884 0.4371272 0.4627347 0.4752915 0.4923555 0.4938834 0.5124470 0.5141125 0.5190534 0.5272799 0.5372249 0.5478299 0.7000399 0.7081146 0.8302109 0.8575196 0.8605262 0.9136164 0.9251973 0.9647391 1.0197915 1.1028287 1.1638070 1.1738393 1.2364704 1.2777743 1.3255626 1.3501393 1.4369992 1.4496744 1.4694936 1.4879775 1.5483241 1.5699545 1.6040876 1.6367765 1.6566266 1.6795298 1.6934871 1.7185282 1.7437855 1.7735495 1.7995952 1.8087445 1.8426304 1.8726778 1.8782265 1.9060935 1.9313878 1.9604233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.04444 2947 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140812 -6.5140782 -6.5140686 -6.5120066 -6.5120022 -6.5116762 -6.5116693 -6.5045800 -6.5045699 -6.5045402 -6.5045201 -5.7619150 -5.7619144 -3.3037207 -3.3037186 -3.2772305 -3.2772297 -3.2565089 -3.2565074 -1.5160709 -1.5159412 -1.5101595 -1.5101104 -1.5085814 -1.5084562 -1.5054679 -1.5053300 -1.5034684 -1.5032757 -1.5028847 -1.5026372 -1.5017419 -1.5017005 -1.5014747 -1.5014476 -1.4990494 -1.4989185 -1.4970337 -1.4968974 -0.2391750 -0.2058177 -0.1482787 -0.1212342 0.2670065 0.3030255 0.3769026 0.4364123 0.4630130 0.4731756 0.4923403 0.4946894 0.5102463 0.5120685 0.5220082 0.5313561 0.5369007 0.5479535 0.7003687 0.7085739 0.8274206 0.8482170 0.8570085 0.9001197 0.9059760 0.9470686 1.0221843 1.1056662 1.1850226 1.1959098 1.2380839 1.2805639 1.3373370 1.3587088 1.4232659 1.4387928 1.4639345 1.4775802 1.5343301 1.5661497 1.5940801 1.6168418 1.6693498 1.6745953 1.7006859 1.7157380 1.7490542 1.7808016 1.8054986 1.8244900 1.8539542 1.8691408 1.8937415 1.9108022 1.9294353 1.9716903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.06667 2948 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140953 -6.5140885 -6.5140785 -6.5140750 -6.5120058 -6.5120009 -6.5116748 -6.5116698 -6.5045772 -6.5045703 -6.5045404 -6.5045224 -5.7619134 -5.7619128 -3.3037500 -3.3037480 -3.2772279 -3.2772271 -3.2565069 -3.2565052 -1.5158940 -1.5157863 -1.5099159 -1.5098968 -1.5086311 -1.5085095 -1.5055065 -1.5053810 -1.5034252 -1.5032239 -1.5028476 -1.5026014 -1.5018836 -1.5018410 -1.5015430 -1.5014969 -1.4990605 -1.4989133 -1.4970088 -1.4968987 -0.2366740 -0.2034715 -0.1456432 -0.1187664 0.2691447 0.3050170 0.3773535 0.4351312 0.4632948 0.4706347 0.4916604 0.4959901 0.5082878 0.5106049 0.5248686 0.5358115 0.5366761 0.5481068 0.7008931 0.7092979 0.8150365 0.8386873 0.8540654 0.8801842 0.8830564 0.9227979 1.0250537 1.1089105 1.2142636 1.2259323 1.2406250 1.2816917 1.3515754 1.3685399 1.4079852 1.4242380 1.4595245 1.4727977 1.5113230 1.5555616 1.5782374 1.5869591 1.6637318 1.6903401 1.6943416 1.7309485 1.7566164 1.7888239 1.8162733 1.8413001 1.8636235 1.8791337 1.9049933 1.9172569 1.9387044 1.9851473 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.08889 2949 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140915 -6.5140815 -6.5140793 -6.5120048 -6.5119986 -6.5116745 -6.5116692 -6.5045761 -6.5045686 -6.5045381 -6.5045222 -5.7619111 -5.7619105 -3.3037890 -3.3037878 -3.2772241 -3.2772231 -3.2565035 -3.2565021 -1.5156791 -1.5155468 -1.5096274 -1.5096148 -1.5087078 -1.5085892 -1.5055589 -1.5054430 -1.5033730 -1.5031783 -1.5027985 -1.5025493 -1.5019513 -1.5019179 -1.5016240 -1.5015759 -1.4990459 -1.4989062 -1.4970007 -1.4968696 -0.2331796 -0.2001957 -0.1419590 -0.1153193 0.2720970 0.3077550 0.3778309 0.4331773 0.4630556 0.4687225 0.4907025 0.4966886 0.5073499 0.5098191 0.5272190 0.5350152 0.5413294 0.5482200 0.7015530 0.7102053 0.7926583 0.8327249 0.8420024 0.8544019 0.8718423 0.8955949 1.0278504 1.1115837 1.2425681 1.2457968 1.2576198 1.2808712 1.3548305 1.3694927 1.4037076 1.4192416 1.4558128 1.4745463 1.4958222 1.5335877 1.5565067 1.5590892 1.6459166 1.6699027 1.7252796 1.7461057 1.7751459 1.7970046 1.8235027 1.8606407 1.8652810 1.8836130 1.9247715 1.9298773 1.9659002 1.9962661 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.11111 2950 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140984 -6.5140968 -6.5140878 -6.5140850 -6.5120027 -6.5119975 -6.5116741 -6.5116687 -6.5045745 -6.5045641 -6.5045375 -6.5045218 -5.7619082 -5.7619078 -3.3038382 -3.3038377 -3.2772193 -3.2772184 -3.2564984 -3.2564980 -1.5153751 -1.5152615 -1.5092639 -1.5092607 -1.5088355 -1.5087036 -1.5056420 -1.5055403 -1.5033003 -1.5030907 -1.5027172 -1.5024776 -1.5020422 -1.5020035 -1.5017130 -1.5016901 -1.4990181 -1.4988735 -1.4969984 -1.4968697 -0.2286996 -0.1960002 -0.1372326 -0.1109019 0.2758148 0.3111819 0.3781747 0.4304418 0.4617110 0.4683739 0.4894934 0.4961781 0.5079253 0.5096940 0.5285616 0.5331545 0.5458606 0.5482053 0.7022589 0.7110656 0.7680111 0.8144905 0.8188662 0.8420318 0.8650956 0.8732614 1.0303431 1.1131005 1.2434606 1.2578494 1.2784957 1.2964096 1.3476954 1.3623767 1.3997644 1.4258061 1.4632779 1.4783371 1.4939610 1.5099726 1.5312336 1.5408219 1.6210804 1.6468642 1.7499196 1.7619571 1.7895552 1.8166198 1.8295074 1.8542881 1.8683190 1.9005319 1.9480461 1.9600337 1.9894283 1.9968048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.13333 2951 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5141023 -6.5140930 -6.5140906 -6.5120007 -6.5119942 -6.5116744 -6.5116680 -6.5045725 -6.5045625 -6.5045361 -6.5045213 -5.7619049 -5.7619044 -3.3038968 -3.3038962 -3.2772141 -3.2772131 -3.2564935 -3.2564929 -1.5150417 -1.5149573 -1.5090446 -1.5089106 -1.5087637 -1.5087358 -1.5057546 -1.5056622 -1.5032275 -1.5030828 -1.5026201 -1.5024487 -1.5020898 -1.5020432 -1.5018413 -1.5018237 -1.4989833 -1.4988638 -1.4969732 -1.4968655 -0.2232448 -0.1908986 -0.1314725 -0.1055258 0.2802266 0.3152089 0.3781810 0.4268492 0.4599171 0.4691157 0.4878790 0.4947416 0.5095384 0.5102687 0.5281589 0.5305067 0.5476315 0.5495873 0.7028061 0.7111784 0.7449379 0.7899446 0.7921022 0.8285489 0.8513913 0.8723573 1.0323555 1.1130133 1.2311657 1.2586272 1.2784565 1.3217413 1.3341069 1.3729211 1.3896589 1.4325079 1.4678403 1.4732137 1.4885399 1.5100932 1.5231249 1.5398399 1.5944537 1.6216807 1.7520230 1.7872391 1.7965568 1.8242993 1.8402316 1.8596522 1.8710473 1.9263250 1.9644487 1.9754989 1.9950808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.15556 2952 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5141119 -6.5141052 -6.5140986 -6.5119985 -6.5119955 -6.5116738 -6.5116697 -6.5045712 -6.5045618 -6.5045343 -6.5045209 -5.7619012 -5.7619006 -3.3039638 -3.3039631 -3.2772080 -3.2772068 -3.2564880 -3.2564873 -1.5147052 -1.5146401 -1.5091931 -1.5090462 -1.5083715 -1.5083243 -1.5058979 -1.5058024 -1.5031611 -1.5030686 -1.5025886 -1.5024642 -1.5021504 -1.5021087 -1.5019975 -1.5019086 -1.4989507 -1.4988466 -1.4969665 -1.4968804 -0.2168294 -0.1849094 -0.1246905 -0.0992091 0.2852260 0.3197015 0.3776100 0.4223710 0.4584361 0.4702060 0.4856062 0.4929823 0.5103296 0.5121583 0.5247937 0.5278936 0.5467023 0.5513633 0.7026831 0.7080834 0.7273081 0.7660309 0.7683425 0.8038811 0.8503685 0.8744852 1.0336130 1.1107830 1.2099050 1.2571144 1.2670601 1.3127884 1.3337472 1.3826719 1.3913140 1.4357051 1.4523119 1.4685463 1.4940951 1.5022622 1.5478672 1.5649213 1.5743795 1.5963673 1.7492648 1.7775347 1.8145490 1.8276219 1.8396613 1.8730174 1.9031970 1.9350856 1.9558124 1.9903958 1.9978378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.17778 2953 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141192 -6.5141131 -6.5141053 -6.5119975 -6.5119927 -6.5116696 -6.5116653 -6.5045667 -6.5045588 -6.5045298 -6.5045185 -5.7618969 -5.7618965 -3.3040373 -3.3040361 -3.2772010 -3.2771991 -3.2564818 -3.2564812 -1.5142800 -1.5141920 -1.5093800 -1.5092334 -1.5078310 -1.5077936 -1.5060323 -1.5059062 -1.5031354 -1.5030564 -1.5026146 -1.5025131 -1.5022209 -1.5020963 -1.5020026 -1.5019011 -1.4989074 -1.4988047 -1.4969653 -1.4968010 -0.2094721 -0.1780563 -0.1169017 -0.0919727 0.2906498 0.3244511 0.3762178 0.4170077 0.4574725 0.4712316 0.4823638 0.4912145 0.5086008 0.5138816 0.5203734 0.5253342 0.5448853 0.5507396 0.6973116 0.7019825 0.7184666 0.7433683 0.7530308 0.7798027 0.8523137 0.8773754 1.0336338 1.1057011 1.1873582 1.2358319 1.2717672 1.2863537 1.3307917 1.3756992 1.3832455 1.4186618 1.4625808 1.4843792 1.5011073 1.5074178 1.5406840 1.5689291 1.5977678 1.6061123 1.7364541 1.7720993 1.8162012 1.8229679 1.8433851 1.8923155 1.9218272 1.9438983 1.9575393 1.9875025 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 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.20000 2954 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141390 -6.5141292 -6.5141219 -6.5141155 -6.5119941 -6.5119913 -6.5116714 -6.5116658 -6.5045655 -6.5045568 -6.5045283 -6.5045195 -5.7618925 -5.7618921 -3.3041160 -3.3041150 -3.2771937 -3.2771919 -3.2564753 -3.2564750 -1.5139106 -1.5138246 -1.5095731 -1.5094451 -1.5073301 -1.5072898 -1.5062159 -1.5060647 -1.5032052 -1.5030827 -1.5027233 -1.5026243 -1.5023397 -1.5022006 -1.5019026 -1.5017836 -1.4988999 -1.4987771 -1.4969628 -1.4967838 -0.2011982 -0.1703725 -0.1081271 -0.0838472 0.2962392 0.3291096 0.3738071 0.4107364 0.4568569 0.4718196 0.4775576 0.4894531 0.5018372 0.5114308 0.5191626 0.5248525 0.5420358 0.5473599 0.6861828 0.6975820 0.7111458 0.7268738 0.7466395 0.7599462 0.8551391 0.8806689 1.0316699 1.0970578 1.1667798 1.2124911 1.2586622 1.2784609 1.3161303 1.3581011 1.3728018 1.3911953 1.4727192 1.4886955 1.5160518 1.5303576 1.5421372 1.5519278 1.6392094 1.6411199 1.7229952 1.7708421 1.8060181 1.8215690 1.8445612 1.8847500 1.9288689 1.9673122 1.9824813 1.9888921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.22222 2955 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141363 -6.5141297 -6.5141263 -6.5119900 -6.5119864 -6.5116712 -6.5116650 -6.5045646 -6.5045554 -6.5045263 -6.5045128 -5.7618878 -5.7618874 -3.3041980 -3.3041972 -3.2771853 -3.2771842 -3.2564681 -3.2564676 -1.5134949 -1.5134207 -1.5097526 -1.5096264 -1.5069136 -1.5068415 -1.5062107 -1.5061139 -1.5033175 -1.5031560 -1.5028238 -1.5027142 -1.5024303 -1.5022661 -1.5016931 -1.5015602 -1.4988227 -1.4987419 -1.4969591 -1.4967659 -0.1920393 -0.1618991 -0.0983935 -0.0748720 0.3015684 0.3330583 0.3703483 0.4035285 0.4560078 0.4697392 0.4716862 0.4868490 0.4939936 0.5039157 0.5198134 0.5265282 0.5385599 0.5421381 0.6771427 0.6899639 0.7020211 0.7192951 0.7461001 0.7473902 0.8583508 0.8841175 1.0268773 1.0846647 1.1500879 1.1893615 1.2324864 1.2841743 1.2925523 1.3383815 1.3575049 1.3735743 1.4616358 1.4833849 1.5147568 1.5406869 1.5721103 1.5773987 1.6564769 1.6838659 1.7318183 1.7653835 1.7959300 1.8234185 1.8430404 1.8635381 1.9405247 1.9654350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.24444 2956 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141563 -6.5141480 -6.5141391 -6.5141369 -6.5119892 -6.5119857 -6.5116707 -6.5116655 -6.5045638 -6.5045535 -6.5045275 -6.5045107 -5.7618830 -5.7618826 -3.3042823 -3.3042813 -3.2771775 -3.2771762 -3.2564610 -3.2564608 -1.5131203 -1.5130058 -1.5099470 -1.5098693 -1.5068216 -1.5066780 -1.5059233 -1.5058475 -1.5034591 -1.5032701 -1.5030109 -1.5028459 -1.5024821 -1.5022872 -1.5014830 -1.5013405 -1.4987949 -1.4987215 -1.4969612 -1.4967744 -0.1820383 -0.1526923 -0.0877372 -0.0651014 0.3058909 0.3351593 0.3661890 0.3954029 0.4537281 0.4579098 0.4702739 0.4820979 0.4894632 0.4960033 0.5178491 0.5261987 0.5364469 0.5388151 0.6701010 0.6804280 0.6961158 0.7167830 0.7399054 0.7510254 0.8616341 0.8874252 1.0187742 1.0693584 1.1379345 1.1660621 1.2091371 1.2648109 1.2854555 1.3199243 1.3356983 1.3679446 1.4438798 1.4717920 1.5178673 1.5428047 1.5948378 1.6189044 1.6677254 1.7155338 1.7577361 1.7673064 1.7963061 1.8220354 1.8342191 1.8531216 1.9477512 1.9568305 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 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.26667 2957 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141613 -6.5141555 -6.5141479 -6.5119898 -6.5119871 -6.5116710 -6.5116646 -6.5045640 -6.5045531 -6.5045266 -6.5045092 -5.7618782 -5.7618780 -3.3043673 -3.3043671 -3.2771696 -3.2771682 -3.2564542 -3.2564539 -1.5127738 -1.5126421 -1.5102273 -1.5100918 -1.5069249 -1.5067746 -1.5054061 -1.5054002 -1.5036258 -1.5034294 -1.5032067 -1.5030902 -1.5024632 -1.5022836 -1.5012436 -1.5011125 -1.4987515 -1.4986891 -1.4969732 -1.4968040 -0.1712508 -0.1428252 -0.0762065 -0.0546072 0.3079221 0.3336864 0.3620797 0.3866407 0.4433699 0.4487276 0.4674701 0.4775999 0.4834610 0.4933242 0.5121453 0.5207470 0.5375651 0.5408093 0.6645211 0.6720780 0.6940281 0.7176007 0.7383186 0.7570656 0.8646073 0.8901926 1.0078959 1.0528434 1.1282915 1.1437515 1.1886401 1.2358850 1.2784571 1.2945570 1.3312406 1.3607123 1.4237515 1.4642652 1.5241552 1.5487444 1.5843891 1.6646001 1.7016027 1.7067792 1.7816972 1.7906690 1.8013481 1.8248223 1.8311100 1.8552892 1.9442722 1.9578917 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)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.28889 2958 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141714 -6.5141686 -6.5141557 -6.5141496 -6.5119862 -6.5119847 -6.5116689 -6.5116628 -6.5045620 -6.5045508 -6.5045234 -6.5045057 -5.7618734 -5.7618731 -3.3044502 -3.3044497 -3.2771616 -3.2771604 -3.2564472 -3.2564467 -1.5124083 -1.5122713 -1.5103838 -1.5102364 -1.5070133 -1.5068826 -1.5048232 -1.5047523 -1.5037251 -1.5035247 -1.5033704 -1.5032275 -1.5023968 -1.5022081 -1.5009615 -1.5008396 -1.4987117 -1.4986305 -1.4969614 -1.4967913 -0.1597495 -0.1323945 -0.0638657 -0.0434867 0.3057770 0.3275657 0.3578140 0.3779173 0.4285286 0.4419362 0.4633683 0.4712165 0.4807562 0.4930200 0.5057637 0.5136828 0.5406416 0.5450986 0.6604313 0.6661635 0.6948370 0.7213090 0.7393122 0.7646109 0.8667243 0.8919037 0.9958051 1.0370519 1.1114153 1.1308413 1.1705948 1.2071603 1.2648956 1.2679286 1.3369949 1.3516223 1.4034502 1.4638431 1.5316035 1.5553678 1.5647892 1.6811726 1.7062088 1.7426932 1.7818568 1.7921202 1.8195313 1.8302558 1.8532296 1.8805832 1.9385078 1.9643198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.31111 2959 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141789 -6.5141610 -6.5141563 -6.5119831 -6.5119806 -6.5116705 -6.5116620 -6.5045614 -6.5045494 -6.5045207 -6.5045024 -5.7618688 -5.7618686 -3.3045309 -3.3045303 -3.2771540 -3.2771526 -3.2564403 -3.2564392 -1.5121333 -1.5119493 -1.5105188 -1.5104186 -1.5071690 -1.5070576 -1.5044339 -1.5043398 -1.5037864 -1.5035243 -1.5034902 -1.5033211 -1.5023204 -1.5021574 -1.5006843 -1.5005732 -1.4986586 -1.4985856 -1.4969544 -1.4968246 -0.1476335 -0.1215303 -0.0508067 -0.0318767 0.2979568 0.3175638 0.3509255 0.3693342 0.4158750 0.4366803 0.4586237 0.4635868 0.4810926 0.4920115 0.5014956 0.5073546 0.5445331 0.5499218 0.6578756 0.6625807 0.6977821 0.7268668 0.7416861 0.7733646 0.8671672 0.8920296 0.9844067 1.0237808 1.0884553 1.1235144 1.1559841 1.1796897 1.2387393 1.2520766 1.3383905 1.3491957 1.3862803 1.4679946 1.5341309 1.5457578 1.5670176 1.6569535 1.7154166 1.7740657 1.7963142 1.7998392 1.8132654 1.8352422 1.8935568 1.9136110 1.9451446 1.9711822 1.9985130 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.33333 2960 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141929 -6.5141897 -6.5141686 -6.5141668 -6.5119840 -6.5119833 -6.5116713 -6.5116614 -6.5045623 -6.5045482 -6.5045185 -6.5045017 -5.7618646 -5.7618643 -3.3046078 -3.3046071 -3.2771471 -3.2771460 -3.2564337 -3.2564331 -1.5118761 -1.5117325 -1.5106934 -1.5105990 -1.5073326 -1.5072445 -1.5043698 -1.5042520 -1.5038144 -1.5036923 -1.5032278 -1.5031722 -1.5022652 -1.5021246 -1.5004215 -1.5003152 -1.4986291 -1.4985432 -1.4969823 -1.4968778 -0.1350356 -0.1104064 -0.0371565 -0.0199622 0.2851328 0.3047782 0.3394855 0.3584544 0.4089339 0.4351036 0.4538887 0.4563557 0.4817245 0.4895400 0.4998224 0.5030460 0.5487634 0.5547479 0.6566919 0.6608490 0.7022753 0.7328554 0.7452675 0.7831009 0.8649308 0.8903816 0.9752673 1.0143861 1.0659602 1.1121935 1.1438845 1.1573477 1.2123844 1.2360560 1.3277479 1.3576560 1.3767942 1.4720820 1.5186214 1.5520819 1.5755283 1.6332584 1.6993685 1.7776674 1.7957995 1.8106736 1.8359092 1.8588044 1.9162231 1.9353432 1.9754268 1.9842474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11580.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.35556 2961 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5142008 -6.5141756 -6.5141734 -6.5119829 -6.5119812 -6.5116696 -6.5116626 -6.5045621 -6.5045472 -6.5045159 -6.5044995 -5.7618606 -5.7618603 -3.3046786 -3.3046775 -3.2771405 -3.2771395 -3.2564279 -3.2564272 -1.5117255 -1.5115510 -1.5107810 -1.5106695 -1.5074705 -1.5074071 -1.5044467 -1.5043773 -1.5039201 -1.5038422 -1.5028443 -1.5028232 -1.5021735 -1.5020403 -1.5001811 -1.5000562 -1.4985953 -1.4985062 -1.4969782 -1.4968829 -0.1221347 -0.0992579 -0.0230952 -0.0079996 0.2695479 0.2901830 0.3240279 0.3434954 0.4087189 0.4369648 0.4495136 0.4503305 0.4813858 0.4868759 0.4986156 0.5017245 0.5530666 0.5593252 0.6565614 0.6604410 0.7079448 0.7375034 0.7506749 0.7935807 0.8592483 0.8873789 0.9691614 1.0093553 1.0456538 1.0971460 1.1232506 1.1495505 1.1875479 1.2191768 1.3152633 1.3632150 1.3790389 1.4678015 1.5121681 1.5614606 1.5793888 1.6158801 1.6782387 1.7663581 1.7813109 1.8058728 1.8794936 1.8944838 1.9226816 1.9514867 1.9936892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11384.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6830.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.37778 2962 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142069 -6.5142040 -6.5141795 -6.5141764 -6.5119805 -6.5119791 -6.5116700 -6.5116624 -6.5045605 -6.5045468 -6.5045132 -6.5044969 -5.7618570 -5.7618568 -3.3047406 -3.3047402 -3.2771348 -3.2771336 -3.2564223 -3.2564216 -1.5116439 -1.5114459 -1.5107294 -1.5106454 -1.5076021 -1.5075517 -1.5045373 -1.5044786 -1.5040613 -1.5039856 -1.5025012 -1.5024444 -1.5019724 -1.5018970 -1.4999008 -1.4997717 -1.4985533 -1.4985215 -1.4969652 -1.4968603 -0.1091757 -0.0883993 -0.0088871 0.0036608 0.2533110 0.2749502 0.3061966 0.3260245 0.4125559 0.4404091 0.4452940 0.4470555 0.4797872 0.4846012 0.4980887 0.5018306 0.5572418 0.5634780 0.6571433 0.6608954 0.7145405 0.7399572 0.7578845 0.8044669 0.8503822 0.8837337 0.9658235 1.0077863 1.0288329 1.0816589 1.1008398 1.1457188 1.1648414 1.2023588 1.3038686 1.3682458 1.3866135 1.4552082 1.5182594 1.5665479 1.5730417 1.6148456 1.6577610 1.7487376 1.7661476 1.7961775 1.9154637 1.9218096 1.9405545 1.9616378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.40000 2963 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142170 -6.5141861 -6.5141849 -6.5119824 -6.5119790 -6.5116740 -6.5116638 -6.5045614 -6.5045488 -6.5045167 -6.5044959 -5.7618539 -5.7618538 -3.3047956 -3.3047955 -3.2771301 -3.2771288 -3.2564179 -3.2564173 -1.5116569 -1.5115091 -1.5106808 -1.5106290 -1.5077475 -1.5077093 -1.5046754 -1.5046207 -1.5042072 -1.5041516 -1.5023867 -1.5022605 -1.5017412 -1.5016993 -1.4996979 -1.4995840 -1.4985651 -1.4985066 -1.4969880 -1.4969188 -0.0964960 -0.0782552 0.0050741 0.0145590 0.2380234 0.2602438 0.2877655 0.3078713 0.4176900 0.4390674 0.4456956 0.4477862 0.4775191 0.4824855 0.4984048 0.5019956 0.5610900 0.5670761 0.6580927 0.6618042 0.7218701 0.7407621 0.7656754 0.8150488 0.8399172 0.8799169 0.9641034 1.0064475 1.0180775 1.0676472 1.0810565 1.1389835 1.1457263 1.1865182 1.2962548 1.3761214 1.3893112 1.4464638 1.5261029 1.5511945 1.5797650 1.6230901 1.6418319 1.7282382 1.7503773 1.7834575 1.9246669 1.9545153 1.9666329 1.9731713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.42222 2964 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142230 -6.5141906 -6.5141889 -6.5119831 -6.5119768 -6.5116726 -6.5116627 -6.5045607 -6.5045489 -6.5045156 -6.5044927 -5.7618514 -5.7618513 -3.3048409 -3.3048406 -3.2771258 -3.2771244 -3.2564147 -3.2564135 -1.5116812 -1.5115645 -1.5105908 -1.5105476 -1.5078272 -1.5078015 -1.5047585 -1.5047130 -1.5042956 -1.5042532 -1.5023233 -1.5021487 -1.5015132 -1.5014644 -1.4995153 -1.4993954 -1.4985340 -1.4984717 -1.4969868 -1.4968889 -0.0845485 -0.0693685 0.0182017 0.0241394 0.2249418 0.2470732 0.2704285 0.2902755 0.4221879 0.4358414 0.4466665 0.4533159 0.4749959 0.4804061 0.4989913 0.5019268 0.5644150 0.5700379 0.6591595 0.6628820 0.7296776 0.7406479 0.7727991 0.8212708 0.8331045 0.8760818 0.9627801 1.0008346 1.0162788 1.0555597 1.0664005 1.1254573 1.1340408 1.1720106 1.2939688 1.3805870 1.3874904 1.4491482 1.5185762 1.5477803 1.5843325 1.6273264 1.6408785 1.7067329 1.7347439 1.7687247 1.9332916 1.9741116 1.9863074 1.9919270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.44444 2965 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142330 -6.5142295 -6.5141960 -6.5141930 -6.5119851 -6.5119771 -6.5116753 -6.5116637 -6.5045608 -6.5045511 -6.5045168 -6.5044926 -5.7618495 -5.7618494 -3.3048760 -3.3048758 -3.2771225 -3.2771216 -3.2564120 -3.2564112 -1.5117443 -1.5116330 -1.5105405 -1.5104869 -1.5079473 -1.5079048 -1.5048701 -1.5048061 -1.5043718 -1.5043531 -1.5022803 -1.5021042 -1.5012970 -1.5012574 -1.4993840 -1.4992914 -1.4985246 -1.4984593 -1.4970597 -1.4969164 -0.0739269 -0.0624030 0.0295617 0.0319094 0.2150238 0.2361507 0.2560163 0.2742988 0.4250687 0.4331896 0.4499258 0.4588173 0.4722523 0.4782980 0.4995095 0.5016030 0.5670458 0.5723056 0.6601357 0.6638879 0.7368391 0.7409634 0.7778601 0.8151048 0.8391420 0.8722421 0.9614078 0.9948550 1.0170211 1.0446408 1.0597975 1.1115078 1.1258872 1.1585819 1.2971671 1.3660238 1.3999604 1.4591817 1.5010778 1.5467550 1.5899507 1.6310771 1.6511461 1.6850640 1.7204422 1.7531450 1.9426905 1.9879983 1.9995380 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.46667 2966 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142354 -6.5142326 -6.5141970 -6.5141951 -6.5119806 -6.5119753 -6.5116740 -6.5116627 -6.5045598 -6.5045499 -6.5045128 -6.5044898 -5.7618481 -5.7618480 -3.3048994 -3.3048990 -3.2771200 -3.2771192 -3.2564092 -3.2564090 -1.5117740 -1.5116564 -1.5104745 -1.5104399 -1.5079853 -1.5079449 -1.5049080 -1.5048539 -1.5044069 -1.5043880 -1.5022195 -1.5020522 -1.5011013 -1.5010805 -1.4992776 -1.4991871 -1.4984919 -1.4984128 -1.4970219 -1.4969057 -0.0653511 -0.0580694 0.0366140 0.0388402 0.2087883 0.2278078 0.2466288 0.2611514 0.4266213 0.4312006 0.4544901 0.4636410 0.4692363 0.4761060 0.4999066 0.5011276 0.5688611 0.5738412 0.6608735 0.6646509 0.7382592 0.7466282 0.7791879 0.8090990 0.8466925 0.8686516 0.9603208 0.9900397 1.0179360 1.0351244 1.0607811 1.0990831 1.1223094 1.1463245 1.3049261 1.3496510 1.4139518 1.4660824 1.4898410 1.5360202 1.6030893 1.6395519 1.6580822 1.6658272 1.7100790 1.7381365 1.9518827 1.9968700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.355 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.48889 2967 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142376 -6.5141991 -6.5141962 -6.5119803 -6.5119754 -6.5116747 -6.5116638 -6.5045600 -6.5045503 -6.5045111 -6.5044907 -5.7618475 -5.7618474 -3.3049113 -3.3049112 -3.2771190 -3.2771182 -3.2564084 -3.2564079 -1.5117930 -1.5116817 -1.5104449 -1.5104417 -1.5080355 -1.5080136 -1.5049496 -1.5048934 -1.5044579 -1.5043980 -1.5022209 -1.5020339 -1.5010217 -1.5010159 -1.4992470 -1.4991463 -1.4984896 -1.4984050 -1.4970158 -1.4969139 -0.0596119 -0.0569283 0.0393577 0.0435182 0.2060439 0.2228131 0.2432356 0.2527152 0.4274722 0.4299371 0.4586837 0.4659919 0.4673312 0.4740665 0.5002339 0.5006557 0.5697802 0.5746174 0.6612670 0.6650563 0.7380022 0.7521084 0.7774221 0.8068367 0.8515177 0.8660844 0.9597909 0.9869843 1.0207686 1.0272745 1.0652693 1.0895381 1.1238674 1.1367888 1.3151116 1.3350696 1.4265028 1.4583659 1.4961661 1.5229331 1.6202424 1.6411881 1.6489627 1.6640770 1.7073511 1.7263359 1.9583735 1.9958264 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)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.00000 2968 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140862 -6.5140723 -6.5140670 -6.5120069 -6.5120033 -6.5116695 -6.5116669 -6.5045706 -6.5045680 -6.5045365 -6.5045225 -5.7619162 -5.7619158 -3.3036966 -3.3036954 -3.2772323 -3.2772318 -3.2565093 -3.2565081 -1.5161708 -1.5161167 -1.5103894 -1.5102993 -1.5085392 -1.5084165 -1.5053495 -1.5052828 -1.5034135 -1.5031521 -1.5030114 -1.5027403 -1.5015740 -1.5015569 -1.5014355 -1.5013818 -1.4989924 -1.4989076 -1.4969935 -1.4969000 -0.2342525 -0.2094808 -0.1526618 -0.1319194 0.2822077 0.3132849 0.3779895 0.4291502 0.4546731 0.4694817 0.4917801 0.4929881 0.5146785 0.5162877 0.5185524 0.5250138 0.5378869 0.5459392 0.6931714 0.6983882 0.8322945 0.8504662 0.8737227 0.9114326 0.9354254 0.9637421 1.0385385 1.1030228 1.1573659 1.1638191 1.2363679 1.2722689 1.3217798 1.3490830 1.4501188 1.4683576 1.4879856 1.5031702 1.5666892 1.5933621 1.6192799 1.6273576 1.6592019 1.6608304 1.6843630 1.7018406 1.7165036 1.7492562 1.7737637 1.7860168 1.8345751 1.8653018 1.8717109 1.8976807 1.9363293 1.9593295 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)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.02222 2969 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140811 -6.5140734 -6.5140669 -6.5120057 -6.5120021 -6.5116705 -6.5116682 -6.5045735 -6.5045674 -6.5045369 -6.5045217 -5.7619158 -5.7619154 -3.3037026 -3.3037008 -3.2772315 -3.2772314 -3.2565087 -3.2565080 -1.5161396 -1.5160726 -1.5103085 -1.5102368 -1.5085023 -1.5084133 -1.5053761 -1.5052856 -1.5034029 -1.5031472 -1.5029930 -1.5027451 -1.5016326 -1.5015963 -1.5014468 -1.5014086 -1.4989691 -1.4989061 -1.4970100 -1.4969183 -0.2337557 -0.2090090 -0.1521331 -0.1314176 0.2826228 0.3136865 0.3780801 0.4289253 0.4548668 0.4689859 0.4918185 0.4929071 0.5133261 0.5146099 0.5206513 0.5269297 0.5378314 0.5460275 0.6932619 0.6985298 0.8320104 0.8504048 0.8684493 0.9061078 0.9283555 0.9570026 1.0395516 1.1042865 1.1654323 1.1722179 1.2369013 1.2741057 1.3260685 1.3521766 1.4458519 1.4655238 1.4832195 1.4972806 1.5628804 1.5827744 1.6081379 1.6368412 1.6541129 1.6642731 1.6871289 1.7049308 1.7224615 1.7479255 1.7761988 1.7962921 1.8351491 1.8635318 1.8786460 1.8978865 1.9379395 1.9655379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3249.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.04444 2970 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140858 -6.5140745 -6.5140696 -6.5120040 -6.5120010 -6.5116724 -6.5116671 -6.5045723 -6.5045649 -6.5045379 -6.5045220 -5.7619149 -5.7619144 -3.3037200 -3.3037189 -3.2772299 -3.2772293 -3.2565072 -3.2565070 -1.5160254 -1.5159696 -1.5101443 -1.5100943 -1.5085425 -1.5084411 -1.5054139 -1.5053386 -1.5033609 -1.5031073 -1.5029644 -1.5027107 -1.5016937 -1.5016770 -1.5014994 -1.5014510 -1.4989547 -1.4988986 -1.4970053 -1.4969222 -0.2322664 -0.2075950 -0.1505479 -0.1299132 0.2838614 0.3148848 0.3783250 0.4282217 0.4554392 0.4676176 0.4915321 0.4930725 0.5110713 0.5124123 0.5237699 0.5309171 0.5377381 0.5462986 0.6935412 0.6989307 0.8302837 0.8499263 0.8549105 0.8914197 0.9101890 0.9392496 1.0420577 1.1073734 1.1868849 1.1945427 1.2384855 1.2781880 1.3380457 1.3609577 1.4323723 1.4558651 1.4756679 1.4849684 1.5434196 1.5683691 1.5931494 1.6154636 1.6613752 1.6774810 1.6950819 1.7081942 1.7336194 1.7495740 1.7867567 1.8189827 1.8402141 1.8612845 1.8932586 1.9045891 1.9378654 1.9790072 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)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.06667 2971 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140935 -6.5140877 -6.5140746 -6.5140704 -6.5120042 -6.5120005 -6.5116729 -6.5116668 -6.5045729 -6.5045653 -6.5045369 -6.5045229 -5.7619132 -5.7619128 -3.3037492 -3.3037473 -3.2772272 -3.2772267 -3.2565050 -3.2565049 -1.5158459 -1.5157842 -1.5098940 -1.5098890 -1.5085912 -1.5085171 -1.5054747 -1.5053512 -1.5033377 -1.5030938 -1.5029103 -1.5026771 -1.5017843 -1.5017325 -1.5015682 -1.5015376 -1.4989556 -1.4988816 -1.4969992 -1.4969282 -0.2297877 -0.2052423 -0.1479087 -0.1274092 0.2859048 0.3168594 0.3786483 0.4269666 0.4563455 0.4656885 0.4907378 0.4935873 0.5091127 0.5107359 0.5267062 0.5344649 0.5385126 0.5467772 0.6939890 0.6995753 0.8211544 0.8418571 0.8472844 0.8709182 0.8872830 0.9150310 1.0450924 1.1109427 1.2162275 1.2250911 1.2412415 1.2815866 1.3538694 1.3715375 1.4159808 1.4409398 1.4652653 1.4769923 1.5216828 1.5472654 1.5723744 1.5895822 1.6560732 1.6818921 1.7058004 1.7162331 1.7523409 1.7592810 1.8056929 1.8369264 1.8583235 1.8644526 1.9075447 1.9229685 1.9319176 1.9911397 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)) : 0.010 12133.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.08889 2972 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140928 -6.5140917 -6.5140808 -6.5140795 -6.5120041 -6.5119997 -6.5116729 -6.5116686 -6.5045735 -6.5045639 -6.5045373 -6.5045243 -5.7619110 -5.7619106 -3.3037883 -3.3037879 -3.2772236 -3.2772231 -3.2565021 -3.2565017 -1.5156146 -1.5155468 -1.5096192 -1.5095882 -1.5086920 -1.5086093 -1.5055457 -1.5054475 -1.5032933 -1.5030749 -1.5028342 -1.5026214 -1.5019064 -1.5018639 -1.5016577 -1.5016389 -1.4989589 -1.4988697 -1.4970023 -1.4969266 -0.2263251 -0.2019577 -0.1442192 -0.1239107 0.2887178 0.3195771 0.3789162 0.4250629 0.4574462 0.4636741 0.4897510 0.4939417 0.5079568 0.5096723 0.5288802 0.5345952 0.5423070 0.5474769 0.6945592 0.7004154 0.7997192 0.8337899 0.8358039 0.8516401 0.8690630 0.8883622 1.0480212 1.1139650 1.2413525 1.2509940 1.2585250 1.2824083 1.3623069 1.3712383 1.4115683 1.4303325 1.4541255 1.4757498 1.5048634 1.5219148 1.5493994 1.5673320 1.6403450 1.6612921 1.7174029 1.7389852 1.7608966 1.7906994 1.8237133 1.8548271 1.8623308 1.8914126 1.9143112 1.9286806 1.9552443 1.9910965 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)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.11111 2973 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140955 -6.5140866 -6.5140811 -6.5120025 -6.5119973 -6.5116720 -6.5116680 -6.5045702 -6.5045610 -6.5045362 -6.5045229 -5.7619081 -5.7619078 -3.3038375 -3.3038373 -3.2772190 -3.2772184 -3.2564977 -3.2564972 -1.5153709 -1.5152578 -1.5092681 -1.5092316 -1.5087907 -1.5087037 -1.5056237 -1.5055556 -1.5032305 -1.5030409 -1.5027408 -1.5025529 -1.5019865 -1.5019548 -1.5017246 -1.5016880 -1.4989352 -1.4988468 -1.4969906 -1.4968906 -0.2218866 -0.1977503 -0.1394856 -0.1194255 0.2922458 0.3229871 0.3789412 0.4224177 0.4582145 0.4623962 0.4886864 0.4937411 0.5079301 0.5092364 0.5297370 0.5329342 0.5467292 0.5483072 0.6951851 0.7013304 0.7746180 0.8090988 0.8192903 0.8394017 0.8599771 0.8678300 1.0505359 1.1158383 1.2460301 1.2655552 1.2854881 1.2924332 1.3537643 1.3624516 1.4127555 1.4231367 1.4631996 1.4773719 1.4890415 1.5047506 1.5291128 1.5530351 1.6176107 1.6373965 1.7191869 1.7571566 1.7827123 1.8166186 1.8424535 1.8619809 1.8746322 1.8957014 1.9405693 1.9497670 1.9758347 1.9867897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.13333 2974 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5141035 -6.5140923 -6.5140914 -6.5120001 -6.5119937 -6.5116720 -6.5116676 -6.5045675 -6.5045589 -6.5045357 -6.5045230 -5.7619048 -5.7619045 -3.3038967 -3.3038961 -3.2772135 -3.2772126 -3.2564928 -3.2564923 -1.5150241 -1.5149677 -1.5090078 -1.5088739 -1.5087882 -1.5087784 -1.5057486 -1.5056792 -1.5031631 -1.5030363 -1.5026216 -1.5024896 -1.5020778 -1.5020245 -1.5018615 -1.5018262 -1.4989002 -1.4988280 -1.4969708 -1.4968795 -0.2164838 -0.1926339 -0.1337166 -0.1139645 0.2964042 0.3270093 0.3784745 0.4189596 0.4577740 0.4629240 0.4874752 0.4928957 0.5089969 0.5094363 0.5286972 0.5301872 0.5488890 0.5502987 0.6957248 0.7020137 0.7503351 0.7822915 0.7948838 0.8210101 0.8517188 0.8662319 1.0524057 1.1161249 1.2447493 1.2579086 1.2933460 1.3135822 1.3322365 1.3704114 1.4027160 1.4250657 1.4552879 1.4697425 1.4964507 1.5173032 1.5196872 1.5490242 1.5925333 1.6122734 1.7217692 1.7607480 1.8146896 1.8195767 1.8499442 1.8729312 1.8845740 1.9180433 1.9587812 1.9696592 1.9799104 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12082.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.15556 2975 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141154 -6.5141143 -6.5141054 -6.5140999 -6.5120004 -6.5119935 -6.5116725 -6.5116688 -6.5045674 -6.5045570 -6.5045353 -6.5045251 -5.7619011 -5.7619007 -3.3039641 -3.3039632 -3.2772078 -3.2772065 -3.2564879 -3.2564868 -1.5146948 -1.5146282 -1.5091696 -1.5090496 -1.5083860 -1.5083409 -1.5059007 -1.5058324 -1.5031234 -1.5030527 -1.5025633 -1.5024765 -1.5021884 -1.5021221 -1.5020000 -1.5019500 -1.4988864 -1.4988175 -1.4969783 -1.4968928 -0.2101318 -0.1866264 -0.1269236 -0.1075434 0.3010673 0.3315296 0.3772287 0.4146398 0.4569154 0.4645101 0.4859279 0.4916515 0.5097951 0.5111188 0.5248842 0.5268599 0.5486640 0.5521290 0.6958981 0.7015661 0.7295072 0.7571078 0.7716734 0.7959725 0.8516721 0.8681302 1.0532821 1.1143082 1.2282499 1.2547442 1.2842065 1.3083227 1.3201742 1.3788004 1.3928501 1.4261054 1.4459988 1.4642632 1.5081444 1.5212203 1.5502236 1.5620817 1.5692779 1.5903460 1.7250707 1.7610315 1.8056094 1.8363682 1.8417785 1.8884861 1.9169932 1.9229414 1.9604842 1.9888411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11930.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.17778 2976 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141237 -6.5141191 -6.5141120 -6.5141052 -6.5119977 -6.5119940 -6.5116715 -6.5116675 -6.5045653 -6.5045531 -6.5045347 -6.5045240 -5.7618968 -5.7618966 -3.3040371 -3.3040364 -3.2772010 -3.2771993 -3.2564817 -3.2564809 -1.5143052 -1.5142364 -1.5093299 -1.5092264 -1.5078505 -1.5077909 -1.5060353 -1.5059442 -1.5031070 -1.5030627 -1.5025805 -1.5025026 -1.5022320 -1.5021874 -1.5019968 -1.5019384 -1.4988551 -1.4987852 -1.4969671 -1.4969000 -0.2028504 -0.1797516 -0.1191215 -0.1001821 0.3060448 0.3363755 0.3748991 0.4094371 0.4564341 0.4662154 0.4837539 0.4903407 0.5091695 0.5135471 0.5192414 0.5229303 0.5470383 0.5514474 0.6950880 0.6974241 0.7153448 0.7350763 0.7534960 0.7724574 0.8538075 0.8710095 1.0525900 1.1097034 1.2069309 1.2432175 1.2748198 1.2873280 1.3121518 1.3695189 1.3773562 1.4029274 1.4700865 1.4887623 1.5031320 1.5284376 1.5474481 1.5651379 1.5949221 1.6012356 1.7287549 1.7549573 1.7921636 1.8296599 1.8446467 1.8918355 1.9202216 1.9596001 1.9664548 1.9988628 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.20000 2977 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141390 -6.5141341 -6.5141231 -6.5141167 -6.5119967 -6.5119953 -6.5116729 -6.5116672 -6.5045643 -6.5045506 -6.5045364 -6.5045238 -5.7618924 -5.7618921 -3.3041162 -3.3041155 -3.2771937 -3.2771921 -3.2564752 -3.2564748 -1.5139376 -1.5138587 -1.5095753 -1.5094974 -1.5073529 -1.5073147 -1.5062008 -1.5061096 -1.5031908 -1.5030967 -1.5027031 -1.5026120 -1.5023711 -1.5022713 -1.5019138 -1.5018335 -1.4988358 -1.4987736 -1.4969621 -1.4969039 -0.1946663 -0.1720411 -0.1103308 -0.0919069 0.3110257 0.3412611 0.3712076 0.4033258 0.4563750 0.4675343 0.4804783 0.4892182 0.5032248 0.5124360 0.5162538 0.5215213 0.5437043 0.5477920 0.6880881 0.6925754 0.7077458 0.7185058 0.7430600 0.7532955 0.8567987 0.8744442 1.0494850 1.1015698 1.1869076 1.2212418 1.2549215 1.2857163 1.2942132 1.3466215 1.3706866 1.3739802 1.4775786 1.5036459 1.5148295 1.5399725 1.5454489 1.5653255 1.6365086 1.6378635 1.7313602 1.7432238 1.7885781 1.8132043 1.8454475 1.8723564 1.9329358 1.9712892 1.9976318 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.22222 2978 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141384 -6.5141299 -6.5141269 -6.5119940 -6.5119885 -6.5116728 -6.5116690 -6.5045635 -6.5045504 -6.5045346 -6.5045221 -5.7618878 -5.7618875 -3.3041983 -3.3041974 -3.2771858 -3.2771847 -3.2564683 -3.2564681 -1.5135063 -1.5134718 -1.5097437 -1.5096384 -1.5069356 -1.5068920 -1.5062194 -1.5061284 -1.5032968 -1.5031850 -1.5028452 -1.5027389 -1.5024259 -1.5023236 -1.5017098 -1.5016539 -1.4988036 -1.4987456 -1.4969605 -1.4968716 -0.1856130 -0.1635362 -0.1005771 -0.0827534 0.3154878 0.3456475 0.3660370 0.3963310 0.4563607 0.4679772 0.4749858 0.4884024 0.4932865 0.5040847 0.5180701 0.5236186 0.5390129 0.5417802 0.6787323 0.6863656 0.6999015 0.7118406 0.7398278 0.7406933 0.8602490 0.8782060 1.0430534 1.0895421 1.1705548 1.1959835 1.2323591 1.2699437 1.2911144 1.3232512 1.3448042 1.3680595 1.4587525 1.4900368 1.5259125 1.5641288 1.5780305 1.5832561 1.6633216 1.6798365 1.7321945 1.7438032 1.7903218 1.7954947 1.8396808 1.8548367 1.9390416 1.9625853 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)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.24444 2979 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141557 -6.5141494 -6.5141387 -6.5141372 -6.5119912 -6.5119859 -6.5116715 -6.5116707 -6.5045623 -6.5045492 -6.5045334 -6.5045198 -5.7618829 -5.7618827 -3.3042822 -3.3042818 -3.2771775 -3.2771768 -3.2564611 -3.2564611 -1.5131306 -1.5130857 -1.5099383 -1.5098383 -1.5068289 -1.5067110 -1.5058959 -1.5058752 -1.5034331 -1.5032894 -1.5030074 -1.5029384 -1.5024270 -1.5023157 -1.5014837 -1.5014369 -1.4987587 -1.4987070 -1.4969590 -1.4968920 -0.1757360 -0.1542916 -0.0898968 -0.0727697 0.3185261 0.3480442 0.3600688 0.3885966 0.4554923 0.4643563 0.4681156 0.4837420 0.4875363 0.4963064 0.5173393 0.5247057 0.5352250 0.5366527 0.6708395 0.6774382 0.6953112 0.7112346 0.7335636 0.7425368 0.8638821 0.8820473 1.0328761 1.0741246 1.1585031 1.1697307 1.2119480 1.2429996 1.2906793 1.3050519 1.3206036 1.3649948 1.4377248 1.4724730 1.5346095 1.5736961 1.6107179 1.6223130 1.6727662 1.7122866 1.7418143 1.7596688 1.7877573 1.7968838 1.8233915 1.8474604 1.9447809 1.9508214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.26667 2980 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141652 -6.5141601 -6.5141538 -6.5141467 -6.5119884 -6.5119845 -6.5116695 -6.5116684 -6.5045591 -6.5045471 -6.5045310 -6.5045163 -5.7618781 -5.7618780 -3.3043674 -3.3043665 -3.2771694 -3.2771687 -3.2564539 -3.2564532 -1.5127682 -1.5127228 -1.5101654 -1.5100505 -1.5069025 -1.5067829 -1.5054203 -1.5054015 -1.5035697 -1.5034101 -1.5031996 -1.5031228 -1.5023950 -1.5022637 -1.5012306 -1.5011843 -1.4987000 -1.4986342 -1.4969535 -1.4968765 -0.1650947 -0.1443788 -0.0783362 -0.0620197 0.3186568 0.3440326 0.3566892 0.3805460 0.4503914 0.4534548 0.4658344 0.4750231 0.4857562 0.4931849 0.5117932 0.5196577 0.5357171 0.5379154 0.6645858 0.6695174 0.6943712 0.7138490 0.7316343 0.7477494 0.8673801 0.8856334 1.0196064 1.0566927 1.1419751 1.1512330 1.1935239 1.2153114 1.2744344 1.2839702 1.3196521 1.3588378 1.4174873 1.4613591 1.5432069 1.5824231 1.6086350 1.6656295 1.7008945 1.7097029 1.7564163 1.7699907 1.7986391 1.8178276 1.8209995 1.8440795 1.9424691 1.9517814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.28889 2981 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141716 -6.5141566 -6.5141519 -6.5119860 -6.5119834 -6.5116708 -6.5116678 -6.5045593 -6.5045454 -6.5045290 -6.5045126 -5.7618734 -5.7618732 -3.3044505 -3.3044499 -3.2771614 -3.2771613 -3.2564467 -3.2564463 -1.5124328 -1.5123964 -1.5103391 -1.5102414 -1.5070137 -1.5069273 -1.5048941 -1.5047910 -1.5037086 -1.5035251 -1.5033776 -1.5032298 -1.5023588 -1.5022206 -1.5009653 -1.5009367 -1.4986634 -1.4985783 -1.4969642 -1.4969180 -0.1537666 -0.1338928 -0.0659601 -0.0505897 0.3140496 0.3336477 0.3545089 0.3726154 0.4370995 0.4479602 0.4626790 0.4672988 0.4846323 0.4930633 0.5045701 0.5120902 0.5391612 0.5426889 0.6601676 0.6639955 0.6958949 0.7190024 0.7325009 0.7549542 0.8702504 0.8884691 1.0048650 1.0389916 1.1162398 1.1430176 1.1776049 1.1878641 1.2516703 1.2633777 1.3286798 1.3492157 1.3995029 1.4583958 1.5511730 1.5871903 1.5947465 1.6815882 1.7084737 1.7391405 1.7650804 1.7712054 1.8016066 1.8224857 1.8569296 1.8717192 1.9395131 1.9595363 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)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.31111 2982 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141810 -6.5141795 -6.5141584 -6.5141577 -6.5119866 -6.5119824 -6.5116728 -6.5116676 -6.5045585 -6.5045446 -6.5045320 -6.5045118 -5.7618688 -5.7618686 -3.3045308 -3.3045305 -3.2771546 -3.2771539 -3.2564404 -3.2564401 -1.5121385 -1.5120653 -1.5104982 -1.5104182 -1.5071721 -1.5070957 -1.5044345 -1.5043641 -1.5037545 -1.5035656 -1.5034790 -1.5033373 -1.5023498 -1.5021851 -1.5007030 -1.5006570 -1.4986390 -1.4985645 -1.4969902 -1.4969351 -0.1418569 -0.1229598 -0.0528553 -0.0386000 0.3039240 0.3203993 0.3485296 0.3639953 0.4262658 0.4433425 0.4586743 0.4607765 0.4845939 0.4925309 0.4994817 0.5054108 0.5437707 0.5483439 0.6575157 0.6607483 0.6991779 0.7258468 0.7350713 0.7636499 0.8717558 0.8898858 0.9905911 1.0228018 1.0915012 1.1313441 1.1607030 1.1668144 1.2268193 1.2460937 1.3360251 1.3404861 1.3863270 1.4615858 1.5513423 1.5753404 1.6021047 1.6612494 1.7089369 1.7582007 1.7837514 1.7907934 1.8040274 1.8252750 1.8996087 1.9147705 1.9451157 1.9675464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.33333 2983 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141931 -6.5141903 -6.5141694 -6.5141663 -6.5119862 -6.5119829 -6.5116733 -6.5116674 -6.5045599 -6.5045444 -6.5045297 -6.5045106 -5.7618646 -5.7618644 -3.3046079 -3.3046072 -3.2771477 -3.2771469 -3.2564343 -3.2564338 -1.5118984 -1.5118285 -1.5106508 -1.5105918 -1.5073406 -1.5072811 -1.5043876 -1.5042872 -1.5037976 -1.5037273 -1.5032233 -1.5032101 -1.5022897 -1.5021362 -1.5004372 -1.5003844 -1.4986118 -1.4985468 -1.4970067 -1.4969718 -0.1295066 -0.1117501 -0.0391469 -0.0262154 0.2895656 0.3052854 0.3374027 0.3523891 0.4208133 0.4417309 0.4539975 0.4553334 0.4843668 0.4899242 0.4981046 0.5011605 0.5488888 0.5542321 0.6563219 0.6592531 0.7037603 0.7330640 0.7393220 0.7734718 0.8708561 0.8892010 0.9785331 1.0097237 1.0686544 1.1152592 1.1351828 1.1591138 1.2036517 1.2290966 1.3242897 1.3497397 1.3806818 1.4680397 1.5340469 1.5799005 1.6073071 1.6425767 1.6911621 1.7615459 1.7780735 1.8017151 1.8389277 1.8548374 1.9248683 1.9501176 1.9742607 1.9765882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.35556 2984 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142016 -6.5142008 -6.5141770 -6.5141749 -6.5119857 -6.5119824 -6.5116720 -6.5116677 -6.5045592 -6.5045444 -6.5045269 -6.5045098 -5.7618607 -5.7618605 -3.3046785 -3.3046781 -3.2771411 -3.2771404 -3.2564286 -3.2564279 -1.5117313 -1.5116449 -1.5107520 -1.5106776 -1.5074783 -1.5074384 -1.5044634 -1.5043847 -1.5039447 -1.5038794 -1.5028642 -1.5028450 -1.5021989 -1.5020721 -1.5001788 -1.5001208 -1.4985872 -1.4985144 -1.4970166 -1.4969860 -0.1169059 -0.1004905 -0.0250111 -0.0136645 0.2730544 0.2890226 0.3221106 0.3370970 0.4205889 0.4431908 0.4488330 0.4515828 0.4827625 0.4872895 0.4975308 0.5003619 0.5541904 0.5600501 0.6561982 0.6590054 0.7093963 0.7385801 0.7463101 0.7840418 0.8664890 0.8861690 0.9698480 1.0007382 1.0484706 1.0977448 1.1110445 1.1502724 1.1840606 1.2118401 1.3130490 1.3582353 1.3834547 1.4739248 1.5155979 1.5868400 1.5999243 1.6398078 1.6699297 1.7513635 1.7714154 1.8025266 1.8816718 1.8929156 1.9316212 1.9609345 1.9935222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.37778 2985 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5142037 -6.5141790 -6.5141778 -6.5119829 -6.5119805 -6.5116716 -6.5116651 -6.5045566 -6.5045437 -6.5045239 -6.5045067 -5.7618570 -5.7618569 -3.3047409 -3.3047405 -3.2771353 -3.2771340 -3.2564233 -3.2564225 -1.5116407 -1.5115028 -1.5106959 -1.5106661 -1.5076146 -1.5075722 -1.5045541 -1.5045288 -1.5040801 -1.5040190 -1.5024918 -1.5024489 -1.5020187 -1.5019187 -1.4999179 -1.4998216 -1.4985469 -1.4984910 -1.4970070 -1.4969303 -0.1043126 -0.0894851 -0.0107064 -0.0012642 0.2561338 0.2725058 0.3044972 0.3195858 0.4232256 0.4435286 0.4473162 0.4494282 0.4803548 0.4849753 0.4977590 0.5009247 0.5594197 0.5655660 0.6567806 0.6595702 0.7159844 0.7424950 0.7550687 0.7948623 0.8583775 0.8813246 0.9645737 0.9954823 1.0319638 1.0808523 1.0893005 1.1374696 1.1681559 1.1948795 1.3054342 1.3659044 1.3919709 1.4708297 1.5085402 1.5725442 1.6031959 1.6479326 1.6505447 1.7324741 1.7684729 1.7998194 1.9158887 1.9264427 1.9404593 1.9567551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.40000 2986 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142119 -6.5141872 -6.5141840 -6.5119843 -6.5119825 -6.5116723 -6.5116628 -6.5045560 -6.5045430 -6.5045223 -6.5045035 -5.7618540 -5.7618538 -3.3047959 -3.3047954 -3.2771303 -3.2771287 -3.2564188 -3.2564178 -1.5116875 -1.5115054 -1.5106440 -1.5106163 -1.5077511 -1.5076909 -1.5046858 -1.5046254 -1.5042082 -1.5041460 -1.5023493 -1.5022931 -1.5017577 -1.5017079 -1.4997004 -1.4995773 -1.4985316 -1.4985127 -1.4970296 -1.4969099 -0.0920808 -0.0791415 0.0033810 0.0105508 0.2401584 0.2566574 0.2863959 0.3014834 0.4263148 0.4397564 0.4489112 0.4520961 0.4779629 0.4828427 0.4985839 0.5014608 0.5643286 0.5705649 0.6577063 0.6605546 0.7235010 0.7455640 0.7640258 0.8050280 0.8477777 0.8756597 0.9615667 0.9919517 1.0204510 1.0641547 1.0726546 1.1230670 1.1530650 1.1787568 1.3029798 1.3741353 1.4014770 1.4587443 1.5144911 1.5500721 1.6077725 1.6373483 1.6591858 1.7130761 1.7627614 1.7947138 1.9264895 1.9493403 1.9594377 1.9615430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.42222 2987 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142247 -6.5141913 -6.5141898 -6.5119845 -6.5119827 -6.5116769 -6.5116632 -6.5045556 -6.5045459 -6.5045235 -6.5045025 -5.7618514 -5.7618514 -3.3048415 -3.3048409 -3.2771261 -3.2771250 -3.2564153 -3.2564143 -1.5117146 -1.5115969 -1.5105687 -1.5105498 -1.5078968 -1.5078339 -1.5048239 -1.5047659 -1.5043200 -1.5042541 -1.5023089 -1.5022226 -1.5015090 -1.5014881 -1.4995173 -1.4994415 -1.4985249 -1.4984935 -1.4970541 -1.4969069 -0.0806786 -0.0699815 0.0166681 0.0212261 0.2262549 0.2423465 0.2694702 0.2840601 0.4283337 0.4365894 0.4510813 0.4569392 0.4757460 0.4809734 0.4994316 0.5017134 0.5686772 0.5748365 0.6587276 0.6616803 0.7319214 0.7478636 0.7723369 0.8120112 0.8382064 0.8700712 0.9593482 0.9879244 1.0144289 1.0476268 1.0632748 1.1107769 1.1371450 1.1633250 1.3058987 1.3816354 1.4068893 1.4517346 1.5222927 1.5282533 1.6003458 1.6412619 1.6658892 1.6980580 1.7539183 1.7874724 1.9289702 1.9552918 1.9744636 1.9831409 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.44444 2988 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142294 -6.5141962 -6.5141934 -6.5119824 -6.5119810 -6.5116744 -6.5116627 -6.5045547 -6.5045453 -6.5045224 -6.5045017 -5.7618495 -5.7618494 -3.3048761 -3.3048757 -3.2771227 -3.2771214 -3.2564123 -3.2564116 -1.5117484 -1.5116379 -1.5104928 -1.5104700 -1.5079554 -1.5079304 -1.5048915 -1.5048340 -1.5044070 -1.5043643 -1.5022528 -1.5021394 -1.5012891 -1.5012867 -1.4993810 -1.4992939 -1.4984831 -1.4984430 -1.4970638 -1.4969289 -0.0707063 -0.0626376 0.0282369 0.0301683 0.2153636 0.2303646 0.2553652 0.2684629 0.4291835 0.4341417 0.4548842 0.4613872 0.4736885 0.4793636 0.5000797 0.5016784 0.5722263 0.5781990 0.6596534 0.6627263 0.7409931 0.7495968 0.7790318 0.8097287 0.8367720 0.8651012 0.9572565 0.9833334 1.0116661 1.0337018 1.0605012 1.1028115 1.1214773 1.1483897 1.3134028 1.3809687 1.4108566 1.4567136 1.5057983 1.5275844 1.5932100 1.6510126 1.6607614 1.6961851 1.7440800 1.7780802 1.9312324 1.9634886 1.9875565 1.9930880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.46667 2989 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142331 -6.5142320 -6.5141962 -6.5141945 -6.5119839 -6.5119796 -6.5116739 -6.5116618 -6.5045541 -6.5045460 -6.5045207 -6.5044974 -5.7618481 -5.7618481 -3.3048994 -3.3048987 -3.2771201 -3.2771195 -3.2564102 -3.2564093 -1.5117691 -1.5116894 -1.5104393 -1.5104202 -1.5079917 -1.5079490 -1.5049255 -1.5048734 -1.5044156 -1.5043835 -1.5022279 -1.5021073 -1.5011347 -1.5011243 -1.4992748 -1.4991898 -1.4984653 -1.4984263 -1.4970475 -1.4969206 -0.0628693 -0.0577946 0.0359917 0.0376654 0.2081128 0.2214587 0.2457273 0.2559691 0.4295202 0.4323729 0.4590949 0.4646598 0.4718951 0.4779810 0.5005049 0.5014432 0.5747592 0.5805027 0.6603453 0.6635206 0.7479243 0.7534571 0.7818975 0.8019930 0.8414174 0.8610544 0.9556415 0.9792167 1.0102765 1.0230912 1.0637834 1.0970748 1.1105280 1.1344060 1.3243820 1.3692193 1.4210717 1.4673323 1.4874655 1.5230732 1.5960617 1.6404586 1.6685908 1.6991143 1.7376746 1.7674307 1.9344146 1.9734611 1.9921969 1.9986120 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 89 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)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.48889 2990 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142399 -6.5142384 -6.5141990 -6.5141978 -6.5119833 -6.5119783 -6.5116758 -6.5116634 -6.5045541 -6.5045476 -6.5045214 -6.5044980 -5.7618474 -5.7618474 -3.3049119 -3.3049111 -3.2771190 -3.2771183 -3.2564095 -3.2564085 -1.5117879 -1.5117284 -1.5104208 -1.5104002 -1.5080490 -1.5080222 -1.5050163 -1.5049581 -1.5044597 -1.5044523 -1.5022237 -1.5021247 -1.5010670 -1.5010423 -1.4992443 -1.4991530 -1.4984771 -1.4984467 -1.4970385 -1.4969235 -0.0579024 -0.0560174 0.0394021 0.0424636 0.2046246 0.2165295 0.2414861 0.2483428 0.4297720 0.4313098 0.4626291 0.4655003 0.4710228 0.4769989 0.5008049 0.5011353 0.5760831 0.5816658 0.6607085 0.6639421 0.7491603 0.7618611 0.7781285 0.7984775 0.8451775 0.8584716 0.9548698 0.9766119 1.0111892 1.0155753 1.0709525 1.0873275 1.1113863 1.1228468 1.3374370 1.3544427 1.4319360 1.4678750 1.4833802 1.5144625 1.6075506 1.6233128 1.6815083 1.6944956 1.7388887 1.7578991 1.9370629 1.9807074 1.9916358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.00000 2991 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140881 -6.5140868 -6.5140718 -6.5140712 -6.5120054 -6.5120045 -6.5116703 -6.5116693 -6.5045713 -6.5045679 -6.5045370 -6.5045297 -5.7619161 -5.7619159 -3.3036968 -3.3036965 -3.2772324 -3.2772322 -3.2565099 -3.2565098 -1.5161584 -1.5161282 -1.5103092 -1.5102929 -1.5084956 -1.5084425 -1.5053455 -1.5053026 -1.5033416 -1.5031579 -1.5030222 -1.5028389 -1.5016272 -1.5016150 -1.5014662 -1.5014535 -1.4989710 -1.4989362 -1.4969968 -1.4969482 -0.2270613 -0.2138461 -0.1511338 -0.1398832 0.2976521 0.3162648 0.3853003 0.4146985 0.4542189 0.4630895 0.4917322 0.4923409 0.5154288 0.5162421 0.5204134 0.5238462 0.5395736 0.5439169 0.6893592 0.6919669 0.8350968 0.8442477 0.8825787 0.9017897 0.9414958 0.9560296 1.0590701 1.0944018 1.1591830 1.1623467 1.2425781 1.2637009 1.3252197 1.3414830 1.4659842 1.4814738 1.4989788 1.5074904 1.5863689 1.6055919 1.6190117 1.6365575 1.6398474 1.6607209 1.6661804 1.6912208 1.7064341 1.7312196 1.7578496 1.7671362 1.8389562 1.8556218 1.8759980 1.8891719 1.9425272 1.9550568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.02222 2992 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140902 -6.5140868 -6.5140730 -6.5140711 -6.5120044 -6.5120039 -6.5116698 -6.5116682 -6.5045693 -6.5045662 -6.5045363 -6.5045275 -5.7619158 -5.7619155 -3.3037025 -3.3037016 -3.2772318 -3.2772312 -3.2565089 -3.2565086 -1.5161228 -1.5160920 -1.5103072 -1.5102952 -1.5085126 -1.5084460 -1.5053428 -1.5053203 -1.5033149 -1.5031443 -1.5030077 -1.5028294 -1.5015930 -1.5015777 -1.5014754 -1.5014621 -1.4989533 -1.4989249 -1.4969902 -1.4969333 -0.2265699 -0.2133687 -0.1506096 -0.1393740 0.2980531 0.3166626 0.3853606 0.4146133 0.4542824 0.4628293 0.4916443 0.4922077 0.5140305 0.5147210 0.5223635 0.5257296 0.5396277 0.5440333 0.6894489 0.6920799 0.8349188 0.8441743 0.8771596 0.8963079 0.9346037 0.9492550 1.0601540 1.0956646 1.1673562 1.1707329 1.2433267 1.2653459 1.3293766 1.3448337 1.4617412 1.4791609 1.4940406 1.5006325 1.5767319 1.5900846 1.6117760 1.6364875 1.6449930 1.6629248 1.6756264 1.6970341 1.7101168 1.7284004 1.7629272 1.7778811 1.8388070 1.8544642 1.8810828 1.8907937 1.9457201 1.9608259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.04444 2993 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140858 -6.5140744 -6.5140689 -6.5120041 -6.5120029 -6.5116695 -6.5116682 -6.5045685 -6.5045663 -6.5045363 -6.5045276 -5.7619148 -5.7619145 -3.3037195 -3.3037191 -3.2772300 -3.2772296 -3.2565074 -3.2565073 -1.5159981 -1.5159842 -1.5101425 -1.5101084 -1.5085171 -1.5084632 -1.5053796 -1.5053386 -1.5032955 -1.5031337 -1.5029759 -1.5028080 -1.5016258 -1.5016164 -1.5015181 -1.5014886 -1.4989483 -1.4989173 -1.4969874 -1.4969320 -0.2250972 -0.2119377 -0.1490384 -0.1378473 0.2992482 0.3178467 0.3855118 0.4143151 0.4544785 0.4620769 0.4912338 0.4919958 0.5117478 0.5124568 0.5256126 0.5293431 0.5399299 0.5444310 0.6897083 0.6924109 0.8338159 0.8436290 0.8628486 0.8813742 0.9167249 0.9314610 1.0628404 1.0987584 1.1891075 1.1930333 1.2453620 1.2692699 1.3410656 1.3544225 1.4482200 1.4715276 1.4799600 1.4889551 1.5531804 1.5669746 1.5956709 1.6184894 1.6485960 1.6752874 1.6944996 1.7073467 1.7200495 1.7272101 1.7789652 1.8030466 1.8403561 1.8536446 1.8935724 1.8991411 1.9502311 1.9729530 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)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.06667 2994 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140906 -6.5140840 -6.5140728 -6.5140714 -6.5120031 -6.5119998 -6.5116711 -6.5116662 -6.5045673 -6.5045631 -6.5045346 -6.5045264 -5.7619131 -5.7619128 -3.3037481 -3.3037470 -3.2772267 -3.2772266 -3.2565049 -3.2565042 -1.5158267 -1.5157641 -1.5098928 -1.5098745 -1.5085517 -1.5085171 -1.5054397 -1.5053781 -1.5032364 -1.5030909 -1.5029047 -1.5027607 -1.5016878 -1.5016599 -1.5015741 -1.5015185 -1.4989188 -1.4988763 -1.4969643 -1.4969406 -0.2226464 -0.2095567 -0.1464221 -0.1353058 0.3012176 0.3197997 0.3856651 0.4136958 0.4548469 0.4609586 0.4904976 0.4918903 0.5098163 0.5106480 0.5285926 0.5324469 0.5411087 0.5452498 0.6901346 0.6929454 0.8274595 0.8403719 0.8469052 0.8616917 0.8933005 0.9073939 1.0660878 1.1023922 1.2188988 1.2236398 1.2483833 1.2733832 1.3569440 1.3667060 1.4306469 1.4575271 1.4602345 1.4809532 1.5289105 1.5417838 1.5752888 1.5972321 1.6465642 1.6706586 1.7020298 1.7177902 1.7302410 1.7557854 1.8046315 1.8331624 1.8471252 1.8555968 1.9095922 1.9190020 1.9460176 1.9804618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.08889 2995 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140922 -6.5140887 -6.5140796 -6.5140758 -6.5120027 -6.5119987 -6.5116721 -6.5116652 -6.5045668 -6.5045604 -6.5045355 -6.5045263 -5.7619108 -5.7619106 -3.3037877 -3.3037868 -3.2772236 -3.2772228 -3.2565013 -3.2565007 -1.5155973 -1.5155494 -1.5096068 -1.5095867 -1.5086554 -1.5086193 -1.5055146 -1.5054404 -1.5031900 -1.5030475 -1.5028364 -1.5027026 -1.5018197 -1.5017905 -1.5016274 -1.5015988 -1.4988874 -1.4988450 -1.4969854 -1.4969429 -0.2192232 -0.2062322 -0.1427651 -0.1317542 0.3039223 0.3224869 0.3856669 0.4125900 0.4554150 0.4596854 0.4896612 0.4917746 0.5085531 0.5094429 0.5305007 0.5334393 0.5439817 0.5466426 0.6906730 0.6936605 0.8075871 0.8250208 0.8389969 0.8476814 0.8708395 0.8815289 1.0691629 1.1056023 1.2473175 1.2558788 1.2572276 1.2761253 1.3669032 1.3703368 1.4223264 1.4383356 1.4508416 1.4725345 1.5064020 1.5181184 1.5562966 1.5799407 1.6355013 1.6531520 1.6974766 1.7212122 1.7628217 1.7907542 1.8337620 1.8514425 1.8582409 1.8759829 1.9289647 1.9331084 1.9457873 1.9739085 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)) : 0.010 12031.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.11111 2996 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140968 -6.5140877 -6.5140860 -6.5120013 -6.5119994 -6.5116720 -6.5116674 -6.5045657 -6.5045589 -6.5045367 -6.5045288 -5.7619081 -5.7619079 -3.3038379 -3.3038373 -3.2772189 -3.2772182 -3.2564974 -3.2564970 -1.5153569 -1.5152869 -1.5092657 -1.5092373 -1.5087901 -1.5087578 -1.5056201 -1.5055834 -1.5031465 -1.5030321 -1.5027516 -1.5026305 -1.5019541 -1.5019225 -1.5017730 -1.5017596 -1.4988772 -1.4988393 -1.4969912 -1.4969411 -0.2148365 -0.2019739 -0.1380734 -0.1271999 0.3073008 0.3258544 0.3853051 0.4108143 0.4561282 0.4586389 0.4888344 0.4914997 0.5081466 0.5088528 0.5307783 0.5324075 0.5477091 0.5484714 0.6912706 0.6944631 0.7822041 0.7996038 0.8245458 0.8353440 0.8582632 0.8631316 1.0716835 1.1078505 1.2529743 1.2718410 1.2853055 1.2876457 1.3583758 1.3625396 1.4197443 1.4227105 1.4597378 1.4670996 1.4900510 1.5006827 1.5432942 1.5691776 1.6162334 1.6305840 1.6960329 1.7231921 1.7983780 1.8180001 1.8549550 1.8627499 1.8786574 1.9027698 1.9239581 1.9512468 1.9605300 1.9754211 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.13333 2997 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5141054 -6.5140953 -6.5140934 -6.5120008 -6.5119986 -6.5116718 -6.5116690 -6.5045648 -6.5045576 -6.5045364 -6.5045301 -5.7619047 -5.7619046 -3.3038970 -3.3038967 -3.2772135 -3.2772130 -3.2564931 -3.2564924 -1.5150337 -1.5149839 -1.5089928 -1.5088993 -1.5088310 -1.5088142 -1.5057480 -1.5057100 -1.5031186 -1.5030416 -1.5026352 -1.5025511 -1.5021061 -1.5020374 -1.5018980 -1.5018835 -1.4988758 -1.4988259 -1.4969950 -1.4969148 -0.2094982 -0.1967945 -0.1323557 -0.1216522 0.3112636 0.3298272 0.3843136 0.4082016 0.4564652 0.4586268 0.4879831 0.4909387 0.5086809 0.5089218 0.5291605 0.5298816 0.5500903 0.5509001 0.6918213 0.6951951 0.7570958 0.7732424 0.8003915 0.8136210 0.8534899 0.8609040 1.0733640 1.1087324 1.2540764 1.2656881 1.2964844 1.3048470 1.3379764 1.3625421 1.4104797 1.4183125 1.4477982 1.4605840 1.5037882 1.5140020 1.5359796 1.5635154 1.5934766 1.6079574 1.6974101 1.7255796 1.8256419 1.8289554 1.8586098 1.8800574 1.8995135 1.9121634 1.9427991 1.9591570 1.9779331 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) : 0.0 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)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.15556 2998 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5141114 -6.5140999 -6.5140975 -6.5119993 -6.5119928 -6.5116712 -6.5116681 -6.5045623 -6.5045543 -6.5045349 -6.5045293 -5.7619009 -5.7619008 -3.3039632 -3.3039629 -3.2772070 -3.2772064 -3.2564875 -3.2564866 -1.5146772 -1.5146009 -1.5091125 -1.5090333 -1.5083517 -1.5082958 -1.5058675 -1.5058459 -1.5030853 -1.5030184 -1.5025385 -1.5024840 -1.5021885 -1.5021081 -1.5019595 -1.5019552 -1.4988422 -1.4987947 -1.4969706 -1.4969012 -0.2032244 -0.1907117 -0.1256232 -0.1151244 0.3156734 0.3342933 0.3823957 0.4046343 0.4563643 0.4598675 0.4869706 0.4900843 0.5095106 0.5101740 0.5252312 0.5261613 0.5506145 0.5525185 0.6921118 0.6954527 0.7347072 0.7488148 0.7763246 0.7886193 0.8541266 0.8624683 1.0737962 1.1077560 1.2449452 1.2583138 1.2875833 1.3033025 1.3183004 1.3612826 1.3988932 1.4149881 1.4471951 1.4579600 1.5273897 1.5351517 1.5471067 1.5603486 1.5752781 1.5924243 1.7006347 1.7283567 1.8183533 1.8387423 1.8511216 1.8884653 1.9140657 1.9334469 1.9658339 1.9888697 1.9982775 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 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)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.17778 2999 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141238 -6.5141205 -6.5141120 -6.5141043 -6.5119975 -6.5119929 -6.5116722 -6.5116703 -6.5045607 -6.5045516 -6.5045377 -6.5045292 -5.7618968 -5.7618966 -3.3040371 -3.3040364 -3.2772010 -3.2771997 -3.2564816 -3.2564810 -1.5143031 -1.5142682 -1.5092960 -1.5092253 -1.5078506 -1.5078071 -1.5060351 -1.5059801 -1.5030830 -1.5030693 -1.5025298 -1.5025006 -1.5022709 -1.5022481 -1.5019916 -1.5019649 -1.4988220 -1.4987875 -1.4969622 -1.4969251 -0.1960366 -0.1837492 -0.1178915 -0.1076356 0.3203130 0.3390833 0.3792510 0.4000392 0.4565760 0.4615060 0.4855580 0.4890558 0.5098535 0.5122321 0.5193983 0.5212282 0.5492556 0.5516868 0.6916744 0.6941251 0.7170847 0.7278433 0.7561620 0.7659100 0.8564675 0.8652161 1.0723263 1.1042112 1.2262810 1.2497504 1.2666429 1.2910854 1.3058095 1.3513799 1.3773740 1.3912153 1.4755976 1.4856888 1.5141000 1.5364410 1.5557518 1.5829892 1.5921624 1.5963070 1.7053620 1.7309990 1.7982450 1.8277693 1.8510063 1.8764297 1.9345806 1.9616818 1.9828895 1.9996833 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.20000 3000 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141385 -6.5141335 -6.5141209 -6.5141177 -6.5119938 -6.5119923 -6.5116724 -6.5116682 -6.5045589 -6.5045486 -6.5045376 -6.5045269 -5.7618923 -5.7618922 -3.3041159 -3.3041153 -3.2771933 -3.2771923 -3.2564749 -3.2564740 -1.5139074 -1.5138727 -1.5095212 -1.5094786 -1.5073802 -1.5073445 -1.5061780 -1.5061133 -1.5031448 -1.5031073 -1.5026724 -1.5026086 -1.5023359 -1.5023175 -1.5018997 -1.5018427 -1.4987892 -1.4987336 -1.4969495 -1.4969089 -0.1879620 -0.1759374 -0.1091805 -0.0992091 0.3248296 0.3439304 0.3746229 0.3944105 0.4571858 0.4630512 0.4834197 0.4880014 0.5055179 0.5112069 0.5155646 0.5187464 0.5456003 0.5478983 0.6888446 0.6895257 0.7062234 0.7119860 0.7425322 0.7480104 0.8596246 0.8686328 1.0680537 1.0972815 1.2071939 1.2323463 1.2434730 1.2713008 1.3022702 1.3371835 1.3591788 1.3638953 1.4828730 1.4988981 1.5272009 1.5359530 1.5648503 1.5895933 1.6310898 1.6339367 1.7123900 1.7319083 1.7784058 1.8079675 1.8494836 1.8631391 1.9403929 1.9646370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.22222 3001 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141432 -6.5141297 -6.5141289 -6.5119953 -6.5119924 -6.5116707 -6.5116697 -6.5045578 -6.5045484 -6.5045372 -6.5045288 -5.7618877 -5.7618876 -3.3041980 -3.3041979 -3.2771857 -3.2771849 -3.2564681 -3.2564676 -1.5134870 -1.5134631 -1.5097479 -1.5097003 -1.5069513 -1.5069190 -1.5061870 -1.5061582 -1.5032627 -1.5031896 -1.5028227 -1.5027900 -1.5024275 -1.5023636 -1.5017139 -1.5016754 -1.4987365 -1.4987081 -1.4969829 -1.4969402 -0.1790376 -0.1673169 -0.0995181 -0.0898772 0.3286040 0.3483397 0.3683758 0.3878362 0.4578652 0.4640488 0.4795774 0.4866353 0.4960075 0.5026023 0.5175848 0.5207460 0.5400067 0.5416143 0.6802587 0.6836207 0.6993419 0.7053146 0.7362594 0.7367167 0.8632659 0.8724731 1.0600814 1.0863808 1.1908231 1.2068307 1.2245263 1.2471907 1.3022365 1.3147221 1.3366985 1.3549025 1.4616591 1.4799194 1.5536435 1.5720073 1.5886723 1.5989933 1.6623133 1.6740904 1.7214841 1.7321495 1.7699810 1.7877681 1.8405438 1.8515958 1.9395604 1.9538156 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 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)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.24444 3002 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141538 -6.5141509 -6.5141384 -6.5141367 -6.5119911 -6.5119864 -6.5116701 -6.5116684 -6.5045544 -6.5045448 -6.5045358 -6.5045263 -5.7618829 -5.7618828 -3.3042823 -3.3042820 -3.2771773 -3.2771770 -3.2564610 -3.2564605 -1.5131062 -1.5130804 -1.5099118 -1.5098408 -1.5068092 -1.5067633 -1.5058959 -1.5058763 -1.5033840 -1.5033046 -1.5029974 -1.5029430 -1.5024108 -1.5023287 -1.5014740 -1.5014367 -1.4986972 -1.4986749 -1.4969697 -1.4968988 -0.1693116 -0.1579408 -0.0889392 -0.0796816 0.3305427 0.3509189 0.3611029 0.3806480 0.4579076 0.4640206 0.4715956 0.4811961 0.4896487 0.4952760 0.5178700 0.5222100 0.5348718 0.5356129 0.6718134 0.6749970 0.6962564 0.7048827 0.7314144 0.7363518 0.8671595 0.8765226 1.0481242 1.0716975 1.1767237 1.1799892 1.2075384 1.2226075 1.2903954 1.2937469 1.3229463 1.3530309 1.4398503 1.4601616 1.5665648 1.5978829 1.6222117 1.6259066 1.6766217 1.6993319 1.7264857 1.7437655 1.7805148 1.7845562 1.8230322 1.8418293 1.9410242 1.9450790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.26667 3003 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141627 -6.5141597 -6.5141510 -6.5141469 -6.5119879 -6.5119862 -6.5116682 -6.5116674 -6.5045543 -6.5045416 -6.5045363 -6.5045236 -5.7618780 -5.7618780 -3.3043671 -3.3043664 -3.2771694 -3.2771692 -3.2564541 -3.2564535 -1.5127520 -1.5127326 -1.5101080 -1.5100601 -1.5068621 -1.5068061 -1.5054469 -1.5053959 -1.5035406 -1.5034252 -1.5031900 -1.5031068 -1.5024136 -1.5022974 -1.5012227 -1.5012051 -1.4986601 -1.4986169 -1.4969499 -1.4969280 -0.1588465 -0.1478786 -0.0774924 -0.0686794 0.3289046 0.3460209 0.3573890 0.3734930 0.4554553 0.4597327 0.4631073 0.4710465 0.4884457 0.4927132 0.5127023 0.5176044 0.5347752 0.5358429 0.6650239 0.6674552 0.6964382 0.7072561 0.7310969 0.7400999 0.8710122 0.8804839 1.0329620 1.0543358 1.1509217 1.1657711 1.1905380 1.2006957 1.2670044 1.2734972 1.3242500 1.3496237 1.4207074 1.4461210 1.5764771 1.6094914 1.6314149 1.6589868 1.6981025 1.7048972 1.7357114 1.7462191 1.8040564 1.8110076 1.8157369 1.8322339 1.9406400 1.9463056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.28889 3004 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141728 -6.5141721 -6.5141565 -6.5141518 -6.5119859 -6.5119837 -6.5116707 -6.5116677 -6.5045536 -6.5045403 -6.5045368 -6.5045207 -5.7618734 -5.7618732 -3.3044503 -3.3044501 -3.2771618 -3.2771613 -3.2564472 -3.2564466 -1.5124195 -1.5123994 -1.5102913 -1.5102446 -1.5070068 -1.5069641 -1.5048968 -1.5048141 -1.5036708 -1.5035606 -1.5033587 -1.5032772 -1.5023562 -1.5022532 -1.5009682 -1.5009404 -1.4986337 -1.4985897 -1.4969613 -1.4969231 -0.1477257 -0.1372223 -0.0652428 -0.0569477 0.3220117 0.3341204 0.3553782 0.3665971 0.4453274 0.4527761 0.4602466 0.4630797 0.4884593 0.4931072 0.5046597 0.5096821 0.5386024 0.5405571 0.6603222 0.6622435 0.6987197 0.7114560 0.7340372 0.7463770 0.8743873 0.8839135 1.0162183 1.0359323 1.1243760 1.1488247 1.1748515 1.1825570 1.2438295 1.2547947 1.3282451 1.3427263 1.4064772 1.4400414 1.5842875 1.6120678 1.6248955 1.6593964 1.7225636 1.7271054 1.7466313 1.7555606 1.7932719 1.8100751 1.8586237 1.8650473 1.9420300 1.9531470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.31111 3005 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141809 -6.5141801 -6.5141584 -6.5141583 -6.5119869 -6.5119843 -6.5116704 -6.5116676 -6.5045528 -6.5045420 -6.5045344 -6.5045192 -5.7618688 -5.7618687 -3.3045309 -3.3045306 -3.2771544 -3.2771541 -3.2564408 -3.2564405 -1.5121036 -1.5120734 -1.5104703 -1.5104223 -1.5071632 -1.5071265 -1.5044391 -1.5044018 -1.5037163 -1.5036159 -1.5034429 -1.5033745 -1.5023226 -1.5022459 -1.5007066 -1.5006618 -1.4986059 -1.4985713 -1.4969606 -1.4969526 -0.1360605 -0.1260943 -0.0522800 -0.0445930 0.3099491 0.3195367 0.3493837 0.3583732 0.4359321 0.4470233 0.4563074 0.4584460 0.4890324 0.4940968 0.4975712 0.5026048 0.5438921 0.5465450 0.6575599 0.6592131 0.7024571 0.7166731 0.7393664 0.7544693 0.8765971 0.8861357 0.9997710 1.0182444 1.0993711 1.1273245 1.1568746 1.1692469 1.2228542 1.2385368 1.3299875 1.3345774 1.3994677 1.4411831 1.5792463 1.6052616 1.6302459 1.6451599 1.7211695 1.7358411 1.7624752 1.7773540 1.8043856 1.8128097 1.9059441 1.9124912 1.9481843 1.9617131 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)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.33333 3006 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141929 -6.5141905 -6.5141688 -6.5141664 -6.5119864 -6.5119833 -6.5116707 -6.5116674 -6.5045525 -6.5045425 -6.5045315 -6.5045169 -5.7618646 -5.7618644 -3.3046080 -3.3046071 -3.2771473 -3.2771470 -3.2564345 -3.2564342 -1.5118648 -1.5118418 -1.5106162 -1.5105694 -1.5073377 -1.5073030 -1.5043828 -1.5043234 -1.5037814 -1.5037515 -1.5032170 -1.5032089 -1.5022607 -1.5021897 -1.5004377 -1.5003894 -1.4985805 -1.4985539 -1.4969633 -1.4969520 -0.1240007 -0.1146596 -0.0387302 -0.0317621 0.2944370 0.3032529 0.3382765 0.3466366 0.4312231 0.4442914 0.4519734 0.4547255 0.4885283 0.4912223 0.4962700 0.4984840 0.5498070 0.5530007 0.6563310 0.6578544 0.7072694 0.7223532 0.7464880 0.7638648 0.8766373 0.8862651 0.9854082 1.0029753 1.0764155 1.1050473 1.1363877 1.1559350 1.2057516 1.2227254 1.3222822 1.3352410 1.4001757 1.4471673 1.5583614 1.6021756 1.6245479 1.6498285 1.7037250 1.7379630 1.7581241 1.7805783 1.8422487 1.8496591 1.9412229 1.9577744 1.9692198 1.9727514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.35556 3007 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5142016 -6.5141772 -6.5141756 -6.5119856 -6.5119838 -6.5116731 -6.5116676 -6.5045536 -6.5045432 -6.5045303 -6.5045156 -5.7618607 -5.7618606 -3.3046786 -3.3046783 -3.2771412 -3.2771406 -3.2564287 -3.2564285 -1.5117294 -1.5116719 -1.5107098 -1.5106910 -1.5074969 -1.5074725 -1.5044618 -1.5044135 -1.5039364 -1.5039084 -1.5028615 -1.5028518 -1.5021810 -1.5021257 -1.5001796 -1.5001307 -1.4985631 -1.4985326 -1.4970212 -1.4969743 -0.1117478 -0.1031378 -0.0247720 -0.0186603 0.2772851 0.2860319 0.3230655 0.3312645 0.4306192 0.4443463 0.4483029 0.4517723 0.4854111 0.4879155 0.4967686 0.4986397 0.5559679 0.5595629 0.6561949 0.6576817 0.7129922 0.7282737 0.7547440 0.7740622 0.8733731 0.8835310 0.9745421 0.9914634 1.0560945 1.0839689 1.1159280 1.1398375 1.1913370 1.2063229 1.3153996 1.3390017 1.4065753 1.4557040 1.5354537 1.5825903 1.6310544 1.6603622 1.6834224 1.7279826 1.7554112 1.7840834 1.8841007 1.8899185 1.9501503 1.9791876 1.9941562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.37778 3008 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142037 -6.5142029 -6.5141793 -6.5141784 -6.5119846 -6.5119830 -6.5116715 -6.5116662 -6.5045530 -6.5045428 -6.5045268 -6.5045141 -5.7618570 -5.7618570 -3.3047409 -3.3047407 -3.2771353 -3.2771346 -3.2564235 -3.2564232 -1.5116368 -1.5115537 -1.5106665 -1.5106603 -1.5075938 -1.5075800 -1.5045583 -1.5045180 -1.5040688 -1.5040421 -1.5024941 -1.5024684 -1.5019980 -1.5019744 -1.4998930 -1.4998586 -1.4985219 -1.4984960 -1.4970326 -1.4969779 -0.0995731 -0.0918231 -0.0106654 -0.0055775 0.2599053 0.2687279 0.3056056 0.3137672 0.4318479 0.4424473 0.4491505 0.4504921 0.4822383 0.4850251 0.4978777 0.4997903 0.5620774 0.5659449 0.6567689 0.6582784 0.7196061 0.7344044 0.7633724 0.7844414 0.8663047 0.8779605 0.9675632 0.9839733 1.0391120 1.0649975 1.0970664 1.1227987 1.1766061 1.1894981 1.3130337 1.3451935 1.4160477 1.4644072 1.5148350 1.5595111 1.6385631 1.6625148 1.6728346 1.7118829 1.7587826 1.7873376 1.9177895 1.9257815 1.9541268 1.9762346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11829.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.40000 3009 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142117 -6.5141863 -6.5141860 -6.5119870 -6.5119847 -6.5116728 -6.5116692 -6.5045538 -6.5045441 -6.5045274 -6.5045142 -5.7618540 -5.7618539 -3.3047961 -3.3047959 -3.2771305 -3.2771299 -3.2564192 -3.2564191 -1.5116553 -1.5115622 -1.5106603 -1.5106370 -1.5077678 -1.5077193 -1.5046971 -1.5046676 -1.5042187 -1.5041798 -1.5023543 -1.5023062 -1.5017737 -1.5017557 -1.4997023 -1.4996391 -1.4985310 -1.4985154 -1.4970787 -1.4970083 -0.0878458 -0.0811100 0.0032039 0.0070778 0.2434446 0.2522140 0.2876835 0.2957491 0.4327360 0.4392495 0.4512237 0.4533084 0.4797153 0.4826641 0.4990800 0.5007245 0.5678467 0.5718656 0.6576849 0.6592651 0.7271519 0.7406918 0.7715073 0.7940077 0.8564322 0.8706377 0.9634360 0.9792415 1.0261517 1.0485431 1.0814355 1.1073418 1.1601053 1.1726320 1.3156644 1.3537397 1.4259170 1.4681535 1.5020160 1.5374683 1.6300800 1.6635509 1.6706776 1.7045015 1.7623846 1.7891419 1.9315644 1.9535396 1.9628933 1.9642197 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.42222 3010 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142211 -6.5141930 -6.5141889 -6.5119874 -6.5119839 -6.5116745 -6.5116682 -6.5045534 -6.5045445 -6.5045259 -6.5045116 -5.7618515 -5.7618514 -3.3048413 -3.3048411 -3.2771263 -3.2771258 -3.2564154 -3.2564152 -1.5117122 -1.5116195 -1.5105895 -1.5105675 -1.5078612 -1.5078419 -1.5048196 -1.5047673 -1.5043286 -1.5042668 -1.5022789 -1.5022515 -1.5015168 -1.5014931 -1.4995149 -1.4994746 -1.4985124 -1.4984997 -1.4970733 -1.4969915 -0.0770476 -0.0715029 0.0162627 0.0187461 0.2289234 0.2373593 0.2708526 0.2785467 0.4326107 0.4365156 0.4542732 0.4575574 0.4777742 0.4808603 0.5000406 0.5013127 0.5729844 0.5770393 0.6586983 0.6603815 0.7356821 0.7470031 0.7782454 0.8008725 0.8464976 0.8631886 0.9604901 0.9754314 1.0172868 1.0346103 1.0709770 1.0957122 1.1425165 1.1558364 1.3226430 1.3639588 1.4311821 1.4642524 1.5001328 1.5208894 1.6122407 1.6548238 1.6757458 1.7103116 1.7647484 1.7892549 1.9321497 1.9494302 1.9709681 1.9784398 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1131.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.44444 3011 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142290 -6.5141964 -6.5141941 -6.5119856 -6.5119820 -6.5116743 -6.5116673 -6.5045521 -6.5045454 -6.5045224 -6.5045107 -5.7618495 -5.7618494 -3.3048761 -3.3048758 -3.2771229 -3.2771224 -3.2564125 -3.2564121 -1.5117519 -1.5116829 -1.5105178 -1.5104871 -1.5079685 -1.5079418 -1.5049052 -1.5048682 -1.5044219 -1.5043595 -1.5022330 -1.5021886 -1.5012972 -1.5012780 -1.4993824 -1.4993459 -1.4984734 -1.4984480 -1.4970598 -1.4969899 -0.0677828 -0.0636191 0.0276439 0.0287361 0.2172628 0.2250279 0.2565815 0.2633948 0.4320364 0.4344033 0.4580347 0.4613297 0.4763299 0.4795405 0.5006843 0.5015648 0.5772006 0.5811870 0.6596130 0.6614094 0.7451261 0.7530625 0.7827367 0.8015951 0.8407234 0.8570318 0.9578002 0.9716588 1.0113330 1.0230562 1.0672132 1.0897198 1.1250881 1.1394025 1.3329695 1.3741317 1.4257687 1.4631651 1.4940493 1.5200839 1.5961310 1.6361073 1.6886576 1.7183256 1.7656224 1.7876919 1.9282097 1.9429454 1.9754030 1.9892450 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.422 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.46667 3012 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142371 -6.5141986 -6.5141982 -6.5119853 -6.5119815 -6.5116757 -6.5116678 -6.5045523 -6.5045465 -6.5045240 -6.5045105 -5.7618481 -5.7618481 -3.3049000 -3.3048995 -3.2771207 -3.2771200 -3.2564107 -3.2564102 -1.5117891 -1.5117401 -1.5104795 -1.5104319 -1.5080448 -1.5080060 -1.5050116 -1.5049683 -1.5044731 -1.5044418 -1.5022569 -1.5021768 -1.5011420 -1.5011324 -1.4992971 -1.4992539 -1.4984742 -1.4984573 -1.4970643 -1.4969866 -0.0607410 -0.0581305 0.0357670 0.0366688 0.2092014 0.2160769 0.2463318 0.2516249 0.4315444 0.4329229 0.4614371 0.4639388 0.4753993 0.4786296 0.5010563 0.5015681 0.5802166 0.5840796 0.6602950 0.6621853 0.7546024 0.7589626 0.7843038 0.7953073 0.8407088 0.8528934 0.9556156 0.9682955 1.0072886 1.0140793 1.0700808 1.0896528 1.1092525 1.1240392 1.3456355 1.3792401 1.4194487 1.4557660 1.4954198 1.5235322 1.5869346 1.6175769 1.7012806 1.7227229 1.7663443 1.7848174 1.9221287 1.9434684 1.9735999 1.9901203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.48889 3013 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142379 -6.5141978 -6.5141969 -6.5119861 -6.5119783 -6.5116749 -6.5116673 -6.5045524 -6.5045465 -6.5045234 -6.5045076 -5.7618474 -5.7618474 -3.3049113 -3.3049110 -3.2771191 -3.2771189 -3.2564095 -3.2564090 -1.5117714 -1.5117656 -1.5104313 -1.5104151 -1.5080351 -1.5080321 -1.5050117 -1.5050007 -1.5044575 -1.5044325 -1.5022078 -1.5021492 -1.5010612 -1.5010484 -1.4992402 -1.4992301 -1.4984669 -1.4984450 -1.4970468 -1.4969487 -0.0565946 -0.0556201 0.0397630 0.0413875 0.2051380 0.2113153 0.2412265 0.2448212 0.4313513 0.4320969 0.4637832 0.4648902 0.4750065 0.4781296 0.5012679 0.5014528 0.5817988 0.5855611 0.6606581 0.6626057 0.7594906 0.7674680 0.7806467 0.7895415 0.8423941 0.8508100 0.9544750 0.9662241 1.0058918 1.0081678 1.0777021 1.0892568 1.1013792 1.1110625 1.3594881 1.3727905 1.4234902 1.4427745 1.5048737 1.5203998 1.5892820 1.6010934 1.7122174 1.7208420 1.7680601 1.7818603 1.9183441 1.9457603 1.9721495 1.9841482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.00000 3014 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140875 -6.5140716 -6.5140716 -6.5120051 -6.5120051 -6.5116698 -6.5116698 -6.5045694 -6.5045694 -6.5045338 -6.5045338 -5.7619160 -5.7619160 -3.3036967 -3.3036967 -3.2772323 -3.2772323 -3.2565098 -3.2565098 -1.5161438 -1.5161438 -1.5103027 -1.5103027 -1.5084683 -1.5084683 -1.5053270 -1.5053270 -1.5032512 -1.5032512 -1.5029357 -1.5029357 -1.5015877 -1.5015877 -1.5014956 -1.5014956 -1.4989469 -1.4989469 -1.4969776 -1.4969776 -0.2200275 -0.2200275 -0.1465451 -0.1465451 0.3099362 0.3099362 0.3987165 0.3987165 0.4576946 0.4576946 0.4919232 0.4919232 0.5159558 0.5159558 0.5222263 0.5222263 0.5417320 0.5417320 0.6889244 0.6889244 0.8390951 0.8390951 0.8920040 0.8920040 0.9485316 0.9485316 1.0785588 1.0785588 1.1608669 1.1608669 1.2528749 1.2528749 1.3320871 1.3320871 1.4800884 1.4800884 1.5059548 1.5059548 1.6019270 1.6019270 1.6254589 1.6254589 1.6495615 1.6495615 1.6713737 1.6713737 1.7167304 1.7167304 1.7558293 1.7558293 1.8466206 1.8466206 1.8818956 1.8818956 1.9489655 1.9489655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3554.743 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.02222 3015 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140904 -6.5140904 -6.5140738 -6.5140738 -6.5120053 -6.5120053 -6.5116700 -6.5116700 -6.5045696 -6.5045696 -6.5045337 -6.5045337 -5.7619157 -5.7619157 -3.3037028 -3.3037028 -3.2772318 -3.2772318 -3.2565093 -3.2565093 -1.5161106 -1.5161106 -1.5103037 -1.5103037 -1.5085009 -1.5085009 -1.5053502 -1.5053502 -1.5032449 -1.5032449 -1.5029294 -1.5029294 -1.5015994 -1.5015994 -1.5015338 -1.5015338 -1.4989462 -1.4989462 -1.4969777 -1.4969777 -0.2195428 -0.2195428 -0.1460283 -0.1460283 0.3103299 0.3103299 0.3987259 0.3987259 0.4576046 0.4576046 0.4917759 0.4917759 0.5145049 0.5145049 0.5241068 0.5241068 0.5418446 0.5418446 0.6890179 0.6890179 0.8389819 0.8389819 0.8865094 0.8865094 0.9417107 0.9417107 1.0797384 1.0797384 1.1691629 1.1691629 1.2540548 1.2540548 1.3358818 1.3358818 1.4767824 1.4767824 1.4997635 1.4997635 1.5873406 1.5873406 1.6211995 1.6211995 1.6558859 1.6558859 1.6794537 1.6794537 1.7163904 1.7163904 1.7643648 1.7643648 1.8459847 1.8459847 1.8851402 1.8851402 1.9536187 1.9536187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.04444 3016 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140856 -6.5140856 -6.5140695 -6.5140695 -6.5120024 -6.5120024 -6.5116679 -6.5116679 -6.5045666 -6.5045666 -6.5045309 -6.5045309 -5.7619146 -5.7619146 -3.3037188 -3.3037188 -3.2772296 -3.2772296 -3.2565072 -3.2565072 -1.5159712 -1.5159712 -1.5101073 -1.5101073 -1.5084685 -1.5084685 -1.5053371 -1.5053371 -1.5032010 -1.5032010 -1.5028863 -1.5028863 -1.5015940 -1.5015940 -1.5014950 -1.5014950 -1.4989150 -1.4989150 -1.4969576 -1.4969576 -0.2180901 -0.2180901 -0.1444785 -0.1444785 0.3115061 0.3115061 0.3987224 0.3987224 0.4573555 0.4573555 0.4913942 0.4913942 0.5122287 0.5122287 0.5274985 0.5274985 0.5422856 0.5422856 0.6892997 0.6892997 0.8382427 0.8382427 0.8717553 0.8717553 0.9238931 0.9238931 1.0826506 1.0826506 1.1912360 1.1912360 1.2570240 1.2570240 1.3466855 1.3466855 1.4649300 1.4649300 1.4870321 1.4870321 1.5615127 1.5615127 1.6076061 1.6076061 1.6581305 1.6581305 1.7028868 1.7028868 1.7165369 1.7165369 1.7866030 1.7866030 1.8463310 1.8463310 1.8954526 1.8954526 1.9625375 1.9625375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.06667 3017 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140705 -6.5140705 -6.5120011 -6.5120011 -6.5116669 -6.5116669 -6.5045636 -6.5045636 -6.5045303 -6.5045303 -5.7619129 -5.7619129 -3.3037468 -3.3037468 -3.2772268 -3.2772268 -3.2565043 -3.2565043 -1.5157652 -1.5157652 -1.5098722 -1.5098722 -1.5085224 -1.5085224 -1.5053826 -1.5053826 -1.5031536 -1.5031536 -1.5028296 -1.5028296 -1.5016188 -1.5016188 -1.5015277 -1.5015277 -1.4988922 -1.4988922 -1.4969467 -1.4969467 -0.2156728 -0.2156728 -0.1418984 -0.1418984 0.3134421 0.3134421 0.3986001 0.3986001 0.4569976 0.4569976 0.4908800 0.4908800 0.5103403 0.5103403 0.5305083 0.5305083 0.5433797 0.5433797 0.6897491 0.6897491 0.8338481 0.8338481 0.8535461 0.8535461 0.9000859 0.9000859 1.0861241 1.0861241 1.2215386 1.2215386 1.2606484 1.2606484 1.3612172 1.3612172 1.4465488 1.4465488 1.4732974 1.4732974 1.5356451 1.5356451 1.5896715 1.5896715 1.6542995 1.6542995 1.7037952 1.7037952 1.7433052 1.7433052 1.8172108 1.8172108 1.8495119 1.8495119 1.9133919 1.9133919 1.9643633 1.9643633 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)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.08889 3018 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140754 -6.5140754 -6.5120005 -6.5120005 -6.5116663 -6.5116663 -6.5045609 -6.5045609 -6.5045318 -6.5045318 -5.7619107 -5.7619107 -3.3037871 -3.3037871 -3.2772229 -3.2772229 -3.2565009 -3.2565009 -1.5155646 -1.5155646 -1.5095826 -1.5095826 -1.5086465 -1.5086465 -1.5054527 -1.5054527 -1.5031138 -1.5031138 -1.5027699 -1.5027699 -1.5017400 -1.5017400 -1.5016270 -1.5016270 -1.4988625 -1.4988625 -1.4969492 -1.4969492 -0.2122972 -0.2122972 -0.1382925 -0.1382925 0.3160989 0.3160989 0.3981939 0.3981939 0.4566444 0.4566444 0.4903411 0.4903411 0.5090613 0.5090613 0.5320368 0.5320368 0.5455015 0.5455015 0.6903383 0.6903383 0.8160926 0.8160926 0.8431325 0.8431325 0.8754682 0.8754682 1.0893188 1.0893188 1.2541077 1.2541077 1.2646522 1.2646522 1.3693325 1.3693325 1.4328318 1.4328318 1.4601255 1.4601255 1.5119190 1.5119190 1.5742014 1.5742014 1.6420430 1.6420430 1.6989401 1.6989401 1.7789844 1.7789844 1.8480987 1.8480987 1.8592443 1.8592443 1.9373068 1.9373068 1.9531203 1.9531203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.11111 3019 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140978 -6.5140853 -6.5140853 -6.5120000 -6.5120000 -6.5116683 -6.5116683 -6.5045594 -6.5045594 -6.5045343 -6.5045343 -5.7619080 -5.7619080 -3.3038375 -3.3038375 -3.2772184 -3.2772184 -3.2564972 -3.2564972 -1.5152942 -1.5152942 -1.5092402 -1.5092402 -1.5087689 -1.5087689 -1.5055777 -1.5055777 -1.5030868 -1.5030868 -1.5026928 -1.5026928 -1.5019056 -1.5019056 -1.5017674 -1.5017674 -1.4988707 -1.4988707 -1.4969476 -1.4969476 -0.2079726 -0.2079726 -0.1336671 -0.1336671 0.3194175 0.3194175 0.3972854 0.3972854 0.4564541 0.4564541 0.4898089 0.4898089 0.5084832 0.5084832 0.5316755 0.5316755 0.5483309 0.5483309 0.6910056 0.6910056 0.7905824 0.7905824 0.8300866 0.8300866 0.8596808 0.8596808 1.0917755 1.0917755 1.2648502 1.2648502 1.2853951 1.2853951 1.3616996 1.3616996 1.4224014 1.4224014 1.4597918 1.4597918 1.4945841 1.4945841 1.5640332 1.5640332 1.6226892 1.6226892 1.6976239 1.6976239 1.8117866 1.8117866 1.8596262 1.8596262 1.8926176 1.8926176 1.9339178 1.9339178 1.9656122 1.9656122 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)) : 0.010 12235.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3764.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.13333 3020 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5141074 -6.5140969 -6.5140969 -6.5120011 -6.5120011 -6.5116717 -6.5116717 -6.5045598 -6.5045598 -6.5045358 -6.5045358 -5.7619047 -5.7619047 -3.3038972 -3.3038972 -3.2772133 -3.2772133 -3.2564927 -3.2564927 -1.5150234 -1.5150234 -1.5089622 -1.5089622 -1.5088431 -1.5088431 -1.5057547 -1.5057547 -1.5030673 -1.5030673 -1.5026166 -1.5026166 -1.5020875 -1.5020875 -1.5019208 -1.5019208 -1.4988499 -1.4988499 -1.4969694 -1.4969694 -0.2027115 -0.2027115 -0.1280312 -0.1280312 0.3233096 0.3233096 0.3956302 0.3956302 0.4565966 0.4565966 0.4892069 0.4892069 0.5086662 0.5086662 0.5295473 0.5295473 0.5508510 0.5508510 0.6916438 0.6916438 0.7647920 0.7647920 0.8066846 0.8066846 0.8565979 0.8565979 1.0931465 1.0931465 1.2641778 1.2641778 1.2977080 1.2977080 1.3507848 1.3507848 1.4139100 1.4139100 1.4512218 1.4512218 1.5087213 1.5087213 1.5568328 1.5568328 1.6020315 1.6020315 1.6989510 1.6989510 1.8309185 1.8309185 1.8718032 1.8718032 1.9102879 1.9102879 1.9416495 1.9416495 1.9893394 1.9893394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.15556 3021 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141117 -6.5140984 -6.5140984 -6.5119967 -6.5119967 -6.5116698 -6.5116698 -6.5045558 -6.5045558 -6.5045334 -6.5045334 -5.7619008 -5.7619008 -3.3039629 -3.3039629 -3.2772067 -3.2772067 -3.2564866 -3.2564866 -1.5146441 -1.5146441 -1.5090774 -1.5090774 -1.5083096 -1.5083096 -1.5058543 -1.5058543 -1.5030149 -1.5030149 -1.5025156 -1.5025156 -1.5021727 -1.5021727 -1.5019488 -1.5019488 -1.4987790 -1.4987790 -1.4969648 -1.4969648 -0.1965305 -0.1965305 -0.1213967 -0.1213967 0.3276405 0.3276405 0.3930002 0.3930002 0.4571890 0.4571890 0.4884435 0.4884435 0.5096168 0.5096168 0.5256528 0.5256528 0.5520205 0.5520205 0.6920097 0.6920097 0.7412902 0.7412902 0.7820228 0.7820228 0.8577472 0.8577472 1.0929781 1.0929781 1.2575708 1.2575708 1.2891594 1.2891594 1.3397264 1.3397264 1.4059900 1.4059900 1.4516992 1.4516992 1.5383909 1.5383909 1.5507261 1.5507261 1.5886923 1.5886923 1.7019479 1.7019479 1.8308920 1.8308920 1.8693872 1.8693872 1.9273132 1.9273132 1.9792799 1.9792799 1.9996721 1.9996721 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)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.17778 3022 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141228 -6.5141060 -6.5141060 -6.5119923 -6.5119923 -6.5116703 -6.5116703 -6.5045530 -6.5045530 -6.5045328 -6.5045328 -5.7618967 -5.7618967 -3.3040364 -3.3040364 -3.2771998 -3.2771998 -3.2564804 -3.2564804 -1.5142860 -1.5142860 -1.5092319 -1.5092319 -1.5078196 -1.5078196 -1.5060094 -1.5060094 -1.5030242 -1.5030242 -1.5024927 -1.5024927 -1.5022692 -1.5022692 -1.5019689 -1.5019689 -1.4987535 -1.4987535 -1.4969393 -1.4969393 -0.1894527 -0.1894527 -0.1137800 -0.1137800 0.3321911 0.3321911 0.3892177 0.3892177 0.4582019 0.4582019 0.4874176 0.4874176 0.5108740 0.5108740 0.5201106 0.5201106 0.5509475 0.5509475 0.6915091 0.6915091 0.7217195 0.7217195 0.7604075 0.7604075 0.8603053 0.8603053 1.0905654 1.0905654 1.2437022 1.2437022 1.2721242 1.2721242 1.3286908 1.3286908 1.3825204 1.3825204 1.4807293 1.4807293 1.5255184 1.5255184 1.5799867 1.5799867 1.5927451 1.5927451 1.7061844 1.7061844 1.8150746 1.8150746 1.8621080 1.8621080 1.9507723 1.9507723 1.9965653 1.9965653 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.20000 3023 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141352 -6.5141352 -6.5141186 -6.5141186 -6.5119922 -6.5119922 -6.5116703 -6.5116703 -6.5045524 -6.5045524 -6.5045332 -6.5045332 -5.7618923 -5.7618923 -3.3041153 -3.3041153 -3.2771925 -3.2771925 -3.2564741 -3.2564741 -1.5138898 -1.5138898 -1.5094900 -1.5094900 -1.5073518 -1.5073518 -1.5061457 -1.5061457 -1.5030992 -1.5030992 -1.5026178 -1.5026178 -1.5023481 -1.5023481 -1.5018811 -1.5018811 -1.4987294 -1.4987294 -1.4969509 -1.4969509 -0.1815072 -0.1815072 -0.1052035 -0.1052035 0.3365963 0.3365963 0.3842033 0.3842033 0.4594353 0.4594353 0.4859988 0.4859988 0.5083586 0.5083586 0.5167663 0.5167663 0.5471454 0.5471454 0.6886972 0.6886972 0.7077434 0.7077434 0.7443320 0.7443320 0.8636130 0.8636130 1.0850131 1.0850131 1.2263254 1.2263254 1.2500068 1.2500068 1.3215286 1.3215286 1.3573442 1.3573442 1.4904540 1.4904540 1.5327608 1.5327608 1.5890499 1.5890499 1.6297184 1.6297184 1.7119994 1.7119994 1.7927588 1.7927588 1.8560899 1.8560899 1.9519774 1.9519774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.22222 3024 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141439 -6.5141439 -6.5141287 -6.5141287 -6.5119935 -6.5119935 -6.5116704 -6.5116704 -6.5045528 -6.5045528 -6.5045343 -6.5045343 -5.7618876 -5.7618876 -3.3041980 -3.3041980 -3.2771858 -3.2771858 -3.2564682 -3.2564682 -1.5134766 -1.5134766 -1.5097043 -1.5097043 -1.5069419 -1.5069419 -1.5061739 -1.5061739 -1.5032363 -1.5032363 -1.5028062 -1.5028062 -1.5023920 -1.5023920 -1.5016886 -1.5016886 -1.4987242 -1.4987242 -1.4969479 -1.4969479 -0.1727328 -0.1727328 -0.0956957 -0.0956957 0.3401727 0.3401727 0.3780739 0.3780739 0.4605096 0.4605096 0.4834555 0.4834555 0.4996322 0.4996322 0.5185859 0.5185859 0.5410160 0.5410160 0.6817566 0.6817566 0.7009915 0.7009915 0.7352616 0.7352616 0.8673973 0.8673973 1.0755374 1.0755374 1.2086979 1.2086979 1.2258286 1.2258286 1.3102809 1.3102809 1.3408162 1.3408162 1.4694046 1.4694046 1.5697978 1.5697978 1.6011185 1.6011185 1.6649041 1.6649041 1.7205867 1.7205867 1.7745217 1.7745217 1.8467223 1.8467223 1.9448441 1.9448441 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.24444 3025 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141544 -6.5141389 -6.5141389 -6.5119948 -6.5119948 -6.5116704 -6.5116704 -6.5045509 -6.5045509 -6.5045344 -6.5045344 -5.7618829 -5.7618829 -3.3042826 -3.3042826 -3.2771780 -3.2771780 -3.2564615 -3.2564615 -1.5131054 -1.5131054 -1.5099297 -1.5099297 -1.5068003 -1.5068003 -1.5059080 -1.5059080 -1.5033654 -1.5033654 -1.5029990 -1.5029990 -1.5024194 -1.5024194 -1.5014770 -1.5014770 -1.4986995 -1.4986995 -1.4969749 -1.4969749 -0.1631806 -0.1631806 -0.0852950 -0.0852950 0.3415370 0.3415370 0.3714340 0.3714340 0.4608794 0.4608794 0.4768190 0.4768190 0.4928194 0.4928194 0.5196427 0.5196427 0.5350750 0.5350750 0.6731498 0.6731498 0.6994874 0.6994874 0.7325756 0.7325756 0.8714374 0.8714374 1.0620632 1.0620632 1.1882934 1.1882934 1.2058250 1.2058250 1.2890501 1.2890501 1.3370931 1.3370931 1.4481542 1.4481542 1.5936875 1.5936875 1.6283131 1.6283131 1.6840199 1.6840199 1.7279537 1.7279537 1.7788845 1.7788845 1.8325852 1.8325852 1.9410563 1.9410563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.26667 3026 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141600 -6.5141600 -6.5141494 -6.5141494 -6.5119864 -6.5119864 -6.5116677 -6.5116677 -6.5045487 -6.5045487 -6.5045300 -6.5045300 -5.7618780 -5.7618780 -3.3043667 -3.3043667 -3.2771692 -3.2771692 -3.2564541 -3.2564541 -1.5127379 -1.5127379 -1.5100684 -1.5100684 -1.5068415 -1.5068415 -1.5054333 -1.5054333 -1.5034794 -1.5034794 -1.5031553 -1.5031553 -1.5023615 -1.5023615 -1.5012178 -1.5012178 -1.4986314 -1.4986314 -1.4969386 -1.4969386 -0.1529167 -0.1529167 -0.0740518 -0.0740518 0.3383301 0.3383301 0.3655646 0.3655646 0.4595749 0.4595749 0.4658754 0.4658754 0.4910152 0.4910152 0.5149500 0.5149500 0.5348011 0.5348011 0.6659562 0.6659562 0.7008221 0.7008221 0.7344104 0.7344104 0.8754606 0.8754606 1.0455159 1.0455159 1.1633069 1.1633069 1.1921237 1.1921237 1.2661288 1.2661288 1.3365788 1.3365788 1.4312523 1.4312523 1.6060427 1.6060427 1.6490453 1.6490453 1.6985344 1.6985344 1.7306998 1.7306998 1.8093018 1.8093018 1.8196335 1.8196335 1.9421052 1.9421052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.28889 3027 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141737 -6.5141737 -6.5141567 -6.5141567 -6.5119860 -6.5119860 -6.5116681 -6.5116681 -6.5045478 -6.5045478 -6.5045283 -6.5045283 -5.7618733 -5.7618733 -3.3044507 -3.3044507 -3.2771615 -3.2771615 -3.2564472 -3.2564472 -1.5124131 -1.5124131 -1.5102726 -1.5102726 -1.5069941 -1.5069941 -1.5049041 -1.5049041 -1.5036176 -1.5036176 -1.5033292 -1.5033292 -1.5023240 -1.5023240 -1.5009528 -1.5009528 -1.4986092 -1.4986092 -1.4969431 -1.4969431 -0.1420298 -0.1420298 -0.0620368 -0.0620368 0.3291661 0.3291661 0.3604221 0.3604221 0.4520945 0.4520945 0.4597122 0.4597122 0.4915138 0.4915138 0.5067851 0.5067851 0.5390925 0.5390925 0.6609963 0.6609963 0.7039700 0.7039700 0.7392680 0.7392680 0.8790395 0.8790395 1.0274999 1.0274999 1.1374682 1.1374682 1.1793051 1.1793051 1.2457726 1.2457726 1.3343619 1.3343619 1.4212624 1.4212624 1.6139302 1.6139302 1.6414159 1.6414159 1.7217431 1.7217431 1.7446328 1.7446328 1.7983699 1.7983699 1.8608538 1.8608538 1.9468451 1.9468451 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)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.31111 3028 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141802 -6.5141802 -6.5141580 -6.5141580 -6.5119844 -6.5119844 -6.5116676 -6.5116676 -6.5045465 -6.5045465 -6.5045254 -6.5045254 -5.7618687 -5.7618687 -3.3045306 -3.3045306 -3.2771540 -3.2771540 -3.2564405 -3.2564405 -1.5120683 -1.5120683 -1.5104275 -1.5104275 -1.5071459 -1.5071459 -1.5044246 -1.5044246 -1.5036658 -1.5036658 -1.5033980 -1.5033980 -1.5022706 -1.5022706 -1.5006597 -1.5006597 -1.4985799 -1.4985799 -1.4969402 -1.4969402 -0.1306363 -0.1306363 -0.0493450 -0.0493450 0.3155069 0.3155069 0.3531638 0.3531638 0.4438158 0.4438158 0.4564775 0.4564775 0.4927871 0.4927871 0.4992076 0.4992076 0.5449076 0.5449076 0.6581206 0.6581206 0.7083147 0.7083147 0.7462687 0.7462687 0.8815102 0.8815102 1.0098256 1.0098256 1.1125638 1.1125638 1.1640629 1.1640629 1.2290199 1.2290199 1.3298906 1.3298906 1.4191050 1.4191050 1.6058601 1.6058601 1.6392690 1.6392690 1.7264912 1.7264912 1.7604576 1.7604576 1.8069346 1.8069346 1.9095932 1.9095932 1.9544880 1.9544880 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)) : 0.120 3876.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.33333 3029 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141906 -6.5141668 -6.5141668 -6.5119860 -6.5119860 -6.5116672 -6.5116672 -6.5045465 -6.5045465 -6.5045240 -6.5045240 -5.7618645 -5.7618645 -3.3046073 -3.3046073 -3.2771469 -3.2771469 -3.2564343 -3.2564343 -1.5118328 -1.5118328 -1.5105891 -1.5105891 -1.5073053 -1.5073053 -1.5043490 -1.5043490 -1.5037672 -1.5037672 -1.5032092 -1.5032092 -1.5022275 -1.5022275 -1.5004061 -1.5004061 -1.4985579 -1.4985579 -1.4969632 -1.4969632 -0.1188954 -0.1188954 -0.0361113 -0.0361113 0.2992676 0.2992676 0.3416860 0.3416860 0.4396191 0.4396191 0.4531700 0.4531700 0.4918029 0.4918029 0.4957487 0.4957487 0.5513386 0.5513386 0.6568434 0.6568434 0.7134896 0.7134896 0.7547771 0.7547771 0.8819129 0.8819129 0.9942435 0.9942435 1.0893474 1.0893474 1.1461081 1.1461081 1.2144665 1.2144665 1.3255601 1.3255601 1.4232148 1.4232148 1.5841077 1.5841077 1.6487429 1.6487429 1.7190607 1.7190607 1.7584772 1.7584772 1.8457292 1.8457292 1.9542152 1.9542152 1.9683878 1.9683878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.35556 3030 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5142019 -6.5141766 -6.5141766 -6.5119856 -6.5119856 -6.5116673 -6.5116673 -6.5045464 -6.5045464 -6.5045217 -6.5045217 -5.7618606 -5.7618606 -3.3046785 -3.3046785 -3.2771404 -3.2771404 -3.2564285 -3.2564285 -1.5116856 -1.5116856 -1.5106776 -1.5106776 -1.5074853 -1.5074853 -1.5044382 -1.5044382 -1.5039209 -1.5039209 -1.5028487 -1.5028487 -1.5021501 -1.5021501 -1.5001462 -1.5001462 -1.4985412 -1.4985412 -1.4969643 -1.4969643 -0.1070183 -0.1070183 -0.0225230 -0.0225230 0.2818260 0.2818260 0.3263872 0.3263872 0.4386602 0.4386602 0.4506058 0.4506058 0.4875289 0.4875289 0.4971152 0.4971152 0.5579952 0.5579952 0.6566935 0.6566935 0.7193591 0.7193591 0.7641783 0.7641783 0.8792091 0.8792091 0.9822301 0.9822301 1.0684226 1.0684226 1.1270630 1.1270630 1.1997910 1.1997910 1.3241283 1.3241283 1.4312356 1.4312356 1.5602819 1.5602819 1.6596601 1.6596601 1.7029618 1.7029618 1.7607659 1.7607659 1.8870219 1.8870219 1.9693436 1.9693436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3876.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.37778 3031 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5142035 -6.5141794 -6.5141794 -6.5119847 -6.5119847 -6.5116688 -6.5116688 -6.5045477 -6.5045477 -6.5045231 -6.5045231 -5.7618570 -5.7618570 -3.3047409 -3.3047409 -3.2771351 -3.2771351 -3.2564236 -3.2564236 -1.5116036 -1.5116036 -1.5106617 -1.5106617 -1.5075930 -1.5075930 -1.5045510 -1.5045510 -1.5040663 -1.5040663 -1.5024804 -1.5024804 -1.5019864 -1.5019864 -1.4998905 -1.4998905 -1.4985070 -1.4985070 -1.4970226 -1.4970226 -0.0952883 -0.0952883 -0.0088505 -0.0088505 0.2642787 0.2642787 0.3089334 0.3089334 0.4383403 0.4383403 0.4502907 0.4502907 0.4841128 0.4841128 0.4986364 0.4986364 0.5645630 0.5645630 0.6572796 0.6572796 0.7259203 0.7259203 0.7737558 0.7737558 0.8730063 0.8730063 0.9743027 0.9743027 1.0503558 1.0503558 1.1088320 1.1088320 1.1837876 1.1837876 1.3267568 1.3267568 1.4411347 1.4411347 1.5372297 1.5372297 1.6649832 1.6649832 1.6896061 1.6896061 1.7658396 1.7658396 1.9221585 1.9221585 1.9745403 1.9745403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.40000 3032 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142163 -6.5141859 -6.5141859 -6.5119848 -6.5119848 -6.5116719 -6.5116719 -6.5045489 -6.5045489 -6.5045212 -6.5045212 -5.7618540 -5.7618540 -3.3047961 -3.3047961 -3.2771302 -3.2771302 -3.2564191 -3.2564191 -1.5116203 -1.5116203 -1.5106345 -1.5106345 -1.5077710 -1.5077710 -1.5047031 -1.5047031 -1.5041927 -1.5041927 -1.5023260 -1.5023260 -1.5017570 -1.5017570 -1.4996972 -1.4996972 -1.4985190 -1.4985190 -1.4970183 -1.4970183 -0.0840881 -0.0840881 0.0045136 0.0045136 0.2476032 0.2476032 0.2910029 0.2910029 0.4370175 0.4370175 0.4527177 0.4527177 0.4815823 0.4815823 0.4998669 0.4998669 0.5707354 0.5707354 0.6582273 0.6582273 0.7332117 0.7332117 0.7825307 0.7825307 0.8642886 0.8642886 0.9694705 0.9694705 1.0355953 1.0355953 1.0932285 1.0932285 1.1665743 1.1665743 1.3332147 1.3332147 1.4506485 1.4506485 1.5169631 1.5169631 1.6520021 1.6520021 1.6939090 1.6939090 1.7715085 1.7715085 1.9430689 1.9430689 1.9739258 1.9739258 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 90 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)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.42222 3033 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142228 -6.5142228 -6.5141914 -6.5141914 -6.5119862 -6.5119862 -6.5116717 -6.5116717 -6.5045488 -6.5045488 -6.5045211 -6.5045211 -5.7618515 -5.7618515 -3.3048414 -3.3048414 -3.2771261 -3.2771261 -3.2564155 -3.2564155 -1.5116597 -1.5116597 -1.5105814 -1.5105814 -1.5078628 -1.5078628 -1.5048106 -1.5048106 -1.5043134 -1.5043134 -1.5022491 -1.5022491 -1.5015124 -1.5015124 -1.4995131 -1.4995131 -1.4985082 -1.4985082 -1.4970411 -1.4970411 -0.0739103 -0.0739103 0.0170050 0.0170050 0.2327298 0.2327298 0.2740288 0.2740288 0.4352753 0.4352753 0.4564187 0.4564187 0.4797612 0.4797612 0.5007228 0.5007228 0.5762000 0.5762000 0.6592863 0.6592863 0.7412482 0.7412482 0.7890798 0.7890798 0.8552533 0.8552533 0.9659705 0.9659705 1.0241206 1.0241206 1.0821713 1.0821713 1.1488680 1.1488680 1.3427098 1.3427098 1.4549777 1.4549777 1.5040846 1.5040846 1.6325163 1.6325163 1.7047034 1.7047034 1.7767774 1.7767774 1.9427589 1.9427589 1.9779120 1.9779120 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 90 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.44444 3034 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141962 -6.5141962 -6.5119861 -6.5119861 -6.5116747 -6.5116747 -6.5045501 -6.5045501 -6.5045221 -6.5045221 -5.7618495 -5.7618495 -3.3048765 -3.3048765 -3.2771232 -3.2771232 -3.2564130 -3.2564130 -1.5117561 -1.5117561 -1.5105516 -1.5105516 -1.5079662 -1.5079662 -1.5049708 -1.5049708 -1.5044094 -1.5044094 -1.5022646 -1.5022646 -1.5012950 -1.5012950 -1.4993885 -1.4993885 -1.4984771 -1.4984771 -1.4970654 -1.4970654 -0.0653645 -0.0653645 0.0278354 0.0278354 0.2205586 0.2205586 0.2593486 0.2593486 0.4337510 0.4337510 0.4600533 0.4600533 0.4785207 0.4785207 0.5012153 0.5012153 0.5806468 0.5806468 0.6602476 0.6602476 0.7499557 0.7499557 0.7915201 0.7915201 0.8484664 0.8484664 0.9627483 0.9627483 1.0152728 1.0152728 1.0773581 1.0773581 1.1314965 1.1314965 1.3542721 1.3542721 1.4479855 1.4479855 1.5044394 1.5044394 1.6132436 1.6132436 1.7151952 1.7151952 1.7811070 1.7811070 1.9336091 1.9336091 1.9769928 1.9769928 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 90 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)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.624 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.46667 3035 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142374 -6.5142374 -6.5141977 -6.5141977 -6.5119825 -6.5119825 -6.5116753 -6.5116753 -6.5045489 -6.5045489 -6.5045191 -6.5045191 -5.7618481 -5.7618481 -3.3048996 -3.3048996 -3.2771206 -3.2771206 -3.2564104 -3.2564104 -1.5117663 -1.5117663 -1.5104868 -1.5104868 -1.5080413 -1.5080413 -1.5049864 -1.5049864 -1.5044470 -1.5044470 -1.5021964 -1.5021964 -1.5011427 -1.5011427 -1.4992985 -1.4992985 -1.4984641 -1.4984641 -1.4970439 -1.4970439 -0.0591242 -0.0591242 0.0360014 0.0360014 0.2119182 0.2119182 0.2483484 0.2483484 0.4326802 0.4326802 0.4628430 0.4628430 0.4777883 0.4777883 0.5014379 0.5014379 0.5837993 0.5837993 0.6609730 0.6609730 0.7589945 0.7589945 0.7888675 0.7888675 0.8453195 0.8453195 0.9600067 0.9600067 1.0086503 1.0086503 1.0791134 1.0791134 1.1153590 1.1153590 1.3665739 1.3665739 1.4345050 1.4345050 1.5128966 1.5128966 1.5965008 1.5965008 1.7235535 1.7235535 1.7840441 1.7840441 1.9253084 1.9253084 1.9719957 1.9719957 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 90 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)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.48889 3036 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141974 -6.5141974 -6.5119819 -6.5119819 -6.5116745 -6.5116745 -6.5045488 -6.5045488 -6.5045174 -6.5045174 -5.7618474 -5.7618474 -3.3049111 -3.3049111 -3.2771193 -3.2771193 -3.2564093 -3.2564093 -1.5117776 -1.5117776 -1.5104615 -1.5104615 -1.5080389 -1.5080389 -1.5050143 -1.5050143 -1.5044488 -1.5044488 -1.5021868 -1.5021868 -1.5010565 -1.5010565 -1.4992401 -1.4992401 -1.4984533 -1.4984533 -1.4970255 -1.4970255 -0.0558115 -0.0558115 0.0404454 0.0404454 0.2074369 0.2074369 0.2423846 0.2423846 0.4321353 0.4321353 0.4643362 0.4643362 0.4774645 0.4774645 0.5015044 0.5015044 0.5854351 0.5854351 0.6613609 0.6613609 0.7669119 0.7669119 0.7834141 0.7834141 0.8446407 0.8446407 0.9584269 0.9584269 1.0049012 1.0049012 1.0854719 1.0854719 1.1021094 1.1021094 1.3763255 1.3763255 1.4233158 1.4233158 1.5205475 1.5205475 1.5855785 1.5855785 1.7282306 1.7282306 1.7854755 1.7854755 1.9206382 1.9206382 1.9687233 1.9687233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.00000 3037 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140955 -6.5140867 -6.5140731 -6.5140680 -6.5119948 -6.5119937 -6.5116852 -6.5116852 -6.5045914 -6.5045856 -6.5045262 -6.5045083 -5.7619165 -5.7619159 -3.3036976 -3.3036975 -3.2772353 -3.2772345 -3.2565123 -3.2565118 -1.5163046 -1.5161938 -1.5102540 -1.5102076 -1.5084717 -1.5083019 -1.5054707 -1.5053391 -1.5037657 -1.5037203 -1.5023115 -1.5022402 -1.5020511 -1.5019953 -1.5012198 -1.5011226 -1.4993671 -1.4992943 -1.4967338 -1.4966773 -0.2589741 -0.2346280 -0.0847149 -0.0827836 0.1796339 0.1863490 0.3994921 0.4417583 0.4968553 0.5001384 0.5019774 0.5029686 0.5049695 0.5073979 0.5240055 0.5253212 0.5585472 0.5630537 0.7835301 0.7861380 0.8487643 0.8524932 0.8693228 0.8824223 0.9920256 1.0010261 1.0087097 1.0376482 1.0828932 1.1128649 1.1642006 1.1788508 1.3254241 1.3468783 1.4009377 1.4095284 1.4425740 1.4554418 1.5797148 1.6198825 1.6238622 1.6313159 1.6689040 1.6860361 1.6937790 1.7028205 1.8415258 1.8487450 1.8808288 1.8869113 1.9116448 1.9361941 1.9617944 1.9642701 1.9661158 1.9744153 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.02222 3038 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140856 -6.5140728 -6.5140680 -6.5119906 -6.5119897 -6.5116851 -6.5116851 -6.5045891 -6.5045846 -6.5045253 -6.5045081 -5.7619162 -5.7619155 -3.3037035 -3.3037030 -3.2772345 -3.2772339 -3.2565115 -3.2565112 -1.5162597 -1.5161564 -1.5102035 -1.5101620 -1.5084528 -1.5082680 -1.5054831 -1.5053487 -1.5037513 -1.5036994 -1.5023012 -1.5022343 -1.5020366 -1.5019915 -1.5012011 -1.5011224 -1.4993601 -1.4992834 -1.4967234 -1.4966273 -0.2584647 -0.2341299 -0.0842546 -0.0823178 0.1801587 0.1868653 0.3995407 0.4415846 0.4960808 0.4994379 0.5023707 0.5031967 0.5048314 0.5070996 0.5243549 0.5259052 0.5585601 0.5634065 0.7831932 0.7861219 0.8439971 0.8524014 0.8680080 0.8777859 0.9866462 0.9950496 1.0098862 1.0385527 1.0834512 1.1134114 1.1711331 1.1858856 1.3233898 1.3384662 1.3971287 1.3994206 1.4603444 1.4743616 1.5795864 1.5958966 1.6223961 1.6434250 1.6580648 1.6822202 1.7019694 1.7186541 1.8230004 1.8467752 1.8644379 1.9012019 1.9086135 1.9264440 1.9389711 1.9739064 1.9863577 1.9865669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.04444 3039 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140941 -6.5140904 -6.5140727 -6.5140661 -6.5119926 -6.5119920 -6.5116854 -6.5116837 -6.5045883 -6.5045881 -6.5045226 -6.5045086 -5.7619152 -5.7619144 -3.3037218 -3.3037192 -3.2772327 -3.2772324 -3.2565102 -3.2565097 -1.5161162 -1.5160569 -1.5100427 -1.5100315 -1.5085354 -1.5083353 -1.5055246 -1.5053765 -1.5037130 -1.5036704 -1.5023132 -1.5021857 -1.5020692 -1.5019868 -1.5012544 -1.5012083 -1.4993528 -1.4992790 -1.4967446 -1.4966588 -0.2569371 -0.2326368 -0.0828761 -0.0809241 0.1817302 0.1884110 0.3996737 0.4410481 0.4943914 0.4978824 0.5025641 0.5032530 0.5047565 0.5064958 0.5253539 0.5274123 0.5585640 0.5644172 0.7816076 0.7859122 0.8316906 0.8520942 0.8575431 0.8723682 0.9718058 0.9786893 1.0127525 1.0408987 1.0850867 1.1150064 1.1903313 1.2053326 1.3110579 1.3144967 1.3965483 1.4041474 1.4911758 1.5085033 1.5656577 1.5789121 1.6225167 1.6252731 1.6479083 1.7026338 1.7086915 1.7376627 1.7906570 1.8352862 1.8442593 1.8839278 1.8970892 1.9308340 1.9361148 1.9719291 1.9787472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.06667 3040 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140901 -6.5140860 -6.5140780 -6.5119946 -6.5119943 -6.5116840 -6.5116836 -6.5045883 -6.5045882 -6.5045215 -6.5045086 -5.7619136 -5.7619129 -3.3037506 -3.3037495 -3.2772297 -3.2772297 -3.2565078 -3.2565074 -1.5159800 -1.5158815 -1.5099210 -1.5099078 -1.5086865 -1.5084885 -1.5055944 -1.5054108 -1.5036720 -1.5036003 -1.5022962 -1.5021761 -1.5020813 -1.5020640 -1.5013386 -1.5012918 -1.4993398 -1.4992618 -1.4967590 -1.4966711 -0.2543942 -0.2301517 -0.0805828 -0.0786063 0.1843432 0.1909796 0.3998538 0.4401087 0.4924749 0.4960466 0.5015789 0.5024091 0.5050638 0.5061270 0.5268491 0.5293482 0.5584371 0.5659367 0.7763424 0.7847892 0.8174955 0.8376437 0.8514678 0.8708000 0.9503525 0.9551417 1.0163003 1.0440853 1.0877422 1.1175726 1.2180281 1.2329958 1.2850117 1.2875350 1.4111006 1.4202336 1.5084037 1.5442941 1.5543916 1.5747205 1.5974936 1.6223549 1.6509374 1.7032970 1.7288876 1.7438458 1.7612991 1.8030245 1.8388776 1.8631279 1.8756537 1.9243092 1.9340884 1.9712069 1.9737876 1.9941651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.08889 3041 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140988 -6.5140953 -6.5140899 -6.5140878 -6.5119948 -6.5119941 -6.5116849 -6.5116800 -6.5045880 -6.5045867 -6.5045230 -6.5045081 -5.7619114 -5.7619105 -3.3037905 -3.3037886 -3.2772259 -3.2772248 -3.2565042 -3.2565041 -1.5157457 -1.5156712 -1.5096677 -1.5096526 -1.5087731 -1.5086075 -1.5055814 -1.5055019 -1.5035922 -1.5035397 -1.5022717 -1.5021784 -1.5021749 -1.5021257 -1.5014348 -1.5014301 -1.4992994 -1.4992459 -1.4968113 -1.4966704 -0.2508406 -0.2266803 -0.0773830 -0.0753733 0.1879882 0.1945586 0.4000224 0.4387074 0.4906145 0.4942339 0.4997348 0.5006728 0.5050563 0.5059762 0.5286196 0.5312631 0.5580319 0.5676903 0.7633485 0.7803283 0.8087250 0.8176745 0.8503152 0.8689805 0.9254556 0.9273738 1.0200729 1.0477855 1.0913630 1.1210650 1.2419614 1.2449436 1.2697788 1.2765237 1.4302457 1.4328543 1.5008285 1.5521034 1.5716315 1.5801572 1.5994136 1.6210601 1.6561592 1.7033253 1.7148725 1.7374450 1.7579974 1.7706336 1.8291837 1.8448706 1.8588222 1.9064224 1.9180252 1.9754123 1.9798070 1.9897570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.11111 3042 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140991 -6.5140933 -6.5140920 -6.5119942 -6.5119934 -6.5116835 -6.5116795 -6.5045871 -6.5045858 -6.5045214 -6.5045071 -5.7619086 -5.7619077 -3.3038401 -3.3038381 -3.2772212 -3.2772202 -3.2564999 -3.2564999 -1.5154175 -1.5153554 -1.5093590 -1.5093491 -1.5088285 -1.5086954 -1.5056656 -1.5055640 -1.5034985 -1.5034479 -1.5022874 -1.5022715 -1.5021945 -1.5020821 -1.5015452 -1.5015407 -1.4992746 -1.4992160 -1.4968216 -1.4966745 -0.2462831 -0.2222310 -0.0732882 -0.0712380 0.1926517 0.1991293 0.4001037 0.4367941 0.4889272 0.4925867 0.4971329 0.4982986 0.5042424 0.5056599 0.5303565 0.5328176 0.5572043 0.5692980 0.7440710 0.7676523 0.8053659 0.8066245 0.8481307 0.8645326 0.8978258 0.9011649 1.0240087 1.0519198 1.0959105 1.1254591 1.2178155 1.2230651 1.2988899 1.3118296 1.4158699 1.4485897 1.5112344 1.5321142 1.5751813 1.6089414 1.6181435 1.6297324 1.6674314 1.6873059 1.7005020 1.7235150 1.7439192 1.7577979 1.8174645 1.8251882 1.8441084 1.8823889 1.9042342 1.9818866 1.9870084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.13333 3043 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5141058 -6.5141000 -6.5140947 -6.5119941 -6.5119936 -6.5116822 -6.5116801 -6.5045864 -6.5045856 -6.5045210 -6.5045087 -5.7619053 -5.7619044 -3.3038990 -3.3038963 -3.2772158 -3.2772148 -3.2564953 -3.2564948 -1.5151050 -1.5150001 -1.5092378 -1.5091214 -1.5086702 -1.5086538 -1.5057918 -1.5056608 -1.5034213 -1.5033476 -1.5024079 -1.5024074 -1.5021357 -1.5020264 -1.5017051 -1.5016657 -1.4992482 -1.4991875 -1.4968340 -1.4967510 -0.2407313 -0.2168152 -0.0683152 -0.0662193 0.1983142 0.2046658 0.4000045 0.4343278 0.4874203 0.4910556 0.4934714 0.4953038 0.5023371 0.5049121 0.5316421 0.5337131 0.5560070 0.5702979 0.7238813 0.7487358 0.7999752 0.8079688 0.8429013 0.8523068 0.8697884 0.8848044 1.0281393 1.0564750 1.1012997 1.1306779 1.1895687 1.1962384 1.3400376 1.3510939 1.3876600 1.4417206 1.5284587 1.5326793 1.5773976 1.6068030 1.6325955 1.6590941 1.6638489 1.6904022 1.6929572 1.6996769 1.7370643 1.7495411 1.8042708 1.8061136 1.8265513 1.8565609 1.8985373 1.9882869 1.9975510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.15556 3044 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5141075 -6.5141066 -6.5141018 -6.5119921 -6.5119877 -6.5116791 -6.5116774 -6.5045845 -6.5045822 -6.5045169 -6.5045045 -5.7619013 -5.7619006 -3.3039638 -3.3039629 -3.2772083 -3.2772074 -3.2564889 -3.2564888 -1.5146989 -1.5146411 -1.5092814 -1.5091624 -1.5082682 -1.5082216 -1.5058821 -1.5057482 -1.5033183 -1.5032263 -1.5025180 -1.5025023 -1.5020419 -1.5019347 -1.5018007 -1.5017897 -1.4992091 -1.4991383 -1.4968056 -1.4967529 -0.2341975 -0.2104486 -0.0624871 -0.0603420 0.2049503 0.2111342 0.3996202 0.4312881 0.4859700 0.4877996 0.4891150 0.4916569 0.4994561 0.5036497 0.5319888 0.5336625 0.5548895 0.5703149 0.7061925 0.7304503 0.7933851 0.8108554 0.8263270 0.8344442 0.8525928 0.8781807 1.0324576 1.0613965 1.1073900 1.1365013 1.1638593 1.1712266 1.3511718 1.3821318 1.3946728 1.4178532 1.5270171 1.5478668 1.5856375 1.5926782 1.6411515 1.6589391 1.6744339 1.6769122 1.6858991 1.7149531 1.7403503 1.7412068 1.7896484 1.7963736 1.8120781 1.8340119 1.8989603 1.9906191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.17778 3045 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141205 -6.5141189 -6.5141147 -6.5141095 -6.5119943 -6.5119877 -6.5116788 -6.5116773 -6.5045850 -6.5045816 -6.5045151 -6.5045038 -5.7618971 -5.7618966 -3.3040372 -3.3040368 -3.2772015 -3.2772009 -3.2564828 -3.2564828 -1.5143351 -1.5142724 -1.5094654 -1.5093639 -1.5077637 -1.5077047 -1.5060437 -1.5059098 -1.5032630 -1.5031701 -1.5026488 -1.5026115 -1.5020453 -1.5020353 -1.5018581 -1.5017703 -1.4991896 -1.4990971 -1.4968211 -1.4968046 -0.2266991 -0.2031516 -0.0558352 -0.0536418 0.2125266 0.2184858 0.3988244 0.4276324 0.4784041 0.4842023 0.4843239 0.4884857 0.4965170 0.5021418 0.5310923 0.5324441 0.5544990 0.5692909 0.6926988 0.7162229 0.7781361 0.7986855 0.8157853 0.8233651 0.8454214 0.8749023 1.0368516 1.0664600 1.1136276 1.1381965 1.1462887 1.1500193 1.3184949 1.3827941 1.4284601 1.4292977 1.5150084 1.5506601 1.5760935 1.5895190 1.6395875 1.6637014 1.6730960 1.6749971 1.6845441 1.7212539 1.7374873 1.7425189 1.7758087 1.7923625 1.8185353 1.8336915 1.9031077 1.9937747 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 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)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.20000 3046 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141325 -6.5141290 -6.5141217 -6.5141166 -6.5119927 -6.5119874 -6.5116771 -6.5116762 -6.5045809 -6.5045808 -6.5045120 -6.5045019 -5.7618927 -5.7618921 -3.3041159 -3.3041145 -3.2771941 -3.2771936 -3.2564761 -3.2564751 -1.5139452 -1.5138905 -1.5096863 -1.5095461 -1.5071950 -1.5071931 -1.5062033 -1.5060488 -1.5032228 -1.5031833 -1.5027231 -1.5026695 -1.5022028 -1.5021112 -1.5017529 -1.5016724 -1.4991234 -1.4990508 -1.4968298 -1.4968122 -0.2182576 -0.1949512 -0.0484014 -0.0461653 0.2210002 0.2266556 0.3974617 0.4232649 0.4643129 0.4754630 0.4815095 0.4853619 0.4945556 0.5010383 0.5291417 0.5300886 0.5550798 0.5675873 0.6838656 0.7072121 0.7559114 0.7714742 0.8198756 0.8203229 0.8394975 0.8724538 1.0410628 1.0711244 1.1171772 1.1217591 1.1365959 1.1514937 1.2858008 1.3515385 1.4468127 1.4661854 1.4957192 1.5457856 1.5677266 1.5821459 1.6394363 1.6563485 1.6632957 1.6768971 1.6917906 1.7129122 1.7372564 1.7464728 1.7771104 1.7828365 1.8467862 1.8647769 1.9112328 1.9977864 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)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.22222 3047 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141368 -6.5141276 -6.5141245 -6.5119909 -6.5119855 -6.5116736 -6.5116715 -6.5045799 -6.5045764 -6.5045060 -6.5044971 -5.7618879 -5.7618875 -3.3041970 -3.3041966 -3.2771857 -3.2771855 -3.2564679 -3.2564675 -1.5135255 -1.5134765 -1.5098745 -1.5097389 -1.5066502 -1.5066143 -1.5062685 -1.5061846 -1.5032424 -1.5032406 -1.5028013 -1.5026532 -1.5022798 -1.5022346 -1.5015872 -1.5015214 -1.4990769 -1.4989713 -1.4968075 -1.4967699 -0.2089016 -0.1858824 -0.0402431 -0.0379762 0.2303089 0.2355511 0.3952715 0.4179259 0.4461573 0.4627842 0.4774981 0.4812252 0.4938353 0.5007213 0.5264905 0.5268445 0.5562974 0.5656187 0.6792481 0.7031413 0.7328151 0.7460513 0.8186392 0.8239727 0.8344235 0.8705333 1.0446467 1.0741027 1.1085883 1.1127990 1.1377599 1.1583652 1.2548039 1.3197885 1.4420958 1.4725113 1.4855217 1.5260641 1.5837034 1.5884622 1.6337825 1.6361074 1.6598265 1.6618520 1.6948847 1.7034126 1.7376672 1.7476334 1.7966001 1.8035734 1.8781841 1.9051913 1.9277242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.24444 3048 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141534 -6.5141513 -6.5141335 -6.5141278 -6.5119926 -6.5119881 -6.5116732 -6.5116732 -6.5045797 -6.5045797 -6.5045034 -6.5044954 -5.7618832 -5.7618828 -3.3042810 -3.3042804 -3.2771783 -3.2771779 -3.2564610 -3.2564606 -1.5131340 -1.5130829 -1.5101314 -1.5100575 -1.5066167 -1.5064329 -1.5058916 -1.5058235 -1.5034003 -1.5033565 -1.5028798 -1.5027692 -1.5024021 -1.5023181 -1.5014081 -1.5013344 -1.4990392 -1.4989594 -1.4968350 -1.4968224 -0.1986684 -0.1759923 -0.0314367 -0.0291616 0.2403625 0.2450283 0.3916460 0.4109910 0.4257542 0.4473961 0.4721361 0.4759768 0.4940171 0.5010306 0.5229347 0.5232509 0.5576708 0.5634927 0.6779451 0.7028656 0.7118412 0.7236051 0.8170304 0.8200631 0.8363153 0.8695507 1.0471199 1.0736901 1.1010121 1.1099382 1.1456837 1.1634196 1.2276942 1.2890576 1.4237137 1.4472931 1.4774046 1.5013969 1.5953707 1.6166844 1.6195176 1.6226888 1.6450078 1.6539382 1.6930640 1.7015113 1.7411239 1.7474621 1.8318916 1.8421872 1.8996112 1.9463766 1.9594503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.26667 3049 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141539 -6.5141450 -6.5141448 -6.5119879 -6.5119865 -6.5116727 -6.5116726 -6.5045821 -6.5045805 -6.5044974 -6.5044914 -5.7618783 -5.7618780 -3.3043664 -3.3043657 -3.2771702 -3.2771693 -3.2564540 -3.2564537 -1.5127315 -1.5127199 -1.5103758 -1.5102409 -1.5067835 -1.5065699 -1.5052489 -1.5052257 -1.5035433 -1.5035303 -1.5030659 -1.5029514 -1.5023973 -1.5023453 -1.5011616 -1.5011257 -1.4989978 -1.4988977 -1.4968485 -1.4968214 -0.1876061 -0.1653411 -0.0220882 -0.0198402 0.2510160 0.2548573 0.3845852 0.4012704 0.4063778 0.4316953 0.4655463 0.4696070 0.4947041 0.5016662 0.5184115 0.5194199 0.5588260 0.5610774 0.6790297 0.6943641 0.7048588 0.7049856 0.8111370 0.8141990 0.8427630 0.8699876 1.0484939 1.0706300 1.0988982 1.1125172 1.1550905 1.1608501 1.2106196 1.2603241 1.4005853 1.4213388 1.4556326 1.4754072 1.5716984 1.5970932 1.6126578 1.6287134 1.6557726 1.6597760 1.6971965 1.7181442 1.7471857 1.7518382 1.8748016 1.8819165 1.9162250 1.9795490 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 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)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.28889 3050 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141797 -6.5141777 -6.5141547 -6.5141517 -6.5119874 -6.5119854 -6.5116741 -6.5116741 -6.5045834 -6.5045821 -6.5044934 -6.5044886 -5.7618736 -5.7618733 -3.3044502 -3.3044500 -3.2771624 -3.2771616 -3.2564470 -3.2564469 -1.5124143 -1.5123763 -1.5106133 -1.5104457 -1.5069831 -1.5068262 -1.5046749 -1.5046402 -1.5036994 -1.5036965 -1.5032295 -1.5031803 -1.5023502 -1.5023287 -1.5009535 -1.5009050 -1.4989459 -1.4988501 -1.4968739 -1.4968404 -0.1757812 -0.1540137 -0.0123393 -0.0101732 0.2619962 0.2646286 0.3699399 0.3878084 0.3932226 0.4179181 0.4579449 0.4622050 0.4955755 0.5023181 0.5133431 0.5150552 0.5582836 0.5594765 0.6809943 0.6813581 0.6904700 0.7081114 0.8011014 0.8105345 0.8503193 0.8718873 1.0495110 1.0675710 1.1005236 1.1177314 1.1458286 1.1644808 1.2092835 1.2351924 1.3764150 1.3954060 1.4299403 1.4491354 1.5427787 1.5689636 1.5899834 1.6100351 1.6704086 1.6828995 1.7150653 1.7463768 1.7621723 1.7633542 1.9082752 1.9199113 1.9445321 1.9957421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.31111 3051 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141868 -6.5141581 -6.5141567 -6.5119848 -6.5119811 -6.5116706 -6.5116698 -6.5045829 -6.5045809 -6.5044866 -6.5044827 -5.7618690 -5.7618686 -3.3045308 -3.3045301 -3.2771540 -3.2771540 -3.2564398 -3.2564397 -1.5120706 -1.5120339 -1.5107718 -1.5105954 -1.5070785 -1.5069570 -1.5041895 -1.5041152 -1.5038160 -1.5037206 -1.5033353 -1.5033323 -1.5022676 -1.5022617 -1.5006885 -1.5006514 -1.4988648 -1.4987812 -1.4968625 -1.4967827 -0.1632791 -0.1421207 -0.0023841 -0.0003827 0.2726785 0.2735481 0.3508587 0.3723112 0.3841767 0.4056432 0.4498000 0.4542030 0.4963904 0.5026449 0.5080280 0.5103522 0.5551824 0.5594246 0.6716635 0.6780396 0.6865500 0.7108884 0.7913378 0.8074056 0.8583888 0.8747604 1.0509357 1.0657111 1.1013787 1.1224207 1.1288787 1.1718151 1.2166580 1.2173381 1.3528441 1.3700817 1.4035248 1.4232139 1.5138384 1.5400958 1.5653846 1.5866647 1.6805343 1.6954324 1.7351611 1.7578943 1.7913020 1.8039356 1.9214067 1.9643084 1.9824413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11384.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.33333 3052 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141976 -6.5141949 -6.5141645 -6.5141632 -6.5119825 -6.5119788 -6.5116697 -6.5116664 -6.5045806 -6.5045798 -6.5044847 -6.5044800 -5.7618647 -5.7618643 -3.3046066 -3.3046063 -3.2771471 -3.2771457 -3.2564335 -3.2564333 -1.5117522 -1.5116825 -1.5109428 -1.5107688 -1.5072322 -1.5071071 -1.5041889 -1.5041120 -1.5036622 -1.5035229 -1.5032163 -1.5032092 -1.5022290 -1.5022272 -1.5004152 -1.5003310 -1.4988569 -1.4987423 -1.4968466 -1.4967501 -0.1502173 -0.1298156 0.0075116 0.0092332 0.2800220 0.2812577 0.3340962 0.3586696 0.3745183 0.3927918 0.4418789 0.4463975 0.4968688 0.5008209 0.5043054 0.5055793 0.5519681 0.5585665 0.6657659 0.6710594 0.6898652 0.7121195 0.7831159 0.8064907 0.8666475 0.8778098 1.0523428 1.0647257 1.0919539 1.1228698 1.1252349 1.1746669 1.2127162 1.2269813 1.3308662 1.3458315 1.3775740 1.3979953 1.4855574 1.5113785 1.5406721 1.5624574 1.6892907 1.7055093 1.7452055 1.7664214 1.8343366 1.8519663 1.9318448 1.9992325 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.35556 3053 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5142029 -6.5141745 -6.5141636 -6.5119787 -6.5119787 -6.5116689 -6.5116665 -6.5045815 -6.5045800 -6.5044839 -6.5044771 -5.7618606 -5.7618603 -3.3046771 -3.3046762 -3.2771405 -3.2771392 -3.2564280 -3.2564275 -1.5114735 -1.5113974 -1.5110439 -1.5109523 -1.5073539 -1.5072676 -1.5042628 -1.5042093 -1.5038366 -1.5036356 -1.5028268 -1.5027314 -1.5022214 -1.5021586 -1.5001490 -1.5000693 -1.4987969 -1.4987057 -1.4968824 -1.4967571 -0.1367549 -0.1173124 0.0169943 0.0182831 0.2815474 0.2829162 0.3263344 0.3510972 0.3628035 0.3781109 0.4349768 0.4395932 0.4953703 0.4962840 0.5013776 0.5035229 0.5488928 0.5569314 0.6624726 0.6665241 0.6927593 0.7111640 0.7777963 0.8089923 0.8747562 0.8801067 1.0503083 1.0630918 1.0804365 1.1171128 1.1315995 1.1776332 1.2196631 1.2383369 1.3113876 1.3231493 1.3527791 1.3738555 1.4582978 1.4833031 1.5165062 1.5384092 1.6977062 1.7156351 1.7508691 1.7745946 1.8820873 1.8995773 1.9428701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.37778 3054 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142164 -6.5142113 -6.5141827 -6.5141813 -6.5119782 -6.5119779 -6.5116694 -6.5116672 -6.5045822 -6.5045809 -6.5044821 -6.5044774 -5.7618572 -5.7618568 -3.3047414 -3.3047403 -3.2771349 -3.2771331 -3.2564231 -3.2564225 -1.5112803 -1.5112458 -1.5111136 -1.5111129 -1.5075005 -1.5074419 -1.5043695 -1.5043276 -1.5040042 -1.5039077 -1.5024364 -1.5024095 -1.5021725 -1.5021025 -1.4999254 -1.4998057 -1.4987620 -1.4986721 -1.4968978 -1.4967767 -0.1231165 -0.1049172 0.0256150 0.0262882 0.2754889 0.2771164 0.3305550 0.3491928 0.3516722 0.3615699 0.4295391 0.4341544 0.4890265 0.4927879 0.4994307 0.5027785 0.5462059 0.5546632 0.6609569 0.6639616 0.6942188 0.7082280 0.7765456 0.8151167 0.8806215 0.8822628 1.0405877 1.0581393 1.0789546 1.1100949 1.1404364 1.1844443 1.2313009 1.2493989 1.2956664 1.3025874 1.3297378 1.3511521 1.4324046 1.4561700 1.4934583 1.5150509 1.7059408 1.7259168 1.7547184 1.7822234 1.9302655 1.9364205 1.9624279 1.9962484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.40000 3055 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142165 -6.5141876 -6.5141844 -6.5119754 -6.5119747 -6.5116669 -6.5116668 -6.5045818 -6.5045812 -6.5044793 -6.5044762 -5.7618541 -5.7618536 -3.3047960 -3.3047941 -3.2771295 -3.2771289 -3.2564185 -3.2564181 -1.5113146 -1.5112755 -1.5109885 -1.5109754 -1.5075580 -1.5075150 -1.5044331 -1.5043741 -1.5041185 -1.5040309 -1.5022380 -1.5022347 -1.5019255 -1.5018694 -1.4996458 -1.4996020 -1.4987214 -1.4986666 -1.4968171 -1.4967985 -0.1096164 -0.0930615 0.0327488 0.0328488 0.2659308 0.2696908 0.3319309 0.3429898 0.3436926 0.3583713 0.4255683 0.4300298 0.4820090 0.4871291 0.4988215 0.5017364 0.5441190 0.5520332 0.6605569 0.6627433 0.6940650 0.7041899 0.7797925 0.8242496 0.8783824 0.8885301 1.0284969 1.0483389 1.0840930 1.1073292 1.1497791 1.1929101 1.2445740 1.2576140 1.2849705 1.2863906 1.3092311 1.3303340 1.4082622 1.4302944 1.4720250 1.4928546 1.7140435 1.7360225 1.7577492 1.7887953 1.9506221 1.9762441 1.9787157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.42222 3056 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142249 -6.5142235 -6.5141918 -6.5141916 -6.5119743 -6.5119702 -6.5116686 -6.5116660 -6.5045825 -6.5045807 -6.5044762 -6.5044750 -5.7618514 -5.7618513 -3.3048410 -3.3048409 -3.2771251 -3.2771247 -3.2564147 -3.2564144 -1.5114154 -1.5113581 -1.5108538 -1.5108366 -1.5076570 -1.5076568 -1.5044972 -1.5044330 -1.5042383 -1.5041700 -1.5021871 -1.5021132 -1.5016232 -1.5016069 -1.4994506 -1.4994412 -1.4986811 -1.4986660 -1.4968281 -1.4968022 -0.0967025 -0.0823629 0.0372988 0.0381981 0.2590815 0.2630771 0.3167503 0.3255944 0.3545197 0.3675985 0.4228335 0.4270148 0.4743735 0.4804110 0.4983664 0.5005581 0.5427307 0.5493576 0.6607647 0.6623069 0.6928593 0.6999420 0.7870535 0.8354235 0.8727887 0.8926931 1.0187199 1.0359435 1.0914151 1.1085815 1.1588242 1.1999925 1.2578570 1.2589758 1.2717644 1.2873982 1.2925771 1.3120578 1.3863780 1.4060552 1.4529287 1.4721964 1.7218107 1.7444424 1.7611091 1.7935355 1.9562666 1.9757074 1.9979822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.44444 3057 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142286 -6.5141957 -6.5141954 -6.5119740 -6.5119701 -6.5116689 -6.5116664 -6.5045828 -6.5045811 -6.5044748 -6.5044743 -5.7618495 -5.7618494 -3.3048757 -3.3048757 -3.2771219 -3.2771215 -3.2564119 -3.2564116 -1.5114966 -1.5114502 -1.5107475 -1.5107342 -1.5077447 -1.5077332 -1.5045483 -1.5044878 -1.5043448 -1.5042796 -1.5021675 -1.5020962 -1.5013808 -1.5013737 -1.4993087 -1.4993027 -1.4986623 -1.4986375 -1.4968390 -1.4968198 -0.0850023 -0.0736581 0.0399541 0.0413892 0.2567147 0.2596401 0.3012180 0.3079995 0.3667594 0.3770388 0.4211556 0.4248717 0.4666807 0.4729992 0.4979630 0.4994431 0.5420370 0.5469323 0.6612305 0.6622587 0.6914448 0.6961467 0.7973729 0.8473194 0.8642743 0.8937469 1.0122959 1.0243012 1.0991106 1.1112994 1.1672413 1.2025195 1.2568205 1.2604535 1.2729882 1.2826090 1.2936201 1.2978722 1.3676822 1.3840201 1.4372718 1.4536809 1.7290919 1.7486738 1.7670588 1.7956645 1.9564561 1.9787995 1.9883371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.46667 3058 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142334 -6.5142321 -6.5141983 -6.5141979 -6.5119737 -6.5119700 -6.5116691 -6.5116666 -6.5045828 -6.5045813 -6.5044738 -6.5044736 -5.7618482 -5.7618481 -3.3048994 -3.3048993 -3.2771198 -3.2771193 -3.2564100 -3.2564097 -1.5115503 -1.5115157 -1.5106748 -1.5106660 -1.5078058 -1.5077832 -1.5045747 -1.5045223 -1.5044202 -1.5043622 -1.5021561 -1.5020831 -1.5012141 -1.5012126 -1.4992095 -1.4992069 -1.4986493 -1.4986138 -1.4968451 -1.4968331 -0.0753625 -0.0679598 0.0412438 0.0426044 0.2592779 0.2604384 0.2869045 0.2917440 0.3776825 0.3845591 0.4204516 0.4233143 0.4603354 0.4656137 0.4977021 0.4985468 0.5419657 0.5449354 0.6617196 0.6623099 0.6904815 0.6931851 0.8097714 0.8496418 0.8629514 0.8908804 1.0089494 1.0155096 1.1059842 1.1134032 1.1752719 1.1991049 1.2550014 1.2552999 1.2776436 1.2869638 1.2872474 1.3003670 1.3538939 1.3652957 1.4267598 1.4382751 1.7356884 1.7485068 1.7753689 1.7946445 1.9567306 1.9771820 1.9852359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.332 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.48889 3059 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142335 -6.5142002 -6.5141995 -6.5119733 -6.5119724 -6.5116687 -6.5116678 -6.5045821 -6.5045808 -6.5044743 -6.5044723 -5.7618475 -5.7618474 -3.3049114 -3.3049111 -3.2771185 -3.2771185 -3.2564090 -3.2564083 -1.5115790 -1.5115711 -1.5106375 -1.5106241 -1.5078391 -1.5078233 -1.5045758 -1.5045148 -1.5044408 -1.5044061 -1.5021490 -1.5021360 -1.5011268 -1.5011257 -1.4991558 -1.4991501 -1.4986419 -1.4985967 -1.4968484 -1.4968352 -0.0687921 -0.0662015 0.0419571 0.0425223 0.2655747 0.2664028 0.2748282 0.2776803 0.3854140 0.3878899 0.4207689 0.4219233 0.4575703 0.4597432 0.4976775 0.4979611 0.5424450 0.5434396 0.6620908 0.6622834 0.6903531 0.6912376 0.8233589 0.8372057 0.8740338 0.8840162 1.0082537 1.0102655 1.1110181 1.1135226 1.1834667 1.1918448 1.2528314 1.2533245 1.2798670 1.2823060 1.2966280 1.3014886 1.3478722 1.3521141 1.4232634 1.4275010 1.7413149 1.7457455 1.7837403 1.7904869 1.9602780 1.9673613 1.9921476 1.9983489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.00000 3060 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140932 -6.5140852 -6.5140718 -6.5140676 -6.5119950 -6.5119866 -6.5116855 -6.5116845 -6.5045888 -6.5045852 -6.5045239 -6.5045099 -5.7619165 -5.7619158 -3.3036980 -3.3036967 -3.2772350 -3.2772345 -3.2565120 -3.2565116 -1.5162944 -1.5161888 -1.5102465 -1.5102071 -1.5084500 -1.5082437 -1.5054786 -1.5053298 -1.5037593 -1.5036982 -1.5023474 -1.5022118 -1.5020241 -1.5019765 -1.5011855 -1.5011162 -1.4993536 -1.4992777 -1.4967126 -1.4966573 -0.2585165 -0.2342177 -0.0874178 -0.0829208 0.1812572 0.1890740 0.3996067 0.4416050 0.4970076 0.4995698 0.5015647 0.5030888 0.5054290 0.5079480 0.5232589 0.5251340 0.5580147 0.5622069 0.7767299 0.7881327 0.8492620 0.8497722 0.8734963 0.8828601 0.9907209 1.0003395 1.0024773 1.0324147 1.0932479 1.1216225 1.1650814 1.1792637 1.3245433 1.3454608 1.4024777 1.4112866 1.4450198 1.4581927 1.5599125 1.6157894 1.6315400 1.6324081 1.6587808 1.6906497 1.6935586 1.7234456 1.8419444 1.8447617 1.8793043 1.8846779 1.9109523 1.9345996 1.9533814 1.9564252 1.9723866 1.9797294 1.9983345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.02222 3061 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140892 -6.5140726 -6.5140689 -6.5119948 -6.5119925 -6.5116855 -6.5116844 -6.5045893 -6.5045876 -6.5045243 -6.5045100 -5.7619162 -5.7619155 -3.3037041 -3.3037027 -3.2772345 -3.2772341 -3.2565117 -3.2565114 -1.5162643 -1.5161605 -1.5102042 -1.5101669 -1.5084932 -1.5083079 -1.5054936 -1.5053455 -1.5037517 -1.5036975 -1.5023520 -1.5022151 -1.5020445 -1.5020262 -1.5012268 -1.5011563 -1.4993526 -1.4992809 -1.4967328 -1.4966871 -0.2580073 -0.2337199 -0.0869526 -0.0824585 0.1817799 0.1895867 0.3996540 0.4414349 0.4958944 0.4993629 0.5015351 0.5036331 0.5052723 0.5075558 0.5236843 0.5257004 0.5580325 0.5625462 0.7766138 0.7879443 0.8442083 0.8498615 0.8715126 0.8789418 0.9852838 0.9943546 1.0035940 1.0332564 1.0939306 1.1224049 1.1718512 1.1862349 1.3230493 1.3380597 1.3977306 1.4007773 1.4627165 1.4768321 1.5597537 1.5976662 1.6203818 1.6440685 1.6611256 1.6758815 1.7181798 1.7242498 1.8223730 1.8439497 1.8648213 1.8977818 1.9044844 1.9242514 1.9407760 1.9679816 1.9815740 1.9946945 1.9987042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.04444 3062 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140875 -6.5140768 -6.5140687 -6.5119922 -6.5119917 -6.5116847 -6.5116841 -6.5045883 -6.5045860 -6.5045235 -6.5045088 -5.7619152 -5.7619145 -3.3037209 -3.3037205 -3.2772327 -3.2772323 -3.2565100 -3.2565098 -1.5161358 -1.5160416 -1.5100993 -1.5100509 -1.5085505 -1.5083452 -1.5055305 -1.5053771 -1.5037099 -1.5036575 -1.5023131 -1.5022185 -1.5020385 -1.5020162 -1.5012748 -1.5011899 -1.4993423 -1.4992668 -1.4967430 -1.4966481 -0.2564803 -0.2322274 -0.0855583 -0.0810709 0.1833468 0.1911228 0.3997848 0.4409107 0.4938443 0.4978830 0.5019317 0.5039084 0.5052411 0.5066831 0.5248238 0.5272047 0.5580433 0.5635251 0.7759497 0.7870222 0.8315784 0.8496029 0.8586818 0.8759890 0.9703281 0.9780137 1.0063228 1.0354700 1.0957754 1.1243704 1.1908014 1.2055846 1.3119508 1.3156419 1.3965015 1.4036493 1.4932207 1.5102876 1.5565671 1.5715724 1.6194370 1.6220408 1.6551608 1.6977066 1.7283386 1.7348050 1.7938648 1.8285404 1.8489800 1.8749690 1.8990343 1.9228919 1.9435921 1.9643317 1.9865722 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) : 0.0 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 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7433.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.06667 3063 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140987 -6.5140905 -6.5140849 -6.5140769 -6.5119948 -6.5119942 -6.5116841 -6.5116835 -6.5045885 -6.5045877 -6.5045239 -6.5045090 -5.7619136 -5.7619129 -3.3037501 -3.3037497 -3.2772298 -3.2772296 -3.2565077 -3.2565076 -1.5159696 -1.5158776 -1.5099548 -1.5098681 -1.5086787 -1.5084898 -1.5055902 -1.5054173 -1.5036651 -1.5035994 -1.5022999 -1.5022144 -1.5020823 -1.5020623 -1.5013422 -1.5013226 -1.4993337 -1.4992515 -1.4967990 -1.4966603 -0.2539384 -0.2297436 -0.0832405 -0.0787635 0.1859516 0.1936742 0.3999606 0.4399856 0.4916623 0.4959830 0.5013439 0.5031040 0.5054627 0.5062017 0.5264529 0.5291698 0.5579255 0.5650038 0.7729959 0.7841435 0.8166734 0.8383456 0.8490532 0.8749438 0.9487797 0.9545528 1.0097504 1.0385244 1.0984768 1.1270888 1.2184017 1.2332655 1.2861225 1.2900948 1.4101353 1.4194418 1.5090796 1.5443599 1.5500320 1.5689521 1.5928804 1.6183418 1.6569067 1.7069310 1.7333323 1.7393748 1.7722153 1.8004761 1.8399513 1.8505446 1.8782417 1.9234786 1.9412797 1.9668350 1.9797995 1.9962944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.08889 3064 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140954 -6.5140906 -6.5140880 -6.5119951 -6.5119943 -6.5116839 -6.5116819 -6.5045878 -6.5045870 -6.5045233 -6.5045090 -5.7619114 -5.7619106 -3.3037903 -3.3037892 -3.2772258 -3.2772254 -3.2565044 -3.2565040 -1.5157464 -1.5156674 -1.5096692 -1.5096531 -1.5087776 -1.5086073 -1.5056188 -1.5055034 -1.5035942 -1.5035309 -1.5022810 -1.5022135 -1.5021628 -1.5021323 -1.5014560 -1.5014090 -1.4993021 -1.4992333 -1.4968059 -1.4966916 -0.2503862 -0.2262741 -0.0800059 -0.0755446 0.1895846 0.1972288 0.4001233 0.4385989 0.4895921 0.4940900 0.4996245 0.5013947 0.5053161 0.5062751 0.5283364 0.5311297 0.5575170 0.5667238 0.7625637 0.7784072 0.8057412 0.8190351 0.8479550 0.8731833 0.9237843 0.9270725 1.0134856 1.0421515 1.1018662 1.1304203 1.2427265 1.2477709 1.2703365 1.2776157 1.4295473 1.4318710 1.5001350 1.5492041 1.5600115 1.5835707 1.5978385 1.6161681 1.6612039 1.6974671 1.7225566 1.7422060 1.7552064 1.7809748 1.8253741 1.8287005 1.8664547 1.9103659 1.9283603 1.9728227 1.9825284 1.9914685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3276.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.11111 3065 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140992 -6.5140933 -6.5140928 -6.5119949 -6.5119937 -6.5116834 -6.5116799 -6.5045867 -6.5045857 -6.5045225 -6.5045087 -5.7619086 -5.7619077 -3.3038401 -3.3038381 -3.2772212 -3.2772202 -3.2565001 -3.2564999 -1.5154162 -1.5153543 -1.5093579 -1.5093489 -1.5088356 -1.5087015 -1.5056695 -1.5055656 -1.5034986 -1.5034410 -1.5023024 -1.5022902 -1.5021851 -1.5020854 -1.5015697 -1.5015466 -1.4992680 -1.4992083 -1.4968235 -1.4967107 -0.2458304 -0.2218273 -0.0758669 -0.0714266 0.1942315 0.2017672 0.4001934 0.4366939 0.4877412 0.4923159 0.4970909 0.4990288 0.5046272 0.5060554 0.5301729 0.5327232 0.5566763 0.5683087 0.7441419 0.7668699 0.7975909 0.8106356 0.8457123 0.8682320 0.8967541 0.9011335 1.0175000 1.0462954 1.1057853 1.1341787 1.2202879 1.2266364 1.2990404 1.3119701 1.4159552 1.4475145 1.5097663 1.5299472 1.5634718 1.6095385 1.6144931 1.6290089 1.6684583 1.6779527 1.7154708 1.7284372 1.7334127 1.7759694 1.8085154 1.8090788 1.8575542 1.8919538 1.9116482 1.9803174 1.9891458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12133.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.13333 3066 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5141054 -6.5141000 -6.5140963 -6.5119933 -6.5119905 -6.5116815 -6.5116785 -6.5045857 -6.5045834 -6.5045199 -6.5045059 -5.7619052 -5.7619044 -3.3038983 -3.3038966 -3.2772151 -3.2772141 -3.2564948 -3.2564946 -1.5150991 -1.5150135 -1.5091985 -1.5091087 -1.5086679 -1.5086509 -1.5057866 -1.5056516 -1.5034101 -1.5033314 -1.5024052 -1.5023843 -1.5021328 -1.5020111 -1.5016893 -1.5016661 -1.4992369 -1.4991712 -1.4968147 -1.4967127 -0.2402807 -0.2164147 -0.0708402 -0.0664276 0.1998718 0.2072621 0.4000786 0.4342296 0.4860951 0.4904599 0.4937423 0.4960525 0.5029172 0.5053264 0.5315493 0.5336456 0.5554604 0.5693054 0.7241253 0.7486412 0.7931757 0.8100818 0.8398257 0.8547326 0.8690149 0.8866964 1.0218499 1.0509715 1.1098632 1.1378250 1.1931754 1.2011209 1.3400538 1.3509489 1.3880434 1.4412788 1.5231330 1.5315595 1.5711974 1.6028968 1.6294896 1.6495472 1.6617007 1.6898358 1.7014926 1.7077203 1.7262430 1.7711021 1.7929716 1.7949443 1.8431697 1.8701979 1.9018843 1.9887142 1.9972416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.15556 3067 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5141085 -6.5141066 -6.5141018 -6.5119942 -6.5119902 -6.5116794 -6.5116779 -6.5045850 -6.5045825 -6.5045182 -6.5045066 -5.7619013 -5.7619007 -3.3039638 -3.3039631 -3.2772085 -3.2772080 -3.2564891 -3.2564889 -1.5147045 -1.5146429 -1.5093139 -1.5091789 -1.5082742 -1.5082372 -1.5058967 -1.5057518 -1.5033223 -1.5032394 -1.5025249 -1.5025024 -1.5020459 -1.5019580 -1.5018083 -1.5018059 -1.4992140 -1.4991292 -1.4968238 -1.4967730 -0.2337498 -0.2100518 -0.0649491 -0.0605721 0.2064789 0.2136777 0.3996687 0.4311764 0.4844217 0.4867992 0.4901150 0.4923135 0.5001669 0.5040205 0.5319681 0.5336102 0.5543118 0.5693398 0.7064410 0.7304696 0.7883866 0.8110492 0.8236597 0.8349009 0.8524571 0.8812699 1.0265656 1.0561660 1.1130386 1.1394147 1.1697766 1.1798998 1.3512034 1.3819437 1.3945497 1.4178473 1.5202101 1.5467001 1.5842989 1.5904523 1.6261632 1.6575003 1.6643784 1.6837691 1.6937021 1.7159334 1.7197393 1.7688072 1.7879026 1.7918347 1.8254889 1.8474034 1.9006634 1.9912250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.17778 3068 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141198 -6.5141173 -6.5141140 -6.5141086 -6.5119925 -6.5119867 -6.5116777 -6.5116743 -6.5045820 -6.5045807 -6.5045137 -6.5045023 -5.7618971 -5.7618965 -3.3040371 -3.3040361 -3.2772010 -3.2772007 -3.2564826 -3.2564819 -1.5143210 -1.5142550 -1.5094500 -1.5093346 -1.5077595 -1.5077015 -1.5060355 -1.5058907 -1.5032499 -1.5031632 -1.5026254 -1.5026015 -1.5020376 -1.5020061 -1.5018483 -1.5017739 -1.4991596 -1.4990822 -1.4968033 -1.4967566 -0.2262546 -0.2027592 -0.0582248 -0.0538943 0.2140175 0.2209631 0.3988406 0.4274995 0.4781842 0.4818126 0.4862359 0.4886464 0.4971948 0.5023753 0.5311144 0.5324111 0.5539187 0.5683658 0.6928916 0.7161805 0.7755481 0.7970973 0.8130983 0.8226423 0.8460989 0.8782268 1.0316121 1.0618010 1.1123769 1.1336060 1.1540404 1.1695294 1.3187380 1.3826475 1.4268715 1.4290922 1.5111135 1.5483642 1.5729182 1.5927828 1.6217658 1.6566355 1.6687879 1.6763854 1.6934758 1.7116603 1.7242630 1.7668950 1.7868396 1.8033164 1.8225511 1.8386688 1.9043617 1.9944313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.20000 3069 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141326 -6.5141276 -6.5141211 -6.5141175 -6.5119927 -6.5119870 -6.5116758 -6.5116709 -6.5045805 -6.5045780 -6.5045111 -6.5045006 -5.7618926 -5.7618921 -3.3041153 -3.3041149 -3.2771937 -3.2771927 -3.2564755 -3.2564750 -1.5139267 -1.5138606 -1.5096805 -1.5095427 -1.5072013 -1.5071847 -1.5061870 -1.5060537 -1.5032201 -1.5031680 -1.5027357 -1.5026529 -1.5021732 -1.5021362 -1.5017507 -1.5016530 -1.4991239 -1.4990075 -1.4968129 -1.4967723 -0.2178170 -0.1945638 -0.0507095 -0.0464400 0.2224392 0.2290493 0.3974342 0.4230984 0.4645014 0.4748839 0.4819176 0.4853975 0.4949698 0.5010902 0.5291817 0.5300636 0.5545074 0.5667295 0.6839729 0.7070155 0.7545075 0.7706692 0.8124039 0.8218449 0.8415988 0.8755907 1.0368398 1.0675732 1.1048254 1.1203347 1.1501119 1.1703451 1.2862112 1.3515329 1.4415938 1.4641837 1.4990516 1.5415593 1.5671371 1.5838447 1.6206813 1.6445871 1.6579252 1.6805213 1.7006518 1.7123545 1.7276320 1.7676821 1.7847916 1.7951425 1.8484291 1.8679052 1.9124853 1.9985073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.22222 3070 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141425 -6.5141383 -6.5141283 -6.5141248 -6.5119918 -6.5119867 -6.5116748 -6.5116701 -6.5045790 -6.5045770 -6.5045083 -6.5044984 -5.7618880 -5.7618874 -3.3041978 -3.3041967 -3.2771862 -3.2771850 -3.2564684 -3.2564678 -1.5135315 -1.5134737 -1.5098991 -1.5097465 -1.5066705 -1.5066165 -1.5062792 -1.5061913 -1.5032690 -1.5032277 -1.5028031 -1.5026735 -1.5023269 -1.5022369 -1.5015898 -1.5015062 -1.4990670 -1.4989712 -1.4968227 -1.4968054 -0.2084657 -0.1855015 -0.0424601 -0.0382716 0.2316772 0.2378353 0.3951937 0.4177204 0.4466109 0.4627705 0.4776233 0.4812987 0.4939214 0.5006342 0.5265074 0.5268362 0.5557313 0.5648497 0.6792373 0.7026688 0.7319958 0.7457614 0.8127083 0.8218242 0.8389345 0.8731731 1.0419091 1.0725377 1.0949167 1.1076377 1.1541766 1.1748415 1.2556089 1.3198610 1.4326478 1.4777553 1.4818609 1.5312428 1.5778879 1.5857684 1.6170065 1.6299144 1.6421726 1.6768395 1.7021902 1.7147970 1.7265815 1.7727778 1.7988716 1.8052731 1.8793771 1.9083488 1.9293981 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)) : 0.010 11680.087 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.24444 3071 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141519 -6.5141445 -6.5141318 -6.5141289 -6.5119889 -6.5119856 -6.5116722 -6.5116686 -6.5045787 -6.5045756 -6.5045020 -6.5044939 -5.7618830 -5.7618828 -3.3042806 -3.3042800 -3.2771772 -3.2771771 -3.2564606 -3.2564603 -1.5130990 -1.5130614 -1.5101071 -1.5099907 -1.5066011 -1.5064092 -1.5058597 -1.5057892 -1.5033924 -1.5033339 -1.5028876 -1.5027329 -1.5023683 -1.5022995 -1.5013840 -1.5013125 -1.4990306 -1.4989037 -1.4968185 -1.4967811 -0.1982377 -0.1756182 -0.0335527 -0.0294732 0.2416296 0.2471701 0.3915421 0.4107494 0.4264384 0.4475554 0.4722455 0.4760832 0.4938935 0.5008794 0.5228677 0.5233037 0.5571129 0.5628390 0.6777436 0.7017107 0.7115722 0.7242148 0.8126364 0.8175807 0.8403813 0.8714628 1.0462080 1.0740059 1.0887417 1.1004475 1.1614253 1.1775157 1.2300478 1.2892262 1.4122935 1.4588318 1.4646847 1.5128171 1.5756451 1.5978946 1.6221446 1.6271397 1.6385342 1.6662536 1.6967419 1.7145996 1.7246665 1.7759430 1.8307370 1.8413812 1.9001823 1.9491894 1.9615312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.26667 3072 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141522 -6.5141438 -6.5141432 -6.5119881 -6.5119870 -6.5116710 -6.5116678 -6.5045798 -6.5045786 -6.5044987 -6.5044898 -5.7618783 -5.7618779 -3.3043656 -3.3043654 -3.2771697 -3.2771689 -3.2564537 -3.2564532 -1.5127000 -1.5126687 -1.5103498 -1.5102366 -1.5067527 -1.5065467 -1.5052533 -1.5052054 -1.5035222 -1.5035060 -1.5030649 -1.5029391 -1.5024001 -1.5023343 -1.5011568 -1.5010852 -1.4989838 -1.4988687 -1.4968336 -1.4967934 -0.1871818 -0.1649762 -0.0240929 -0.0201621 0.2521264 0.2568034 0.3846403 0.4008794 0.4073322 0.4317667 0.4656724 0.4697276 0.4944670 0.5014614 0.5183263 0.5194141 0.5582550 0.5605990 0.6782821 0.6948346 0.6996327 0.7100517 0.8095569 0.8114936 0.8450138 0.8711408 1.0490428 1.0713434 1.0868915 1.1013840 1.1695696 1.1699907 1.2177269 1.2607214 1.3884958 1.4337781 1.4413426 1.4881620 1.5524105 1.5784416 1.6269427 1.6363897 1.6507077 1.6661149 1.7003435 1.7191312 1.7337819 1.7802936 1.8725058 1.8812417 1.9158948 1.9813995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.28889 3073 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141799 -6.5141695 -6.5141549 -6.5141509 -6.5119869 -6.5119839 -6.5116721 -6.5116687 -6.5045831 -6.5045775 -6.5044942 -6.5044869 -5.7618736 -5.7618732 -3.3044503 -3.3044495 -3.2771616 -3.2771612 -3.2564474 -3.2564463 -1.5123719 -1.5123380 -1.5105979 -1.5104329 -1.5069721 -1.5067693 -1.5046644 -1.5046271 -1.5037426 -1.5036517 -1.5032221 -1.5031304 -1.5023672 -1.5023203 -1.5009233 -1.5008628 -1.4989544 -1.4988238 -1.4968529 -1.4967778 -0.1753648 -0.1536589 -0.0142209 -0.0104959 0.2628330 0.2663065 0.3705410 0.3878838 0.3936773 0.4176878 0.4581051 0.4623397 0.4952850 0.5020832 0.5132450 0.5149921 0.5578032 0.5591326 0.6773371 0.6844977 0.6895254 0.7097269 0.8003766 0.8088691 0.8511497 0.8725154 1.0505851 1.0684576 1.0882346 1.1064269 1.1507322 1.1774019 1.2201097 1.2365604 1.3641649 1.4081659 1.4155929 1.4618989 1.5250315 1.5516762 1.6091333 1.6253529 1.6520314 1.6915037 1.7178542 1.7362413 1.7610315 1.7866675 1.9084326 1.9180097 1.9423085 1.9968194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.31111 3074 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141860 -6.5141581 -6.5141570 -6.5119846 -6.5119806 -6.5116709 -6.5116685 -6.5045820 -6.5045786 -6.5044891 -6.5044841 -5.7618690 -5.7618686 -3.3045306 -3.3045300 -3.2771542 -3.2771535 -3.2564400 -3.2564399 -1.5120666 -1.5120160 -1.5107629 -1.5105826 -1.5070756 -1.5069518 -1.5042170 -1.5041396 -1.5038209 -1.5037265 -1.5032920 -1.5032669 -1.5022884 -1.5022444 -1.5006898 -1.5006144 -1.4988846 -1.4987747 -1.4968558 -1.4967941 -0.1628719 -0.1417778 -0.0041302 -0.0006916 0.2728757 0.2749699 0.3520369 0.3732450 0.3839566 0.4050816 0.4500184 0.4543644 0.4960530 0.5023517 0.5079946 0.5102514 0.5549981 0.5590791 0.6706677 0.6772711 0.6879049 0.7120247 0.7910665 0.8064449 0.8580620 0.8752404 1.0518323 1.0667197 1.0909650 1.1097791 1.1327771 1.1802935 1.2199529 1.2301294 1.3406443 1.3829205 1.3897011 1.4356100 1.4974103 1.5239174 1.5843759 1.6046660 1.6570294 1.7078853 1.7276420 1.7673108 1.7974886 1.8062781 1.9222603 1.9618102 1.9796781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.33333 3075 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141983 -6.5141961 -6.5141654 -6.5141640 -6.5119837 -6.5119795 -6.5116710 -6.5116683 -6.5045828 -6.5045800 -6.5044850 -6.5044808 -5.7618647 -5.7618643 -3.3046071 -3.3046066 -3.2771471 -3.2771467 -3.2564337 -3.2564336 -1.5117722 -1.5117268 -1.5109453 -1.5107723 -1.5072403 -1.5071247 -1.5041687 -1.5040846 -1.5037145 -1.5035978 -1.5032335 -1.5032124 -1.5022510 -1.5022133 -1.5004307 -1.5003768 -1.4988321 -1.4987502 -1.4968670 -1.4967781 -0.1498212 -0.1294871 0.0059139 0.0089580 0.2794479 0.2819424 0.3360751 0.3603352 0.3739636 0.3919748 0.4421688 0.4465889 0.4963986 0.5005649 0.5043023 0.5055332 0.5520066 0.5583289 0.6653389 0.6705516 0.6909980 0.7131611 0.7830606 0.8058865 0.8652462 0.8785617 1.0527464 1.0657978 1.0879951 1.1075201 1.1274804 1.1755334 1.2201371 1.2402047 1.3188093 1.3585368 1.3647461 1.4099783 1.4704850 1.4962708 1.5589259 1.5806105 1.6649271 1.7179736 1.7359613 1.7826898 1.8347044 1.8525523 1.9327153 1.9957036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.35556 3076 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142047 -6.5142028 -6.5141693 -6.5141667 -6.5119787 -6.5119779 -6.5116692 -6.5116672 -6.5045814 -6.5045796 -6.5044828 -6.5044774 -5.7618606 -5.7618603 -3.3046766 -3.3046765 -3.2771404 -3.2771401 -3.2564276 -3.2564274 -1.5114840 -1.5114394 -1.5110265 -1.5109319 -1.5073433 -1.5072760 -1.5042310 -1.5041673 -1.5038247 -1.5037052 -1.5027812 -1.5027717 -1.5021990 -1.5021580 -1.5001424 -1.5001013 -1.4987703 -1.4987027 -1.4968604 -1.4967825 -0.1363722 -0.1170003 0.0155573 0.0180719 0.2794667 0.2833660 0.3291356 0.3533644 0.3621357 0.3771540 0.4353364 0.4398097 0.4946288 0.4963661 0.5013903 0.5035499 0.5491110 0.5568364 0.6622960 0.6662665 0.6938161 0.7122087 0.7777941 0.8085446 0.8719996 0.8817861 1.0499712 1.0642716 1.0796398 1.1056506 1.1300507 1.1729311 1.2282339 1.2512417 1.2995156 1.3353197 1.3417024 1.3854620 1.4448472 1.4693308 1.5339048 1.5561144 1.6740332 1.7261076 1.7441111 1.7882422 1.8814413 1.8998745 1.9437926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.37778 3077 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142142 -6.5142098 -6.5141809 -6.5141763 -6.5119774 -6.5119766 -6.5116690 -6.5116684 -6.5045828 -6.5045801 -6.5044822 -6.5044773 -5.7618572 -5.7618567 -3.3047414 -3.3047395 -3.2771348 -3.2771342 -3.2564232 -3.2564226 -1.5113246 -1.5112024 -1.5111499 -1.5110396 -1.5074892 -1.5074230 -1.5043583 -1.5043170 -1.5039900 -1.5038459 -1.5024174 -1.5023887 -1.5021650 -1.5020848 -1.4999212 -1.4998119 -1.4987503 -1.4986944 -1.4968739 -1.4967679 -0.1227505 -0.1046247 0.0243364 0.0261901 0.2725973 0.2776752 0.3332990 0.3473960 0.3551567 0.3607418 0.4299372 0.4343744 0.4888230 0.4924875 0.4995428 0.5027957 0.5465384 0.5547164 0.6609122 0.6638917 0.6952205 0.7092900 0.7764982 0.8147267 0.8765968 0.8850496 1.0398718 1.0593203 1.0790242 1.1017897 1.1368676 1.1770865 1.2380193 1.2616844 1.2838281 1.3136109 1.3217948 1.3625245 1.4211110 1.4435086 1.5098014 1.5320428 1.6837872 1.7331007 1.7519965 1.7911165 1.9285051 1.9374419 1.9629194 1.9964105 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.40000 3078 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142182 -6.5141881 -6.5141868 -6.5119777 -6.5119750 -6.5116690 -6.5116681 -6.5045826 -6.5045810 -6.5044805 -6.5044769 -5.7618541 -5.7618538 -3.3047961 -3.3047951 -3.2771296 -3.2771292 -3.2564186 -3.2564183 -1.5113489 -1.5112843 -1.5110208 -1.5109530 -1.5076022 -1.5075512 -1.5044524 -1.5043896 -1.5041314 -1.5040549 -1.5022605 -1.5022222 -1.5019219 -1.5018808 -1.4996635 -1.4996117 -1.4987177 -1.4986635 -1.4968765 -1.4967941 -0.1092716 -0.0927915 0.0316677 0.0328683 0.2634838 0.2696553 0.3310287 0.3411716 0.3462179 0.3618067 0.4259680 0.4302419 0.4820344 0.4869227 0.4989118 0.5017746 0.5445001 0.5522198 0.6605870 0.6628050 0.6949893 0.7052182 0.7796792 0.8238689 0.8765305 0.8891764 1.0277399 1.0493802 1.0842220 1.0998563 1.1463328 1.1845834 1.2459300 1.2695817 1.2733811 1.2942923 1.3069898 1.3418605 1.4001499 1.4192969 1.4870890 1.5088883 1.6938851 1.7388698 1.7595248 1.7924801 1.9516523 1.9696449 1.9854870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.42222 3079 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142247 -6.5141924 -6.5141919 -6.5119744 -6.5119723 -6.5116687 -6.5116658 -6.5045808 -6.5045801 -6.5044777 -6.5044747 -5.7618515 -5.7618513 -3.3048411 -3.3048408 -3.2771250 -3.2771245 -3.2564148 -3.2564142 -1.5114327 -1.5113679 -1.5108521 -1.5108131 -1.5076956 -1.5076585 -1.5045082 -1.5044585 -1.5042473 -1.5041729 -1.5021894 -1.5021523 -1.5016210 -1.5015996 -1.4994513 -1.4994233 -1.4986751 -1.4986517 -1.4968282 -1.4968071 -0.0963826 -0.0821167 0.0368681 0.0379100 0.2566677 0.2629021 0.3152077 0.3243410 0.3568130 0.3709979 0.4232296 0.4272072 0.4746025 0.4803554 0.4984483 0.5006180 0.5431162 0.5496514 0.6608406 0.6624817 0.6936877 0.7009102 0.7868804 0.8350256 0.8718484 0.8926057 1.0178778 1.0369531 1.0906859 1.1015258 1.1566499 1.1916789 1.2486270 1.2681636 1.2725199 1.2797300 1.3000079 1.3247432 1.3833930 1.3974822 1.4663884 1.4871034 1.7041683 1.7429155 1.7663992 1.7926538 1.9589170 1.9757753 1.9972365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.44444 3080 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142281 -6.5141956 -6.5141949 -6.5119733 -6.5119700 -6.5116686 -6.5116659 -6.5045818 -6.5045796 -6.5044751 -6.5044739 -5.7618495 -5.7618494 -3.3048757 -3.3048756 -3.2771218 -3.2771214 -3.2564119 -3.2564112 -1.5115025 -1.5114468 -1.5107474 -1.5107088 -1.5077458 -1.5077326 -1.5045530 -1.5044745 -1.5043446 -1.5042754 -1.5021693 -1.5020770 -1.5013759 -1.5013619 -1.4993056 -1.4992951 -1.4986559 -1.4986169 -1.4968385 -1.4968153 -0.0847121 -0.0734340 0.0397976 0.0411578 0.2540254 0.2595840 0.2994324 0.3069655 0.3688159 0.3804876 0.4215280 0.4250538 0.4670612 0.4731109 0.4980431 0.4995113 0.5423972 0.5473015 0.6613204 0.6625283 0.6921852 0.6970223 0.7971278 0.8468769 0.8638079 0.8934695 1.0112158 1.0254974 1.0951816 1.1066465 1.1666916 1.1951646 1.2479781 1.2628489 1.2684119 1.2764243 1.2978683 1.3133027 1.3726828 1.3795545 1.4487633 1.4672074 1.7141678 1.7446269 1.7724483 1.7918805 1.9613646 1.9773789 1.9907223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.46667 3081 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142323 -6.5141980 -6.5141976 -6.5119734 -6.5119694 -6.5116689 -6.5116662 -6.5045821 -6.5045794 -6.5044748 -6.5044726 -5.7618481 -5.7618481 -3.3048995 -3.3048991 -3.2771197 -3.2771192 -3.2564098 -3.2564096 -1.5115597 -1.5115090 -1.5106769 -1.5106383 -1.5078065 -1.5077850 -1.5045656 -1.5045295 -1.5044170 -1.5043616 -1.5021477 -1.5020732 -1.5012073 -1.5012037 -1.4992043 -1.4992016 -1.4986302 -1.4986060 -1.4968419 -1.4968315 -0.0751051 -0.0677497 0.0411861 0.0425396 0.2559510 0.2608149 0.2849002 0.2909722 0.3794144 0.3882582 0.4207793 0.4235072 0.4607714 0.4658848 0.4977816 0.4986108 0.5422798 0.5453648 0.6617813 0.6626823 0.6911636 0.6939699 0.8093797 0.8495292 0.8623683 0.8906960 1.0073286 1.0172352 1.0971529 1.1132047 1.1755648 1.1936052 1.2464241 1.2590118 1.2673877 1.2745913 1.2952161 1.3070495 1.3677196 1.3685585 1.4362273 1.4501415 1.7233968 1.7436401 1.7772433 1.7906528 1.9622567 1.9759372 1.9892868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.48889 3082 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142344 -6.5142002 -6.5141995 -6.5119734 -6.5119719 -6.5116693 -6.5116675 -6.5045826 -6.5045810 -6.5044747 -6.5044738 -5.7618475 -5.7618475 -3.3049115 -3.3049113 -3.2771187 -3.2771184 -3.2564090 -3.2564089 -1.5115879 -1.5115656 -1.5106434 -1.5106131 -1.5078455 -1.5078194 -1.5045809 -1.5045582 -1.5044583 -1.5044245 -1.5021547 -1.5021091 -1.5011310 -1.5011224 -1.4991573 -1.4991550 -1.4986418 -1.4986032 -1.4968483 -1.4968413 -0.0685659 -0.0659888 0.0418351 0.0426697 0.2617646 0.2668385 0.2727457 0.2773177 0.3863083 0.3924259 0.4210158 0.4221831 0.4579172 0.4601827 0.4977437 0.4980175 0.5426198 0.5440039 0.6620589 0.6627882 0.6910091 0.6919633 0.8223751 0.8378117 0.8728219 0.8844321 1.0055367 1.0130881 1.0978479 1.1176873 1.1826485 1.1889815 1.2449366 1.2576801 1.2691665 1.2728952 1.2951141 1.3008275 1.3641353 1.3669020 1.4315674 1.4378716 1.7307813 1.7404639 1.7802365 1.7894497 1.9646005 1.9701440 1.9944205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12338.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.00000 3083 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140886 -6.5140723 -6.5140680 -6.5119967 -6.5119946 -6.5116857 -6.5116800 -6.5045918 -6.5045862 -6.5045245 -6.5045104 -5.7619166 -5.7619157 -3.3036984 -3.3036968 -3.2772348 -3.2772335 -3.2565122 -3.2565116 -1.5162717 -1.5161820 -1.5102571 -1.5102105 -1.5084907 -1.5082947 -1.5054801 -1.5053340 -1.5037790 -1.5036757 -1.5023804 -1.5022391 -1.5020134 -1.5020060 -1.5012135 -1.5011667 -1.4993287 -1.4992862 -1.4967674 -1.4966863 -0.2571485 -0.2329960 -0.0932745 -0.0852702 0.1864160 0.1966199 0.3999137 0.4411354 0.4973793 0.4983803 0.5004537 0.5034241 0.5065951 0.5091348 0.5211375 0.5243795 0.5564378 0.5599061 0.7664830 0.7838877 0.8475548 0.8507378 0.8790807 0.8841584 0.9870043 0.9916377 0.9982079 1.0235628 1.1163227 1.1395648 1.1694256 1.1810947 1.3222808 1.3416878 1.4070544 1.4164393 1.4520096 1.4659742 1.5277163 1.5896465 1.6321378 1.6357996 1.6660005 1.6928876 1.7035055 1.7567119 1.8346527 1.8433010 1.8727678 1.8773815 1.9090332 1.9302388 1.9414824 1.9439247 1.9676192 1.9839672 1.9886377 1.9969188 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.02222 3084 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140941 -6.5140866 -6.5140726 -6.5140654 -6.5119961 -6.5119907 -6.5116854 -6.5116797 -6.5045916 -6.5045846 -6.5045240 -6.5045096 -5.7619162 -5.7619154 -3.3037041 -3.3037020 -3.2772341 -3.2772329 -3.2565115 -3.2565110 -1.5162146 -1.5161334 -1.5101976 -1.5101589 -1.5084798 -1.5082872 -1.5054853 -1.5053438 -1.5037577 -1.5036608 -1.5023705 -1.5022319 -1.5020221 -1.5019568 -1.5012195 -1.5011660 -1.4993234 -1.4992774 -1.4967403 -1.4966792 -0.2566398 -0.2324990 -0.0928027 -0.0848053 0.1869338 0.1971240 0.3999604 0.4409774 0.4952839 0.4990783 0.5004716 0.5040998 0.5063567 0.5085822 0.5217455 0.5249732 0.5564824 0.5601967 0.7664726 0.7837560 0.8439794 0.8491487 0.8753258 0.8820955 0.9813452 0.9921195 0.9928362 1.0243217 1.1173914 1.1415450 1.1751757 1.1877130 1.3221349 1.3367721 1.4000803 1.4049259 1.4694688 1.4838414 1.5279040 1.5890119 1.6020570 1.6507718 1.6653289 1.6868154 1.7190272 1.7570496 1.8184977 1.8390059 1.8632686 1.8909155 1.8935321 1.9209466 1.9387974 1.9589542 1.9765539 1.9843186 1.9951081 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) : 0.0 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 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.04444 3085 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140887 -6.5140789 -6.5140728 -6.5119973 -6.5119944 -6.5116852 -6.5116801 -6.5045919 -6.5045859 -6.5045254 -6.5045097 -5.7619152 -5.7619144 -3.3037215 -3.3037202 -3.2772324 -3.2772312 -3.2565103 -3.2565097 -1.5161244 -1.5160322 -1.5101125 -1.5100643 -1.5085786 -1.5084034 -1.5055353 -1.5053768 -1.5037309 -1.5036347 -1.5023698 -1.5022245 -1.5020501 -1.5020210 -1.5012935 -1.5012435 -1.4993196 -1.4992750 -1.4967709 -1.4967022 -0.2551146 -0.2310090 -0.0913888 -0.0834138 0.1884843 0.1986334 0.4000842 0.4404826 0.4925973 0.4972391 0.5018811 0.5046075 0.5061888 0.5072547 0.5232652 0.5265582 0.5565409 0.5610541 0.7662771 0.7830359 0.8309683 0.8483657 0.8606239 0.8813321 0.9661068 0.9758165 0.9953255 1.0263080 1.1198327 1.1452148 1.1926481 1.2065156 1.3146033 1.3187707 1.3968210 1.4026278 1.4990008 1.5150896 1.5280067 1.5719995 1.5911899 1.6221976 1.6786272 1.6967009 1.7290926 1.7586495 1.7987229 1.8182991 1.8530399 1.8620500 1.8954704 1.9169068 1.9447236 1.9625535 1.9876832 1.9965347 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)) : 0.050 7310.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.06667 3086 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140955 -6.5140863 -6.5140819 -6.5140761 -6.5119946 -6.5119913 -6.5116822 -6.5116790 -6.5045866 -6.5045837 -6.5045244 -6.5045087 -5.7619135 -5.7619127 -3.3037500 -3.3037484 -3.2772295 -3.2772278 -3.2565077 -3.2565066 -1.5159246 -1.5158502 -1.5099023 -1.5098491 -1.5086408 -1.5084480 -1.5055467 -1.5054134 -1.5036324 -1.5035669 -1.5023546 -1.5021967 -1.5020511 -1.5020205 -1.5013579 -1.5013022 -1.4992909 -1.4992075 -1.4967600 -1.4966951 -0.2525756 -0.2285293 -0.0890362 -0.0810990 0.1910617 0.2011406 0.4002505 0.4395989 0.4899474 0.4950886 0.5019896 0.5038919 0.5060086 0.5068568 0.5252760 0.5286508 0.5564647 0.5623941 0.7650920 0.7803366 0.8142798 0.8383353 0.8492626 0.8807245 0.9444103 0.9524343 0.9985302 1.0290861 1.1226738 1.1485800 1.2196211 1.2340667 1.2904732 1.2966329 1.4075941 1.4172352 1.5104292 1.5271190 1.5457451 1.5705371 1.5874383 1.5971523 1.6775611 1.7055599 1.7259738 1.7608391 1.7887772 1.7917673 1.8309238 1.8452133 1.8770714 1.9269878 1.9460919 1.9674784 1.9847982 1.9998442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.08889 3087 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140955 -6.5140904 -6.5140879 -6.5119948 -6.5119945 -6.5116821 -6.5116787 -6.5045864 -6.5045849 -6.5045232 -6.5045089 -5.7619114 -5.7619105 -3.3037904 -3.3037888 -3.2772258 -3.2772242 -3.2565044 -3.2565033 -1.5157183 -1.5156437 -1.5096679 -1.5096465 -1.5087738 -1.5086037 -1.5056247 -1.5055065 -1.5035703 -1.5035089 -1.5023472 -1.5022144 -1.5021305 -1.5021086 -1.5014668 -1.5014195 -1.4992736 -1.4991930 -1.4967792 -1.4967134 -0.2490275 -0.2250656 -0.0857543 -0.0778696 0.1946545 0.2046298 0.4003933 0.4382521 0.4874960 0.4929555 0.5003063 0.5022676 0.5057791 0.5073573 0.5274851 0.5307448 0.5560632 0.5639938 0.7594661 0.7735786 0.8004822 0.8180126 0.8481159 0.8788573 0.9197189 0.9251525 1.0020804 1.0324377 1.1254999 1.1514783 1.2457901 1.2545518 1.2722806 1.2815483 1.4269605 1.4294349 1.4979792 1.5304342 1.5511617 1.5826187 1.5977965 1.6007928 1.6711267 1.6948348 1.7214429 1.7563212 1.7663877 1.7874863 1.8067506 1.8273989 1.8714285 1.9225566 1.9449844 1.9711769 1.9849456 1.9959491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.11111 3088 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140982 -6.5140928 -6.5140921 -6.5119943 -6.5119909 -6.5116807 -6.5116748 -6.5045839 -6.5045828 -6.5045216 -6.5045058 -5.7619085 -5.7619076 -3.3038397 -3.3038382 -3.2772210 -3.2772185 -3.2564998 -3.2564991 -1.5153903 -1.5153211 -1.5093460 -1.5093088 -1.5088299 -1.5086948 -1.5056569 -1.5055617 -1.5034764 -1.5034018 -1.5023071 -1.5022821 -1.5021597 -1.5020676 -1.5015759 -1.5015300 -1.4992392 -1.4991620 -1.4967741 -1.4966986 -0.2444772 -0.2206263 -0.0815530 -0.0737377 0.1992467 0.2090809 0.4004316 0.4363731 0.4853547 0.4908954 0.4977256 0.4999013 0.5055930 0.5073033 0.5296108 0.5324457 0.5551977 0.5655007 0.7441526 0.7640189 0.7893206 0.8070001 0.8461366 0.8720130 0.8943397 0.9002361 1.0059863 1.0363370 1.1278339 1.1535157 1.2282888 1.2368412 1.2995217 1.3124467 1.4161355 1.4439803 1.5052691 1.5222202 1.5453854 1.5883731 1.6153425 1.6274994 1.6596794 1.6870701 1.7100656 1.7420369 1.7498322 1.7811358 1.7911612 1.8129419 1.8701220 1.9110337 1.9310729 1.9777117 1.9928798 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)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.13333 3089 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5141021 -6.5141000 -6.5140961 -6.5119948 -6.5119897 -6.5116792 -6.5116727 -6.5045827 -6.5045814 -6.5045186 -6.5045042 -5.7619051 -5.7619044 -3.3038976 -3.3038969 -3.2772145 -3.2772132 -3.2564943 -3.2564940 -1.5150575 -1.5149772 -1.5091861 -1.5091084 -1.5086683 -1.5086565 -1.5057671 -1.5056445 -1.5033900 -1.5033067 -1.5023854 -1.5023762 -1.5021209 -1.5020145 -1.5016884 -1.5016541 -1.4992204 -1.4991161 -1.4967712 -1.4967016 -0.2389343 -0.2152231 -0.0764487 -0.0687209 0.2048150 0.2144631 0.4002665 0.4339060 0.4834929 0.4886275 0.4945583 0.4969862 0.5044903 0.5065714 0.5312531 0.5334339 0.5539135 0.5664737 0.7248155 0.7481552 0.7827322 0.8049091 0.8391922 0.8556783 0.8674506 0.8902213 1.0103277 1.0408027 1.1284362 1.1530124 1.2047592 1.2152717 1.3401063 1.3504989 1.3891538 1.4395410 1.5103274 1.5263651 1.5596714 1.5875483 1.6143240 1.6423285 1.6566513 1.6869529 1.6979835 1.7254974 1.7409279 1.7769869 1.7826474 1.8062911 1.8644665 1.8944982 1.9141380 1.9895425 1.9962706 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)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.15556 3090 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5141092 -6.5141064 -6.5141005 -6.5119924 -6.5119883 -6.5116779 -6.5116706 -6.5045803 -6.5045797 -6.5045172 -6.5045023 -5.7619012 -5.7619006 -3.3039639 -3.3039627 -3.2772078 -3.2772070 -3.2564884 -3.2564877 -1.5147068 -1.5146065 -1.5092900 -1.5091598 -1.5082731 -1.5082276 -1.5059014 -1.5057400 -1.5032955 -1.5032246 -1.5024923 -1.5024792 -1.5020469 -1.5019362 -1.5018051 -1.5017638 -1.4991721 -1.4990744 -1.4967899 -1.4967048 -0.2324117 -0.2088717 -0.0704630 -0.0628435 0.2113287 0.2207339 0.3997845 0.4308169 0.4816784 0.4850206 0.4910698 0.4933477 0.5021161 0.5051356 0.5318944 0.5334413 0.5526882 0.5665527 0.7071708 0.7304690 0.7785432 0.8042239 0.8209023 0.8339852 0.8543256 0.8867832 1.0151766 1.0458520 1.1246461 1.1466077 1.1876668 1.2015882 1.3511824 1.3812880 1.3942918 1.4176174 1.5058544 1.5389543 1.5781078 1.5838487 1.6045994 1.6406110 1.6578726 1.6813291 1.6891469 1.7116931 1.7417190 1.7823598 1.7951247 1.8047086 1.8494935 1.8736183 1.9065911 1.9930804 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)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.17778 3091 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141195 -6.5141163 -6.5141129 -6.5141082 -6.5119916 -6.5119857 -6.5116758 -6.5116699 -6.5045788 -6.5045769 -6.5045144 -6.5045010 -5.7618970 -5.7618965 -3.3040364 -3.3040361 -3.2772008 -3.2771997 -3.2564817 -3.2564814 -1.5143083 -1.5142295 -1.5094330 -1.5093240 -1.5077575 -1.5076985 -1.5060206 -1.5058923 -1.5032300 -1.5031425 -1.5026232 -1.5025767 -1.5020211 -1.5019975 -1.5018380 -1.5017555 -1.4991315 -1.4990197 -1.4967820 -1.4967461 -0.2249264 -0.2015930 -0.0636261 -0.0561380 0.2187449 0.2278360 0.3988559 0.4270696 0.4776328 0.4791335 0.4874637 0.4890874 0.4990434 0.5031028 0.5311741 0.5322843 0.5522543 0.5656955 0.6934590 0.7160280 0.7690130 0.7922003 0.8074429 0.8175116 0.8506431 0.8843771 1.0205745 1.0514830 1.1142736 1.1333502 1.1802275 1.1980432 1.3193950 1.3820564 1.4223381 1.4281708 1.5030210 1.5374012 1.5707461 1.5853544 1.6040943 1.6336850 1.6622062 1.6665013 1.6928021 1.7013181 1.7434381 1.7945649 1.8100969 1.8219712 1.8359601 1.8549005 1.9083541 1.9963354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.20000 3092 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141333 -6.5141270 -6.5141203 -6.5141176 -6.5119912 -6.5119876 -6.5116756 -6.5116706 -6.5045789 -6.5045766 -6.5045120 -6.5045015 -5.7618926 -5.7618921 -3.3041155 -3.3041147 -3.2771939 -3.2771925 -3.2564754 -3.2564750 -1.5139225 -1.5138600 -1.5096761 -1.5095238 -1.5072104 -1.5071891 -1.5061838 -1.5060604 -1.5032203 -1.5031523 -1.5027313 -1.5026537 -1.5021960 -1.5021268 -1.5017533 -1.5016657 -1.4990902 -1.4989933 -1.4968077 -1.4967808 -0.2165007 -0.1934142 -0.0559780 -0.0486494 0.2270057 0.2356855 0.3973206 0.4225699 0.4650596 0.4735126 0.4827672 0.4854760 0.4961822 0.5012416 0.5292853 0.5299801 0.5528452 0.5642451 0.6842842 0.7064253 0.7507479 0.7681967 0.8033503 0.8145258 0.8485607 0.8817790 1.0265357 1.0576084 1.1000030 1.1174664 1.1808661 1.2002004 1.2874495 1.3514151 1.4296325 1.4579579 1.5055556 1.5329196 1.5639631 1.5746885 1.6007069 1.6245489 1.6419871 1.6707340 1.7065682 1.7112007 1.7474593 1.7925859 1.8094316 1.8210937 1.8535188 1.8764596 1.9163237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.22222 3093 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141385 -6.5141261 -6.5141242 -6.5119896 -6.5119866 -6.5116750 -6.5116706 -6.5045799 -6.5045760 -6.5045072 -6.5044988 -5.7618880 -5.7618875 -3.3041974 -3.3041967 -3.2771857 -3.2771851 -3.2564686 -3.2564680 -1.5135216 -1.5134642 -1.5098924 -1.5097163 -1.5066682 -1.5065979 -1.5062629 -1.5061826 -1.5032720 -1.5032147 -1.5028272 -1.5027019 -1.5023475 -1.5022657 -1.5015846 -1.5015119 -1.4990546 -1.4989499 -1.4968168 -1.4968042 -0.2071634 -0.1843710 -0.0475720 -0.0404378 0.2360260 0.2441625 0.3949347 0.4170831 0.4479503 0.4627163 0.4780073 0.4815015 0.4942127 0.5003742 0.5265248 0.5268626 0.5540835 0.5626060 0.6792082 0.7013172 0.7298352 0.7448141 0.8030124 0.8136781 0.8475142 0.8788546 1.0330270 1.0639124 1.0862346 1.1027831 1.1857792 1.2031191 1.2585410 1.3199920 1.4163001 1.4614026 1.4973866 1.5401466 1.5575115 1.5740446 1.5960470 1.6192040 1.6267631 1.6673275 1.7177832 1.7264584 1.7521684 1.7959077 1.8085193 1.8172907 1.8831794 1.9167928 1.9343575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.24444 3094 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141555 -6.5141460 -6.5141368 -6.5141328 -6.5119888 -6.5119856 -6.5116729 -6.5116674 -6.5045780 -6.5045744 -6.5045029 -6.5044947 -5.7618831 -5.7618827 -3.3042813 -3.3042807 -3.2771775 -3.2771769 -3.2564610 -3.2564603 -1.5131140 -1.5130623 -1.5101013 -1.5100109 -1.5066568 -1.5064373 -1.5058855 -1.5058162 -1.5034110 -1.5033366 -1.5029136 -1.5027460 -1.5024142 -1.5023044 -1.5013884 -1.5013073 -1.4990029 -1.4988929 -1.4968257 -1.4967730 -0.1969519 -0.1745102 -0.0384812 -0.0315850 0.2456716 0.2530784 0.3912016 0.4100184 0.4284150 0.4480229 0.4725686 0.4764038 0.4935203 0.5003841 0.5226880 0.5234230 0.5554773 0.5609168 0.6771558 0.6986644 0.7110186 0.7254640 0.8038120 0.8109171 0.8480049 0.8760455 1.0399394 1.0678856 1.0775534 1.0910967 1.1925853 1.1986983 1.2398406 1.2896760 1.3949223 1.4435825 1.4770366 1.5248206 1.5481999 1.5739242 1.5973120 1.6272100 1.6430751 1.6669956 1.7091850 1.7262146 1.7530494 1.8055740 1.8290365 1.8398689 1.9024086 1.9564955 1.9672835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.26667 3095 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141599 -6.5141550 -6.5141432 -6.5141404 -6.5119886 -6.5119839 -6.5116720 -6.5116678 -6.5045794 -6.5045738 -6.5045011 -6.5044935 -5.7618782 -5.7618780 -3.3043658 -3.3043653 -3.2771696 -3.2771691 -3.2564542 -3.2564538 -1.5127097 -1.5126525 -1.5103493 -1.5102042 -1.5067584 -1.5065769 -1.5052349 -1.5052135 -1.5035834 -1.5035374 -1.5030272 -1.5028860 -1.5024148 -1.5023320 -1.5011644 -1.5010784 -1.4989753 -1.4988555 -1.4968476 -1.4967913 -0.1859157 -0.1638943 -0.0288046 -0.0222031 0.2557092 0.2621245 0.3847163 0.4000847 0.4097828 0.4320252 0.4660507 0.4701000 0.4937610 0.5008351 0.5180750 0.5194044 0.5566171 0.5591570 0.6764280 0.6929164 0.6976251 0.7145008 0.8039632 0.8058835 0.8501251 0.8742400 1.0469861 1.0632796 1.0797122 1.0841760 1.1793815 1.1996220 1.2384542 1.2622063 1.3712654 1.4193109 1.4528299 1.4985046 1.5267348 1.5553080 1.6012654 1.6525658 1.6662347 1.6712781 1.7048308 1.7159129 1.7592579 1.8097149 1.8670723 1.8781492 1.9161936 1.9860880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7008.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.28889 3096 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141780 -6.5141692 -6.5141536 -6.5141502 -6.5119869 -6.5119837 -6.5116713 -6.5116689 -6.5045815 -6.5045766 -6.5044958 -6.5044884 -5.7618736 -5.7618732 -3.3044499 -3.3044492 -3.2771619 -3.2771614 -3.2564470 -3.2564467 -1.5123756 -1.5123424 -1.5105733 -1.5104125 -1.5069428 -1.5067771 -1.5046819 -1.5046305 -1.5037381 -1.5036782 -1.5031614 -1.5030709 -1.5023794 -1.5022998 -1.5009300 -1.5008757 -1.4989243 -1.4988368 -1.4968577 -1.4967818 -0.1741218 -0.1526076 -0.0186777 -0.0124455 0.2656635 0.2707757 0.3722167 0.3878278 0.3953162 0.4170825 0.4585959 0.4627695 0.4944187 0.5013588 0.5129547 0.5148180 0.5564678 0.5580720 0.6737553 0.6833373 0.6911519 0.7131923 0.7980221 0.8041828 0.8534433 0.8743091 1.0531894 1.0592950 1.0769962 1.0885917 1.1551511 1.2027755 1.2383702 1.2483182 1.3476336 1.3934239 1.4278353 1.4711170 1.5012253 1.5300809 1.6065681 1.6444384 1.6663231 1.6772553 1.7270888 1.7357034 1.7744455 1.8126319 1.9075691 1.9135618 1.9371451 1.9995338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.31111 3097 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141869 -6.5141860 -6.5141579 -6.5141571 -6.5119844 -6.5119798 -6.5116691 -6.5116689 -6.5045796 -6.5045778 -6.5044914 -6.5044848 -5.7618690 -5.7618686 -3.3045307 -3.3045299 -3.2771543 -3.2771539 -3.2564403 -3.2564399 -1.5120607 -1.5120225 -1.5107411 -1.5105647 -1.5070738 -1.5069629 -1.5042423 -1.5041538 -1.5038134 -1.5037173 -1.5032755 -1.5032512 -1.5023131 -1.5022307 -1.5006699 -1.5006254 -1.4988644 -1.4987752 -1.4968376 -1.4967990 -0.1616569 -0.1407627 -0.0082838 -0.0025213 0.2743296 0.2781984 0.3554818 0.3756489 0.3836409 0.4034730 0.4506704 0.4548652 0.4950717 0.5014661 0.5078655 0.5099699 0.5544508 0.5580905 0.6685358 0.6751410 0.6913140 0.7148736 0.7900839 0.8034630 0.8576183 0.8764001 1.0547383 1.0613005 1.0749334 1.0940170 1.1333924 1.1934101 1.2346168 1.2563722 1.3253765 1.3675521 1.4033576 1.4439947 1.4754538 1.5034604 1.6086110 1.6230221 1.6493280 1.6841167 1.7491489 1.7738474 1.8063465 1.8179267 1.9247970 1.9547742 1.9724342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.33333 3098 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141966 -6.5141713 -6.5141684 -6.5119831 -6.5119794 -6.5116694 -6.5116686 -6.5045807 -6.5045785 -6.5044893 -6.5044831 -5.7618647 -5.7618643 -3.3046076 -3.3046067 -3.2771472 -3.2771468 -3.2564341 -3.2564337 -1.5117829 -1.5117357 -1.5109243 -1.5107655 -1.5072362 -1.5071326 -1.5041998 -1.5041061 -1.5037513 -1.5036452 -1.5032745 -1.5032536 -1.5022822 -1.5022122 -1.5004130 -1.5003686 -1.4988182 -1.4987335 -1.4968647 -1.4968143 -0.1486399 -0.1285143 0.0021239 0.0072851 0.2787269 0.2832210 0.3417118 0.3651161 0.3723710 0.3896088 0.4430267 0.4471725 0.4951816 0.4996715 0.5043846 0.5053752 0.5521030 0.5576502 0.6642688 0.6692295 0.6941127 0.7159305 0.7828034 0.8039495 0.8624084 0.8797961 1.0539764 1.0645892 1.0734979 1.0952103 1.1203441 1.1782785 1.2402618 1.2658639 1.3058199 1.3425583 1.3801876 1.4178194 1.4507163 1.4769042 1.5916996 1.6084882 1.6394653 1.6919468 1.7597817 1.8003992 1.8352536 1.8542874 1.9355862 1.9869541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 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)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.35556 3099 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142046 -6.5141717 -6.5141691 -6.5119793 -6.5119778 -6.5116692 -6.5116680 -6.5045807 -6.5045777 -6.5044859 -6.5044800 -5.7618607 -5.7618603 -3.3046777 -3.3046765 -3.2771406 -3.2771402 -3.2564281 -3.2564278 -1.5115299 -1.5114494 -1.5109994 -1.5109120 -1.5073608 -1.5072997 -1.5042468 -1.5041890 -1.5038481 -1.5037712 -1.5027944 -1.5027740 -1.5022159 -1.5021443 -1.5001532 -1.5000943 -1.4987562 -1.4986936 -1.4968658 -1.4968187 -0.1352322 -0.1160785 0.0122054 0.0166010 0.2761433 0.2828932 0.3367244 0.3583401 0.3614789 0.3744234 0.4363766 0.4404475 0.4932560 0.4958009 0.5014958 0.5035794 0.5497282 0.5565583 0.6618127 0.6655945 0.6968366 0.7150879 0.7777445 0.8071105 0.8672865 0.8835443 1.0494577 1.0653745 1.0719592 1.0912805 1.1197085 1.1684290 1.2467010 1.2732505 1.2915605 1.3192508 1.3590496 1.3933544 1.4280214 1.4512491 1.5670645 1.5877760 1.6439938 1.7001739 1.7669682 1.8023581 1.8795583 1.9004197 1.9466543 1.9962369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3169.643 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.37778 3100 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142124 -6.5142082 -6.5141758 -6.5141741 -6.5119769 -6.5119760 -6.5116680 -6.5116668 -6.5045798 -6.5045765 -6.5044809 -6.5044758 -5.7618571 -5.7618567 -3.3047400 -3.3047396 -3.2771345 -3.2771340 -3.2564223 -3.2564219 -1.5113713 -1.5112415 -1.5111004 -1.5109617 -1.5074756 -1.5074328 -1.5043380 -1.5042667 -1.5039752 -1.5038508 -1.5023896 -1.5023855 -1.5021033 -1.5020608 -1.4998992 -1.4998245 -1.4986982 -1.4986438 -1.4968540 -1.4968018 -0.1216608 -0.1037613 0.0215170 0.0249651 0.2679865 0.2765268 0.3406764 0.3443289 0.3575672 0.3636044 0.4310851 0.4350328 0.4882742 0.4916204 0.4998272 0.5028311 0.5475134 0.5548740 0.6607841 0.6636952 0.6981797 0.7122864 0.7763442 0.8134992 0.8711392 0.8869815 1.0383825 1.0616658 1.0746958 1.0867182 1.1260351 1.1665378 1.2494501 1.2721297 1.2881361 1.2995464 1.3405454 1.3718532 1.4085363 1.4272837 1.5423928 1.5642634 1.6531870 1.7084597 1.7724720 1.7985779 1.9252630 1.9387363 1.9642936 1.9977820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.40000 3101 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142174 -6.5141868 -6.5141852 -6.5119761 -6.5119740 -6.5116677 -6.5116664 -6.5045787 -6.5045768 -6.5044799 -6.5044754 -5.7618540 -5.7618537 -3.3047955 -3.3047946 -3.2771293 -3.2771289 -3.2564177 -3.2564172 -1.5113725 -1.5112866 -1.5109975 -1.5108911 -1.5076094 -1.5075551 -1.5044191 -1.5043446 -1.5041249 -1.5040546 -1.5022590 -1.5021933 -1.5018817 -1.5018539 -1.4996555 -1.4995998 -1.4986604 -1.4986121 -1.4968779 -1.4967882 -0.1082445 -0.0919953 0.0295164 0.0318866 0.2586464 0.2680921 0.3277897 0.3380669 0.3527511 0.3703763 0.4271455 0.4308736 0.4820959 0.4863272 0.4991576 0.5018815 0.5456571 0.5527741 0.6606681 0.6629620 0.6977742 0.7082326 0.7793335 0.8226888 0.8722470 0.8899601 1.0260407 1.0518573 1.0806578 1.0846638 1.1359895 1.1697730 1.2475071 1.2645579 1.2813547 1.2934808 1.3245162 1.3553415 1.3939386 1.4067058 1.5186175 1.5406983 1.6638907 1.7163447 1.7764410 1.7926623 1.9542429 1.9649794 1.9883076 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8356.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.42222 3102 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142262 -6.5141926 -6.5141918 -6.5119757 -6.5119725 -6.5116700 -6.5116678 -6.5045813 -6.5045777 -6.5044796 -6.5044756 -5.7618515 -5.7618514 -3.3048413 -3.3048410 -3.2771252 -3.2771248 -3.2564146 -3.2564144 -1.5114711 -1.5113795 -1.5108657 -1.5107763 -1.5077230 -1.5076925 -1.5045273 -1.5044866 -1.5042657 -1.5041958 -1.5021992 -1.5021323 -1.5015988 -1.5015859 -1.4994690 -1.4994316 -1.4986557 -1.4986393 -1.4968752 -1.4968113 -0.0954321 -0.0813925 0.0356140 0.0370274 0.2515798 0.2611047 0.3110843 0.3208853 0.3636340 0.3796547 0.4243845 0.4277907 0.4752124 0.4801690 0.4986836 0.5007636 0.5443117 0.5505153 0.6610518 0.6629067 0.6962143 0.7037956 0.7863469 0.8337911 0.8692274 0.8921975 1.0159753 1.0393653 1.0824168 1.0899516 1.1478905 1.1742572 1.2444583 1.2536320 1.2727881 1.2905809 1.3105318 1.3437882 1.3847431 1.3943888 1.4962847 1.5179643 1.6753873 1.7229237 1.7780849 1.7864670 1.9639855 1.9774086 1.9968310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.44444 3103 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142291 -6.5141958 -6.5141953 -6.5119750 -6.5119702 -6.5116696 -6.5116663 -6.5045810 -6.5045776 -6.5044778 -6.5044742 -5.7618495 -5.7618494 -3.3048760 -3.3048757 -3.2771219 -3.2771214 -3.2564116 -3.2564116 -1.5115319 -1.5114652 -1.5107585 -1.5106651 -1.5077914 -1.5077480 -1.5045751 -1.5045347 -1.5043583 -1.5042922 -1.5021696 -1.5020724 -1.5013601 -1.5013562 -1.4993173 -1.4992872 -1.4986222 -1.4986108 -1.4968732 -1.4968250 -0.0838522 -0.0727758 0.0393200 0.0404698 0.2484874 0.2576556 0.2948485 0.3038041 0.3751963 0.3892271 0.4226232 0.4255932 0.4681039 0.4733925 0.4982673 0.4996839 0.5435431 0.5483877 0.6616071 0.6631762 0.6944678 0.6996912 0.7963708 0.8455077 0.8624271 0.8926095 1.0089463 1.0281641 1.0813846 1.0985510 1.1604413 1.1772170 1.2379517 1.2495296 1.2660246 1.2816086 1.2999554 1.3318585 1.3814406 1.3943196 1.4762791 1.4966270 1.6872057 1.7269282 1.7757882 1.7834073 1.9706997 1.9775190 1.9973771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.46667 3104 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142334 -6.5142321 -6.5141981 -6.5141978 -6.5119736 -6.5119698 -6.5116687 -6.5116662 -6.5045807 -6.5045780 -6.5044767 -6.5044740 -5.7618481 -5.7618481 -3.3048994 -3.3048993 -3.2771198 -3.2771193 -3.2564099 -3.2564097 -1.5115817 -1.5115126 -1.5106739 -1.5106025 -1.5078185 -1.5077941 -1.5045896 -1.5045579 -1.5044281 -1.5043845 -1.5021618 -1.5020593 -1.5012028 -1.5011879 -1.4992009 -1.4991857 -1.4986252 -1.4985913 -1.4968508 -1.4968328 -0.0743439 -0.0671326 0.0410042 0.0423409 0.2498386 0.2587585 0.2800843 0.2881723 0.3853631 0.3972751 0.4217622 0.4240720 0.4619896 0.4666107 0.4979859 0.4987986 0.5433137 0.5466265 0.6621007 0.6635030 0.6932803 0.6964089 0.8081994 0.8491055 0.8606643 0.8900722 1.0045387 1.0204141 1.0800846 1.1064142 1.1717209 1.1777043 1.2316057 1.2489978 1.2611099 1.2742919 1.2925140 1.3172618 1.3863143 1.3996103 1.4606626 1.4774947 1.6988371 1.7266543 1.7724000 1.7825170 1.9746381 1.9761415 1.9990228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.48889 3105 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142351 -6.5142342 -6.5141999 -6.5141994 -6.5119730 -6.5119717 -6.5116675 -6.5116668 -6.5045794 -6.5045784 -6.5044765 -6.5044738 -5.7618475 -5.7618475 -3.3049114 -3.3049113 -3.2771184 -3.2771180 -3.2564089 -3.2564085 -1.5116066 -1.5115604 -1.5106195 -1.5105753 -1.5078531 -1.5078276 -1.5045984 -1.5045860 -1.5044591 -1.5044289 -1.5021530 -1.5020879 -1.5011208 -1.5011061 -1.4991520 -1.4991222 -1.4986115 -1.4985840 -1.4968438 -1.4968362 -0.0678986 -0.0653633 0.0416192 0.0429458 0.2547446 0.2643731 0.2684128 0.2750365 0.3917969 0.4019150 0.4217858 0.4229384 0.4589423 0.4613351 0.4979378 0.4982183 0.5434512 0.5454855 0.6623829 0.6637140 0.6930395 0.6942645 0.8198086 0.8391699 0.8697370 0.8850666 1.0023437 1.0166907 1.0791788 1.1113834 1.1749727 1.1809212 1.2289762 1.2462049 1.2572727 1.2750154 1.2908683 1.3036141 1.3947413 1.4019239 1.4541390 1.4626599 1.7087809 1.7222004 1.7711220 1.7818472 1.9752049 1.9761367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.00000 3106 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140887 -6.5140733 -6.5140678 -6.5119994 -6.5119965 -6.5116854 -6.5116811 -6.5045905 -6.5045901 -6.5045276 -6.5045123 -5.7619166 -5.7619158 -3.3036983 -3.3036968 -3.2772348 -3.2772336 -3.2565125 -3.2565120 -1.5162634 -1.5161771 -1.5102568 -1.5102279 -1.5085015 -1.5083126 -1.5054825 -1.5053510 -1.5037588 -1.5036935 -1.5024342 -1.5022967 -1.5020077 -1.5019894 -1.5012394 -1.5012295 -1.4993347 -1.4992529 -1.4968331 -1.4967127 -0.2548846 -0.2309969 -0.1011557 -0.0901082 0.1952173 0.2079639 0.4002996 0.4403189 0.4970594 0.4976753 0.4990664 0.5038373 0.5080380 0.5104895 0.5176689 0.5229736 0.5538088 0.5568922 0.7550807 0.7730877 0.8474881 0.8531871 0.8804061 0.8863180 0.9812995 0.9846662 0.9945589 1.0197426 1.1412228 1.1519443 1.1822090 1.1886736 1.3196381 1.3366710 1.4145204 1.4246542 1.4625743 1.4776324 1.4956209 1.5563874 1.6331070 1.6355452 1.6702339 1.6917631 1.7278443 1.7870206 1.8208919 1.8461885 1.8599794 1.8654025 1.9061558 1.9217033 1.9285959 1.9308378 1.9527888 1.9803598 1.9889770 1.9910891 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) : 0.0 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 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.02222 3107 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140877 -6.5140744 -6.5140668 -6.5119992 -6.5119962 -6.5116848 -6.5116801 -6.5045902 -6.5045894 -6.5045257 -6.5045117 -5.7619162 -5.7619154 -3.3037036 -3.3037026 -3.2772341 -3.2772330 -3.2565119 -3.2565113 -1.5162070 -1.5161295 -1.5102334 -1.5101707 -1.5085230 -1.5083303 -1.5054972 -1.5053493 -1.5037370 -1.5036715 -1.5024269 -1.5022908 -1.5019696 -1.5019652 -1.5012580 -1.5012249 -1.4993288 -1.4992437 -1.4968105 -1.4967141 -0.2543769 -0.2305012 -0.1006761 -0.0896394 0.1957255 0.2084554 0.4003446 0.4401763 0.4942699 0.4979836 0.5001612 0.5046007 0.5076372 0.5095920 0.5186761 0.5236781 0.5539196 0.5570764 0.7551363 0.7730717 0.8441440 0.8511403 0.8771375 0.8838744 0.9752484 0.9859203 0.9884605 1.0204751 1.1435812 1.1569987 1.1859495 1.1931042 1.3210703 1.3346146 1.4050692 1.4119935 1.4792306 1.4943277 1.4963769 1.5566395 1.6023354 1.6522172 1.6648480 1.6985070 1.7313318 1.7851383 1.8092622 1.8354708 1.8580628 1.8787698 1.8877918 1.9153368 1.9307754 1.9460900 1.9632104 1.9807919 1.9863652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7464.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.04444 3108 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140873 -6.5140795 -6.5140731 -6.5119989 -6.5119936 -6.5116852 -6.5116800 -6.5045902 -6.5045875 -6.5045260 -6.5045120 -5.7619152 -5.7619145 -3.3037215 -3.3037202 -3.2772323 -3.2772312 -3.2565105 -3.2565098 -1.5161202 -1.5160309 -1.5101200 -1.5100798 -1.5085692 -1.5083871 -1.5055379 -1.5053850 -1.5037135 -1.5036376 -1.5024100 -1.5022800 -1.5020232 -1.5019894 -1.5013114 -1.5012630 -1.4993209 -1.4992302 -1.4967867 -1.4967385 -0.2528547 -0.2290154 -0.0992387 -0.0882344 0.1972481 0.2099270 0.4004608 0.4397207 0.4910751 0.4958301 0.5023696 0.5054152 0.5069680 0.5078066 0.5208667 0.5255066 0.5541399 0.5576580 0.7552179 0.7728375 0.8309662 0.8493836 0.8630878 0.8830224 0.9595942 0.9719487 0.9883403 1.0223330 1.1479882 1.1669560 1.1980879 1.2091007 1.3188589 1.3230178 1.3985626 1.4022437 1.4956948 1.5083572 1.5230980 1.5573028 1.5762249 1.6231692 1.6849647 1.7023698 1.7338481 1.7788608 1.7966628 1.8145499 1.8481803 1.8644529 1.8892866 1.9109433 1.9396873 1.9611726 1.9771316 1.9874482 1.9922799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7433.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.06667 3109 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140894 -6.5140808 -6.5140775 -6.5119972 -6.5119962 -6.5116835 -6.5116797 -6.5045894 -6.5045877 -6.5045261 -6.5045105 -5.7619136 -5.7619128 -3.3037502 -3.3037486 -3.2772295 -3.2772281 -3.2565081 -3.2565071 -1.5159373 -1.5158706 -1.5099116 -1.5098601 -1.5086214 -1.5084803 -1.5055550 -1.5054310 -1.5036526 -1.5035938 -1.5024106 -1.5022624 -1.5020660 -1.5020487 -1.5013899 -1.5013368 -1.4992949 -1.4992183 -1.4967915 -1.4967506 -0.2503207 -0.2265427 -0.0968475 -0.0858986 0.1997769 0.2123691 0.4006089 0.4388920 0.4879635 0.4934464 0.5030779 0.5045872 0.5059409 0.5079892 0.5234597 0.5278553 0.5542248 0.5586765 0.7549458 0.7715574 0.8123650 0.8381330 0.8525663 0.8825992 0.9376628 0.9485109 0.9912763 1.0248394 1.1515304 1.1733108 1.2220972 1.2355168 1.2985039 1.3063330 1.4042257 1.4140663 1.4969371 1.5139409 1.5480440 1.5579516 1.5790067 1.5967236 1.6793910 1.7082901 1.7295021 1.7696439 1.7873134 1.7976638 1.8261819 1.8557295 1.8768171 1.9285902 1.9436564 1.9682252 1.9849290 1.9946349 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)) : 0.150 3249.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.08889 3110 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140892 -6.5140852 -6.5140818 -6.5119954 -6.5119917 -6.5116826 -6.5116762 -6.5045872 -6.5045849 -6.5045237 -6.5045084 -5.7619113 -5.7619105 -3.3037893 -3.3037886 -3.2772256 -3.2772236 -3.2565047 -3.2565034 -1.5156952 -1.5155781 -1.5096384 -1.5095700 -1.5087407 -1.5085296 -1.5055626 -1.5055043 -1.5035761 -1.5035010 -1.5023895 -1.5022007 -1.5020786 -1.5020702 -1.5014730 -1.5014109 -1.4992679 -1.4991907 -1.4967769 -1.4967287 -0.2467795 -0.2230890 -0.0935091 -0.0826387 0.2032995 0.2157651 0.4007222 0.4376001 0.4851239 0.4911068 0.5010663 0.5027811 0.5063580 0.5088276 0.5261507 0.5301614 0.5539200 0.5600185 0.7528181 0.7668628 0.7948182 0.8161004 0.8513235 0.8806041 0.9134700 0.9212251 0.9945043 1.0277755 1.1535804 1.1759857 1.2503335 1.2624077 1.2776013 1.2899736 1.4217200 1.4262546 1.4920934 1.5081180 1.5474552 1.5588297 1.5969107 1.6047122 1.6622559 1.7012716 1.7243946 1.7601071 1.7730269 1.7848177 1.8090273 1.8462971 1.8760089 1.9337525 1.9506190 1.9738911 1.9887745 1.9938884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.11111 3111 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140991 -6.5140971 -6.5140925 -6.5140914 -6.5119955 -6.5119927 -6.5116806 -6.5116735 -6.5045857 -6.5045843 -6.5045209 -6.5045068 -5.7619084 -5.7619076 -3.3038393 -3.3038379 -3.2772200 -3.2772185 -3.2564998 -3.2564992 -1.5153821 -1.5153003 -1.5093426 -1.5093080 -1.5088260 -1.5086932 -1.5056543 -1.5055423 -1.5034897 -1.5034206 -1.5023687 -1.5022810 -1.5021285 -1.5020684 -1.5015946 -1.5015475 -1.4992375 -1.4991535 -1.4967777 -1.4967245 -0.2422386 -0.2186627 -0.0892351 -0.0784668 0.2077964 0.2200887 0.4007092 0.4357494 0.4826679 0.4888652 0.4982270 0.5003000 0.5069020 0.5090801 0.5286787 0.5319996 0.5530596 0.5613545 0.7432478 0.7584032 0.7822137 0.7991480 0.8494713 0.8711818 0.8909490 0.8971918 0.9980250 1.0310823 1.1533365 1.1754754 1.2422861 1.2527718 1.3004367 1.3135219 1.4161163 1.4371179 1.4969097 1.5087707 1.5340721 1.5621752 1.6057395 1.6235115 1.6527500 1.6863370 1.7173941 1.7524943 1.7577684 1.7740530 1.7969879 1.8409951 1.8786684 1.9293654 1.9510569 1.9760150 1.9936512 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)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.13333 3112 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5141016 -6.5140996 -6.5140955 -6.5119962 -6.5119916 -6.5116781 -6.5116716 -6.5045837 -6.5045813 -6.5045192 -6.5045061 -5.7619050 -5.7619043 -3.3038974 -3.3038963 -3.2772144 -3.2772131 -3.2564940 -3.2564937 -1.5150544 -1.5149720 -1.5091729 -1.5090976 -1.5086830 -1.5086693 -1.5057582 -1.5056389 -1.5034074 -1.5033277 -1.5024089 -1.5023664 -1.5021165 -1.5020219 -1.5016816 -1.5016479 -1.4992030 -1.4991056 -1.4967878 -1.4967362 -0.2367073 -0.2132758 -0.0840392 -0.0733996 0.2132398 0.2253051 0.4004638 0.4332691 0.4806065 0.4864864 0.4949451 0.4974174 0.5065717 0.5084577 0.5306953 0.5330467 0.5517036 0.5622582 0.7257398 0.7465049 0.7726960 0.7935061 0.8391535 0.8540048 0.8659208 0.8913601 1.0019088 1.0347521 1.1486093 1.1697621 1.2245873 1.2369906 1.3401702 1.3497207 1.3908408 1.4352752 1.4950307 1.5165841 1.5475777 1.5675463 1.5952021 1.6234065 1.6537005 1.6736704 1.7046836 1.7441206 1.7566814 1.7760651 1.7901455 1.8382077 1.8796774 1.9163874 1.9361270 1.9882891 1.9946589 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.15556 3113 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5141090 -6.5141063 -6.5141002 -6.5119948 -6.5119887 -6.5116769 -6.5116714 -6.5045815 -6.5045799 -6.5045165 -6.5045040 -5.7619013 -5.7619006 -3.3039640 -3.3039627 -3.2772081 -3.2772069 -3.2564883 -3.2564878 -1.5147003 -1.5146051 -1.5092747 -1.5091515 -1.5082843 -1.5082442 -1.5058945 -1.5057689 -1.5033265 -1.5032408 -1.5024844 -1.5024800 -1.5020540 -1.5019647 -1.5017921 -1.5017620 -1.4991696 -1.4990691 -1.4967934 -1.4967170 -0.2301990 -0.2069443 -0.0779419 -0.0674605 0.2195913 0.2313621 0.3998642 0.4301135 0.4787310 0.4831617 0.4913727 0.4939599 0.5047627 0.5068919 0.5316900 0.5330684 0.5503382 0.5623679 0.7083057 0.7302160 0.7678017 0.7918963 0.8168132 0.8307550 0.8581640 0.8897200 1.0062060 1.0387444 1.1372061 1.1573311 1.2145575 1.2296174 1.3507072 1.3799067 1.3941923 1.4164721 1.4904044 1.5243589 1.5610385 1.5727951 1.5918947 1.6163502 1.6453256 1.6627835 1.6889671 1.7280622 1.7708908 1.7889725 1.8056865 1.8370440 1.8732218 1.8990240 1.9199538 1.9957790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.17778 3114 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141160 -6.5141122 -6.5141085 -6.5119935 -6.5119900 -6.5116765 -6.5116703 -6.5045801 -6.5045793 -6.5045165 -6.5045026 -5.7618970 -5.7618965 -3.3040367 -3.3040361 -3.2772009 -3.2772001 -3.2564822 -3.2564814 -1.5143057 -1.5142307 -1.5094561 -1.5093269 -1.5077746 -1.5077283 -1.5060322 -1.5059060 -1.5032527 -1.5031951 -1.5026200 -1.5025838 -1.5020416 -1.5020380 -1.5018400 -1.5017707 -1.4991324 -1.4990365 -1.4968403 -1.4967305 -0.2227308 -0.1996892 -0.0709706 -0.0606807 0.2267976 0.2381883 0.3987726 0.4262489 0.4763815 0.4769877 0.4878077 0.4897116 0.5015960 0.5043773 0.5312105 0.5319777 0.5497685 0.5616382 0.6943674 0.7157010 0.7605616 0.7842862 0.7995671 0.8102750 0.8567573 0.8884255 1.0109273 1.0429540 1.1207957 1.1406734 1.2124641 1.2292458 1.3201834 1.3805885 1.4154179 1.4262297 1.4950794 1.5219276 1.5543265 1.5673809 1.5981849 1.6136672 1.6423573 1.6531304 1.6874132 1.7115556 1.7749742 1.8157664 1.8345737 1.8426774 1.8577574 1.8794073 1.9159367 1.9991428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11880.028 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.20000 3115 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141333 -6.5141273 -6.5141207 -6.5141179 -6.5119917 -6.5119874 -6.5116735 -6.5116680 -6.5045792 -6.5045763 -6.5045116 -6.5044989 -5.7618926 -5.7618920 -3.3041152 -3.3041151 -3.2771937 -3.2771920 -3.2564754 -3.2564748 -1.5139082 -1.5138339 -1.5096564 -1.5095098 -1.5072353 -1.5072063 -1.5061742 -1.5060410 -1.5032320 -1.5031539 -1.5027239 -1.5026634 -1.5022395 -1.5021493 -1.5017529 -1.5016500 -1.4990858 -1.4989973 -1.4968287 -1.4966886 -0.2143252 -0.1915384 -0.0631623 -0.0531026 0.2347828 0.2456792 0.3970294 0.4215956 0.4659517 0.4718165 0.4836001 0.4855430 0.4980589 0.5015439 0.5294073 0.5298360 0.5502898 0.5604064 0.6847956 0.7054653 0.7455427 0.7641519 0.7935953 0.8034020 0.8560922 0.8866411 1.0160381 1.0471886 1.1033525 1.1238003 1.2153783 1.2314703 1.2896196 1.3508060 1.4160274 1.4475215 1.5108264 1.5238498 1.5483393 1.5527760 1.5859945 1.6104182 1.6281464 1.6615595 1.7050842 1.7137279 1.7782155 1.8209787 1.8398402 1.8499919 1.8624153 1.8889908 1.9230330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.22222 3116 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141443 -6.5141381 -6.5141253 -6.5141246 -6.5119888 -6.5119862 -6.5116740 -6.5116686 -6.5045800 -6.5045742 -6.5045098 -6.5044990 -5.7618879 -5.7618874 -3.3041974 -3.3041969 -3.2771856 -3.2771845 -3.2564688 -3.2564686 -1.5134983 -1.5134389 -1.5098586 -1.5096857 -1.5066943 -1.5066370 -1.5062384 -1.5061532 -1.5033100 -1.5032367 -1.5028457 -1.5027267 -1.5023722 -1.5022651 -1.5015924 -1.5014927 -1.4990649 -1.4989711 -1.4968243 -1.4967244 -0.2050120 -0.1825280 -0.0545665 -0.0447832 0.2434311 0.2536778 0.3944126 0.4159491 0.4501121 0.4625932 0.4786101 0.4817775 0.4947816 0.4999160 0.5264244 0.5270533 0.5514894 0.5590812 0.6791749 0.6992353 0.7269102 0.7431273 0.7923950 0.8025061 0.8556497 0.8841315 1.0214169 1.0510887 1.0877229 1.1094678 1.2208270 1.2293091 1.2661695 1.3198426 1.4005475 1.4423088 1.5098021 1.5279633 1.5458939 1.5566158 1.5725564 1.6101246 1.6215595 1.6559940 1.7298501 1.7368938 1.7834941 1.8111800 1.8281120 1.8434414 1.8897340 1.9286103 1.9424109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.24444 3117 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141579 -6.5141477 -6.5141396 -6.5141350 -6.5119909 -6.5119868 -6.5116743 -6.5116691 -6.5045804 -6.5045763 -6.5045082 -6.5044974 -5.7618831 -5.7618828 -3.3042819 -3.3042815 -3.2771778 -3.2771771 -3.2564621 -3.2564617 -1.5131233 -1.5130504 -1.5100870 -1.5100026 -1.5066656 -1.5065035 -1.5059165 -1.5058385 -1.5034493 -1.5033936 -1.5029443 -1.5028125 -1.5024763 -1.5023514 -1.5014024 -1.5013228 -1.4990299 -1.4989405 -1.4968443 -1.4967739 -0.1948290 -0.1727055 -0.0452501 -0.0358008 0.2525556 0.2619361 0.3905390 0.4088017 0.4315398 0.4487749 0.4731213 0.4769716 0.4929361 0.4995337 0.5224381 0.5236273 0.5528915 0.5578573 0.6762780 0.6946274 0.7104264 0.7265260 0.7934616 0.8014418 0.8555341 0.8811101 1.0268412 1.0541356 1.0755274 1.0992562 1.2110138 1.2272164 1.2609255 1.2902693 1.3793203 1.4222117 1.4895009 1.5091221 1.5347870 1.5639708 1.5723871 1.6167740 1.6453142 1.6566422 1.7359413 1.7493145 1.7846825 1.8227547 1.8319677 1.8460888 1.9070369 1.9663898 1.9752377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.26667 3118 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141596 -6.5141561 -6.5141422 -6.5141388 -6.5119889 -6.5119839 -6.5116707 -6.5116678 -6.5045773 -6.5045732 -6.5045037 -6.5044935 -5.7618782 -5.7618779 -3.3043655 -3.3043652 -3.2771696 -3.2771692 -3.2564543 -3.2564536 -1.5126882 -1.5126531 -1.5103205 -1.5101821 -1.5067659 -1.5065939 -1.5052390 -1.5052171 -1.5035951 -1.5035304 -1.5029656 -1.5028858 -1.5024452 -1.5023388 -1.5011406 -1.5010803 -1.4989642 -1.4988881 -1.4968338 -1.4967795 -0.1838260 -0.1621342 -0.0353028 -0.0262599 0.2618218 0.2700455 0.3845594 0.3991237 0.4133779 0.4326340 0.4667130 0.4708030 0.4926091 0.4997790 0.5176924 0.5194120 0.5541079 0.5568063 0.6741360 0.6878248 0.6994066 0.7180101 0.7949342 0.7989224 0.8559020 0.8783507 1.0318902 1.0559576 1.0676618 1.0937406 1.1847097 1.2310491 1.2613533 1.2698959 1.3569394 1.3977526 1.4652282 1.4840388 1.5121538 1.5532724 1.5720875 1.6303474 1.6767674 1.6851115 1.7211105 1.7411860 1.7879305 1.8339559 1.8608016 1.8723614 1.9191991 1.9921372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.28889 3119 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141697 -6.5141673 -6.5141492 -6.5141478 -6.5119875 -6.5119868 -6.5116693 -6.5116684 -6.5045770 -6.5045741 -6.5045006 -6.5044926 -5.7618736 -5.7618732 -3.3044493 -3.3044487 -3.2771621 -3.2771617 -3.2564472 -3.2564468 -1.5123530 -1.5123171 -1.5105347 -1.5104070 -1.5069086 -1.5067844 -1.5046804 -1.5046383 -1.5037130 -1.5036727 -1.5031166 -1.5030293 -1.5024254 -1.5023175 -1.5009132 -1.5008587 -1.4989086 -1.4988416 -1.4968677 -1.4968246 -0.1720719 -0.1509000 -0.0248508 -0.0163073 0.2705368 0.2773145 0.3744969 0.3873536 0.3984138 0.4164461 0.4594315 0.4635424 0.4930306 0.5001369 0.5125012 0.5145821 0.5544585 0.5563157 0.6705859 0.6794124 0.6949741 0.7168164 0.7934700 0.7973231 0.8566871 0.8770177 1.0360803 1.0571988 1.0639448 1.0920210 1.1585508 1.2205858 1.2545700 1.2748724 1.3359163 1.3724221 1.4409779 1.4569969 1.4872420 1.5307274 1.5771824 1.6375179 1.6866991 1.7025864 1.7307191 1.7439877 1.7962081 1.8331439 1.9012322 1.9093686 1.9338538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.31111 3120 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141796 -6.5141636 -6.5141565 -6.5119862 -6.5119819 -6.5116694 -6.5116671 -6.5045801 -6.5045754 -6.5044960 -6.5044875 -5.7618690 -5.7618686 -3.3045311 -3.3045296 -3.2771543 -3.2771538 -3.2564406 -3.2564401 -1.5120592 -1.5120116 -1.5107200 -1.5105541 -1.5070807 -1.5069396 -1.5042739 -1.5041952 -1.5038172 -1.5037114 -1.5033478 -1.5032186 -1.5023822 -1.5022620 -1.5006640 -1.5006232 -1.4988614 -1.4987803 -1.4968562 -1.4968069 -0.1596547 -0.1391167 -0.0140633 -0.0061419 0.2771039 0.2827180 0.3608598 0.3772334 0.3853410 0.4011403 0.4517578 0.4557365 0.4935595 0.5000068 0.5076270 0.5095860 0.5535530 0.5565768 0.6662425 0.6723617 0.6956775 0.7183499 0.7879216 0.7983963 0.8579108 0.8778915 1.0394799 1.0592601 1.0623449 1.0918770 1.1356124 1.1993287 1.2580769 1.2803400 1.3191800 1.3479381 1.4182670 1.4298956 1.4623398 1.5057359 1.5840786 1.6410218 1.6661136 1.6859718 1.7663207 1.7789803 1.8148832 1.8305253 1.9284548 1.9449469 1.9634277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.33333 3121 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141961 -6.5141701 -6.5141662 -6.5119836 -6.5119810 -6.5116697 -6.5116680 -6.5045799 -6.5045763 -6.5044924 -6.5044855 -5.7618647 -5.7618643 -3.3046076 -3.3046063 -3.2771472 -3.2771466 -3.2564343 -3.2564335 -1.5117958 -1.5117242 -1.5108827 -1.5107367 -1.5072464 -1.5071484 -1.5042083 -1.5041145 -1.5037609 -1.5036663 -1.5032691 -1.5031958 -1.5023235 -1.5022204 -1.5004166 -1.5003671 -1.4988050 -1.4987355 -1.4968736 -1.4968214 -0.1466949 -0.1269408 -0.0031731 0.0039666 0.2784742 0.2849428 0.3502670 0.3688726 0.3734772 0.3859577 0.4444095 0.4481590 0.4935027 0.4981028 0.5044989 0.5050781 0.5521963 0.5566304 0.6629562 0.6675097 0.6985641 0.7195809 0.7820409 0.8004081 0.8599025 0.8805893 1.0429199 1.0591910 1.0622758 1.0906333 1.1193057 1.1797152 1.2603733 1.2801730 1.3105677 1.3265856 1.3979169 1.4042889 1.4388365 1.4804757 1.5914655 1.6297010 1.6533386 1.6690513 1.7821156 1.8108337 1.8339550 1.8563705 1.9401246 1.9783089 1.9955304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.35556 3122 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5142038 -6.5141717 -6.5141689 -6.5119797 -6.5119788 -6.5116687 -6.5116678 -6.5045798 -6.5045753 -6.5044890 -6.5044821 -5.7618607 -5.7618603 -3.3046776 -3.3046765 -3.2771406 -3.2771400 -3.2564282 -3.2564276 -1.5115526 -1.5114694 -1.5109504 -1.5108571 -1.5073657 -1.5073126 -1.5042711 -1.5041863 -1.5038611 -1.5037820 -1.5027922 -1.5027689 -1.5022431 -1.5021618 -1.5001535 -1.5000935 -1.4987451 -1.4986967 -1.4968589 -1.4968260 -0.1333576 -0.1145904 0.0075026 0.0136583 0.2731062 0.2819771 0.3475414 0.3559655 0.3686946 0.3714848 0.4380138 0.4415114 0.4916868 0.4944169 0.5016790 0.5035238 0.5506562 0.5561586 0.6611623 0.6646887 0.7014692 0.7191023 0.7775338 0.8044638 0.8626949 0.8840621 1.0460136 1.0518184 1.0652735 1.0857452 1.1134986 1.1655608 1.2569733 1.2738569 1.3027513 1.3167409 1.3761692 1.3865760 1.4181711 1.4562844 1.5950356 1.6091089 1.6359912 1.6710461 1.7871815 1.8062385 1.8775421 1.9001045 1.9512192 1.9939535 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.37778 3123 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142138 -6.5142096 -6.5141779 -6.5141763 -6.5119786 -6.5119757 -6.5116681 -6.5116671 -6.5045769 -6.5045751 -6.5044850 -6.5044794 -5.7618570 -5.7618569 -3.3047405 -3.3047402 -3.2771346 -3.2771341 -3.2564226 -3.2564221 -1.5114366 -1.5113008 -1.5110320 -1.5108960 -1.5075076 -1.5074578 -1.5043523 -1.5042894 -1.5039876 -1.5039369 -1.5024179 -1.5023967 -1.5021212 -1.5020174 -1.4998964 -1.4998333 -1.4986720 -1.4986481 -1.4968681 -1.4968310 -0.1198731 -0.1023725 0.0175454 0.0224777 0.2635015 0.2742686 0.3398301 0.3489837 0.3562254 0.3742455 0.4328706 0.4361118 0.4875056 0.4902457 0.5001332 0.5028336 0.5490631 0.5551331 0.6605602 0.6633937 0.7029306 0.7166968 0.7760652 0.8112640 0.8655304 0.8873210 1.0368118 1.0532174 1.0652329 1.0789187 1.1169895 1.1577408 1.2507860 1.2615916 1.2922266 1.3151081 1.3535796 1.3784085 1.4025194 1.4348116 1.5785704 1.5959012 1.6275673 1.6789689 1.7879260 1.7957991 1.9233539 1.9376067 1.9674692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2749.495 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.40000 3124 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142185 -6.5142170 -6.5141829 -6.5141807 -6.5119757 -6.5119726 -6.5116671 -6.5116666 -6.5045771 -6.5045729 -6.5044804 -6.5044758 -5.7618540 -5.7618537 -3.3047950 -3.3047948 -3.2771291 -3.2771289 -3.2564176 -3.2564172 -1.5114284 -1.5113114 -1.5109475 -1.5108102 -1.5076219 -1.5075851 -1.5044371 -1.5043991 -1.5041212 -1.5040219 -1.5022388 -1.5021428 -1.5018461 -1.5018068 -1.4996428 -1.4996187 -1.4986335 -1.4985739 -1.4968662 -1.4967979 -0.1065630 -0.0907187 0.0264377 0.0299148 0.2534674 0.2651913 0.3226332 0.3335389 0.3631273 0.3818371 0.4289957 0.4319123 0.4821207 0.4853817 0.4994645 0.5019872 0.5475846 0.5536560 0.6607420 0.6631101 0.7024069 0.7129270 0.7787435 0.8205801 0.8669724 0.8897623 1.0242446 1.0541409 1.0596430 1.0784110 1.1254538 1.1546218 1.2439867 1.2484603 1.2823260 1.3086310 1.3341716 1.3737043 1.3947440 1.4201983 1.5552154 1.5760244 1.6341964 1.6877364 1.7810753 1.7888668 1.9553387 1.9636106 1.9900144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.42222 3125 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142249 -6.5141914 -6.5141910 -6.5119759 -6.5119730 -6.5116688 -6.5116675 -6.5045784 -6.5045741 -6.5044809 -6.5044763 -5.7618515 -5.7618513 -3.3048411 -3.3048404 -3.2771250 -3.2771248 -3.2564140 -3.2564138 -1.5115109 -1.5114060 -1.5108341 -1.5107274 -1.5077237 -1.5077215 -1.5045213 -1.5044967 -1.5042596 -1.5042235 -1.5022024 -1.5021056 -1.5015844 -1.5015518 -1.4994661 -1.4994440 -1.4986074 -1.4985935 -1.4968911 -1.4968280 -0.0938801 -0.0802348 0.0336150 0.0355384 0.2457691 0.2577445 0.3052309 0.3158790 0.3739914 0.3912467 0.4262345 0.4287428 0.4760209 0.4798264 0.4989900 0.5009711 0.5464006 0.5519184 0.6613261 0.6633979 0.7005244 0.7085315 0.7854301 0.8316106 0.8653634 0.8911553 1.0139520 1.0422491 1.0616678 1.0821442 1.1363904 1.1539628 1.2303144 1.2454799 1.2723305 1.2964969 1.3183445 1.3632323 1.3966496 1.4182308 1.5322971 1.5537426 1.6451779 1.6958631 1.7693661 1.7846508 1.9645132 1.9845584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.44444 3126 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142307 -6.5142286 -6.5141946 -6.5141941 -6.5119741 -6.5119697 -6.5116677 -6.5116631 -6.5045764 -6.5045724 -6.5044786 -6.5044739 -5.7618494 -5.7618494 -3.3048755 -3.3048753 -3.2771218 -3.2771207 -3.2564110 -3.2564106 -1.5115491 -1.5114721 -1.5107095 -1.5106174 -1.5077987 -1.5077573 -1.5045689 -1.5045399 -1.5043395 -1.5043092 -1.5021609 -1.5020413 -1.5013430 -1.5013299 -1.4993083 -1.4992576 -1.4985844 -1.4985307 -1.4968774 -1.4968144 -0.0824535 -0.0717261 0.0384964 0.0393530 0.2419363 0.2538536 0.2885995 0.2988891 0.3851524 0.4008578 0.4244236 0.4264685 0.4695634 0.4737257 0.4985906 0.4999471 0.5456380 0.5501780 0.6620270 0.6639232 0.6984447 0.7042476 0.7950645 0.8431056 0.8601767 0.8910855 1.0066536 1.0312452 1.0617400 1.0877688 1.1484162 1.1539799 1.2190560 1.2420141 1.2645354 1.2861375 1.3048117 1.3467800 1.4060287 1.4261201 1.5110130 1.5319083 1.6574997 1.7015408 1.7595397 1.7790581 1.9710664 1.9893167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.46667 3127 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142356 -6.5142330 -6.5141993 -6.5141979 -6.5119751 -6.5119722 -6.5116692 -6.5116665 -6.5045788 -6.5045756 -6.5044800 -6.5044763 -5.7618482 -5.7618481 -3.3048997 -3.3048995 -3.2771198 -3.2771194 -3.2564100 -3.2564097 -1.5116057 -1.5115529 -1.5106588 -1.5105627 -1.5078638 -1.5078306 -1.5046501 -1.5046150 -1.5044339 -1.5043953 -1.5021763 -1.5020743 -1.5011857 -1.5011716 -1.4992125 -1.4991798 -1.4986155 -1.4985660 -1.4968858 -1.4968351 -0.0731125 -0.0661486 0.0406757 0.0419978 0.2424376 0.2544696 0.2738103 0.2835250 0.3949962 0.4090048 0.4234473 0.4249913 0.4637479 0.4675743 0.4983016 0.4990846 0.5453103 0.5486915 0.6626163 0.6644226 0.6970103 0.7007017 0.8062135 0.8480887 0.8579962 0.8888289 1.0019999 1.0238128 1.0602325 1.0935657 1.1533748 1.1599845 1.2123257 1.2343397 1.2582660 1.2856765 1.2943341 1.3292917 1.4190948 1.4367537 1.4932296 1.5115670 1.6701099 1.7019007 1.7546298 1.7723709 1.9765511 1.9887999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2610.295 Mflops Seclr4(Backtransform (CPU)) : 0.010 1056.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.13636 0.48889 3128 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142343 -6.5142005 -6.5141992 -6.5119747 -6.5119721 -6.5116683 -6.5116662 -6.5045785 -6.5045753 -6.5044796 -6.5044760 -5.7618475 -5.7618475 -3.3049116 -3.3049112 -3.2771187 -3.2771183 -3.2564089 -3.2564088 -1.5116290 -1.5115840 -1.5106125 -1.5105315 -1.5078636 -1.5078491 -1.5046404 -1.5046274 -1.5044631 -1.5044333 -1.5021682 -1.5020666 -1.5011046 -1.5010880 -1.4991569 -1.4991182 -1.4986123 -1.4985532 -1.4968835 -1.4968404 -0.0668248 -0.0643631 0.0413982 0.0432150 0.2461266 0.2591846 0.2629926 0.2710613 0.4012709 0.4136894 0.4231758 0.4242889 0.4605129 0.4628386 0.4982379 0.4985185 0.5453013 0.5477628 0.6629519 0.6647221 0.6966027 0.6984224 0.8162104 0.8404964 0.8654750 0.8850604 0.9996830 1.0202972 1.0589228 1.0973536 1.1524088 1.1680307 1.2097859 1.2271474 1.2539180 1.2870449 1.2948323 1.3140969 1.4325499 1.4417464 1.4851063 1.4946839 1.6814861 1.6965198 1.7553216 1.7664102 1.9813124 1.9860330 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2608.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.00000 3129 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140944 -6.5140870 -6.5140727 -6.5140613 -6.5120001 -6.5119969 -6.5116839 -6.5116796 -6.5045885 -6.5045879 -6.5045283 -6.5045135 -5.7619165 -5.7619157 -3.3036982 -3.3036957 -3.2772346 -3.2772336 -3.2565124 -3.2565118 -1.5162146 -1.5161471 -1.5102351 -1.5102157 -1.5084907 -1.5083193 -1.5054627 -1.5053552 -1.5037144 -1.5036308 -1.5024937 -1.5023629 -1.5019659 -1.5018715 -1.5012709 -1.5012570 -1.4992846 -1.4991934 -1.4968578 -1.4967280 -0.2517512 -0.2282817 -0.1103801 -0.0969635 0.2072628 0.2222388 0.4005649 0.4391042 0.4957789 0.4973080 0.4976397 0.5034920 0.5095295 0.5118452 0.5134433 0.5211671 0.5503226 0.5540120 0.7430977 0.7587630 0.8466348 0.8565937 0.8767035 0.8893068 0.9740541 0.9844536 0.9894806 1.0242458 1.1547707 1.1586014 1.1999391 1.2100422 1.3180634 1.3317635 1.4246019 1.4354757 1.4624772 1.4791734 1.4927514 1.5229889 1.6343766 1.6356094 1.6699214 1.6901876 1.7506485 1.8032394 1.8045371 1.8427630 1.8473822 1.8598215 1.9014365 1.9094136 1.9140591 1.9255366 1.9379526 1.9623758 1.9921469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 723 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 723 4 allocate phsc 0.0 MB dimensions 723 Time for los (hamilt) : 0.0 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 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6298.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2519.554 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.02222 3130 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140886 -6.5140796 -6.5140713 -6.5120010 -6.5119988 -6.5116844 -6.5116798 -6.5045888 -6.5045880 -6.5045289 -6.5045151 -5.7619162 -5.7619155 -3.3037041 -3.3037029 -3.2772341 -3.2772330 -3.2565121 -3.2565114 -1.5162145 -1.5161332 -1.5102581 -1.5102344 -1.5085634 -1.5083777 -1.5055027 -1.5053761 -1.5037118 -1.5036316 -1.5024943 -1.5023635 -1.5019623 -1.5019503 -1.5013216 -1.5012860 -1.4992835 -1.4991954 -1.4968624 -1.4967574 -0.2512450 -0.2277881 -0.1098922 -0.0964889 0.2077582 0.2227150 0.4006051 0.4389733 0.4929760 0.4964366 0.4997807 0.5044609 0.5088522 0.5098224 0.5156326 0.5221021 0.5504874 0.5540849 0.7431957 0.7588326 0.8442010 0.8534770 0.8754875 0.8849047 0.9678211 0.9830591 0.9857983 1.0250080 1.1611181 1.1642916 1.2023033 1.2113606 1.3208395 1.3321474 1.4130725 1.4215731 1.4654388 1.4939596 1.5072830 1.5233819 1.6044517 1.6524696 1.6636467 1.6971524 1.7510789 1.7865081 1.8052114 1.8320169 1.8595452 1.8658068 1.8853528 1.9108303 1.9176783 1.9315561 1.9499291 1.9646558 1.9888067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2630.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.04444 3131 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140880 -6.5140803 -6.5140757 -6.5119989 -6.5119985 -6.5116832 -6.5116789 -6.5045873 -6.5045870 -6.5045277 -6.5045130 -5.7619152 -5.7619144 -3.3037219 -3.3037199 -3.2772324 -3.2772308 -3.2565105 -3.2565095 -1.5161092 -1.5160339 -1.5101552 -1.5100968 -1.5085779 -1.5084304 -1.5055089 -1.5053945 -1.5036786 -1.5035907 -1.5024838 -1.5023471 -1.5019827 -1.5019647 -1.5013498 -1.5013199 -1.4992644 -1.4991791 -1.4968360 -1.4967540 -0.2497271 -0.2263085 -0.1084294 -0.0950661 0.2092418 0.2241407 0.4007135 0.4385561 0.4893994 0.4940583 0.5023545 0.5058961 0.5073195 0.5076330 0.5186206 0.5243579 0.5509166 0.5543282 0.7434443 0.7589475 0.8321550 0.8499818 0.8651575 0.8806190 0.9515866 0.9664636 0.9880131 1.0268879 1.1731987 1.1798054 1.2106917 1.2179173 1.3243426 1.3276809 1.4024111 1.4039776 1.4680101 1.5175205 1.5248613 1.5320811 1.5814950 1.6245948 1.6800329 1.6993460 1.7507385 1.7670914 1.7916639 1.8243821 1.8553749 1.8708797 1.8835368 1.9052349 1.9286855 1.9501883 1.9625339 1.9736414 1.9871956 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 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)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.06667 3132 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140881 -6.5140814 -6.5140769 -6.5119975 -6.5119924 -6.5116824 -6.5116747 -6.5045854 -6.5045826 -6.5045253 -6.5045107 -5.7619135 -5.7619128 -3.3037501 -3.3037485 -3.2772289 -3.2772273 -3.2565077 -3.2565068 -1.5159191 -1.5158518 -1.5099105 -1.5098321 -1.5086010 -1.5084638 -1.5055293 -1.5054315 -1.5036132 -1.5035326 -1.5024379 -1.5022957 -1.5020201 -1.5020008 -1.5013988 -1.5013549 -1.4992430 -1.4991520 -1.4967765 -1.4967362 -0.2472003 -0.2238462 -0.1059956 -0.0926990 0.2117046 0.2265039 0.4008424 0.4377775 0.4858947 0.4914760 0.5033194 0.5048395 0.5058361 0.5084942 0.5217306 0.5270640 0.5513718 0.5548112 0.7436558 0.7587083 0.8126131 0.8389942 0.8544199 0.8798809 0.9291831 0.9428884 0.9907331 1.0292709 1.1803244 1.1951286 1.2271459 1.2384937 1.3100515 1.3186701 1.4008642 1.4104679 1.4710952 1.5153691 1.5262373 1.5523311 1.5866810 1.6010635 1.6692299 1.7019978 1.7467265 1.7519089 1.7766058 1.8158044 1.8431841 1.8706790 1.8797309 1.9246343 1.9356263 1.9599728 1.9723384 1.9913817 1.9929306 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.08889 3133 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140864 -6.5140842 -6.5140802 -6.5119963 -6.5119944 -6.5116811 -6.5116721 -6.5045834 -6.5045828 -6.5045244 -6.5045091 -5.7619112 -5.7619105 -3.3037891 -3.3037878 -3.2772251 -3.2772236 -3.2565044 -3.2565028 -1.5156834 -1.5155554 -1.5095932 -1.5095688 -1.5087232 -1.5085554 -1.5055580 -1.5054898 -1.5035358 -1.5034563 -1.5024357 -1.5022683 -1.5020302 -1.5020247 -1.5015083 -1.5014134 -1.4991996 -1.4991335 -1.4967823 -1.4967543 -0.2436696 -0.2204072 -0.1025968 -0.0893964 0.2151302 0.2297849 0.4009178 0.4365286 0.4826964 0.4889926 0.5010304 0.5026060 0.5070525 0.5098463 0.5247973 0.5295853 0.5514119 0.5556446 0.7432065 0.7568502 0.7916432 0.8161842 0.8529656 0.8778775 0.9051234 0.9155258 0.9936267 1.0318350 1.1819110 1.1996552 1.2547027 1.2671908 1.2904295 1.3039368 1.4139725 1.4219387 1.4757933 1.4996579 1.5281975 1.5465550 1.5961029 1.6077467 1.6527198 1.6916195 1.7408713 1.7447349 1.7633213 1.8045652 1.8313473 1.8702188 1.8820415 1.9390501 1.9416640 1.9704849 1.9794529 1.9966661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.11111 3134 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140966 -6.5140914 -6.5140878 -6.5119956 -6.5119925 -6.5116782 -6.5116710 -6.5045819 -6.5045794 -6.5045231 -6.5045094 -5.7619083 -5.7619077 -3.3038385 -3.3038378 -3.2772198 -3.2772190 -3.2564991 -3.2564985 -1.5153777 -1.5152735 -1.5093244 -1.5092976 -1.5088082 -1.5087090 -1.5056558 -1.5055177 -1.5034569 -1.5033758 -1.5024169 -1.5022740 -1.5020868 -1.5020606 -1.5015886 -1.5015327 -1.4991862 -1.4990805 -1.4967820 -1.4967492 -0.2391421 -0.2160002 -0.0982429 -0.0851678 0.2194959 0.2339531 0.4008384 0.4346916 0.4799597 0.4866740 0.4980289 0.5000527 0.5082192 0.5106331 0.5275994 0.5314840 0.5507434 0.5566735 0.7393995 0.7507962 0.7753141 0.7944545 0.8508130 0.8664537 0.8861688 0.8912211 0.9966784 1.0344612 1.1781964 1.1968666 1.2609583 1.2723784 1.3023238 1.3161948 1.4149820 1.4266871 1.4851113 1.4968129 1.5267624 1.5373932 1.5916175 1.6110110 1.6484793 1.6740971 1.7346338 1.7480904 1.7563252 1.7915601 1.8213853 1.8694643 1.8868460 1.9383763 1.9536925 1.9764454 1.9915511 1.9988758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.13333 3135 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5141014 -6.5140993 -6.5140953 -6.5119965 -6.5119921 -6.5116774 -6.5116707 -6.5045815 -6.5045788 -6.5045210 -6.5045083 -5.7619050 -5.7619044 -3.3038974 -3.3038964 -3.2772143 -3.2772131 -3.2564940 -3.2564937 -1.5150474 -1.5149646 -1.5091505 -1.5090781 -1.5086930 -1.5086814 -1.5057617 -1.5056511 -1.5033785 -1.5032927 -1.5024386 -1.5023707 -1.5021009 -1.5020411 -1.5017171 -1.5016804 -1.4991529 -1.4990531 -1.4968041 -1.4967543 -0.2336279 -0.2106374 -0.0929477 -0.0800297 0.2247661 0.2389634 0.4004852 0.4321718 0.4777221 0.4843642 0.4946756 0.4972142 0.5086054 0.5104522 0.5298439 0.5324634 0.5494132 0.5574541 0.7263342 0.7422343 0.7642657 0.7821102 0.8351705 0.8502402 0.8642062 0.8883146 0.9999102 1.0370598 1.1675737 1.1870909 1.2505184 1.2624830 1.3402889 1.3487846 1.3926911 1.4271501 1.4830203 1.5025650 1.5347932 1.5487115 1.5779760 1.6005473 1.6400635 1.6566630 1.7215315 1.7629323 1.7637199 1.7857666 1.8154150 1.8682678 1.8905953 1.9287851 1.9565801 1.9813117 1.9953369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3394.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.15556 3136 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5141081 -6.5141069 -6.5141025 -6.5119942 -6.5119906 -6.5116740 -6.5116679 -6.5045795 -6.5045752 -6.5045166 -6.5045053 -5.7619012 -5.7619006 -3.3039641 -3.3039631 -3.2772080 -3.2772065 -3.2564881 -3.2564878 -1.5146730 -1.5145992 -1.5092563 -1.5091378 -1.5082835 -1.5082601 -1.5058980 -1.5057765 -1.5032942 -1.5031951 -1.5025161 -1.5024628 -1.5020582 -1.5019951 -1.5018058 -1.5017972 -1.4991180 -1.4990163 -1.4967941 -1.4967105 -0.2271402 -0.2043352 -0.0867285 -0.0740035 0.2308932 0.2447534 0.3997262 0.4289157 0.4758190 0.4814437 0.4910708 0.4939789 0.5074998 0.5089971 0.5311069 0.5323978 0.5479038 0.5575558 0.7096785 0.7291215 0.7574684 0.7786571 0.8102541 0.8255310 0.8605021 0.8882276 1.0033083 1.0394790 1.1506760 1.1712472 1.2459940 1.2588606 1.3490294 1.3775907 1.3948618 1.4136294 1.4780034 1.5068672 1.5389819 1.5550455 1.5838637 1.5978599 1.6220312 1.6404749 1.7036829 1.7487704 1.7909667 1.8065159 1.8222499 1.8671801 1.8911471 1.9141731 1.9414489 1.9958957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.17778 3137 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141209 -6.5141167 -6.5141114 -6.5141080 -6.5119925 -6.5119916 -6.5116730 -6.5116675 -6.5045794 -6.5045738 -6.5045154 -6.5045040 -5.7618970 -5.7618965 -3.3040370 -3.3040361 -3.2772009 -3.2771997 -3.2564824 -3.2564814 -1.5142709 -1.5142034 -1.5094396 -1.5093081 -1.5077742 -1.5077400 -1.5060261 -1.5058936 -1.5032361 -1.5031471 -1.5026478 -1.5025688 -1.5020631 -1.5020395 -1.5018634 -1.5017800 -1.4990941 -1.4989905 -1.4968127 -1.4967198 -0.2196969 -0.1971148 -0.0796105 -0.0671185 0.2378080 0.2512313 0.3984174 0.4248918 0.4736832 0.4764393 0.4875075 0.4901233 0.5042838 0.5062437 0.5309081 0.5314227 0.5470378 0.5568716 0.6955578 0.7150241 0.7515115 0.7743621 0.7900411 0.8028170 0.8605797 0.8883292 1.0067803 1.0414546 1.1311232 1.1529618 1.2468563 1.2596619 1.3204413 1.3775270 1.4083965 1.4228560 1.4886274 1.5069823 1.5294586 1.5450527 1.5843245 1.6021538 1.6259598 1.6371495 1.6928105 1.7285397 1.8051464 1.8321177 1.8551681 1.8665800 1.8829012 1.8995522 1.9299644 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.20000 3138 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141359 -6.5141283 -6.5141223 -6.5141213 -6.5119923 -6.5119904 -6.5116740 -6.5116684 -6.5045797 -6.5045743 -6.5045140 -6.5045042 -5.7618926 -5.7618921 -3.3041160 -3.3041154 -3.2771932 -3.2771925 -3.2564758 -3.2564756 -1.5139006 -1.5138390 -1.5096784 -1.5094958 -1.5072629 -1.5072320 -1.5061867 -1.5060621 -1.5032446 -1.5031643 -1.5027698 -1.5027095 -1.5022821 -1.5022189 -1.5017758 -1.5016923 -1.4990630 -1.4989672 -1.4968516 -1.4967228 -0.2113210 -0.1890050 -0.0716273 -0.0594144 0.2454076 0.2582630 0.3963975 0.4200340 0.4670717 0.4700896 0.4839583 0.4857639 0.5002359 0.5021604 0.5291579 0.5297832 0.5472359 0.5557280 0.6854792 0.7041370 0.7396568 0.7589549 0.7827997 0.7913861 0.8609992 0.8879658 1.0101435 1.0426111 1.1122115 1.1357521 1.2508359 1.2594700 1.2931734 1.3490179 1.4049638 1.4340615 1.5051453 1.5143429 1.5295803 1.5345773 1.5644103 1.5935310 1.6279621 1.6589045 1.7057735 1.7177071 1.8084471 1.8491987 1.8684753 1.8713303 1.8788185 1.9042770 1.9332177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.22222 3139 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141471 -6.5141388 -6.5141311 -6.5141251 -6.5119896 -6.5119860 -6.5116707 -6.5116693 -6.5045748 -6.5045743 -6.5045105 -6.5045007 -5.7618879 -5.7618874 -3.3041979 -3.3041972 -3.2771854 -3.2771848 -3.2564689 -3.2564685 -1.5134928 -1.5134527 -1.5098523 -1.5097199 -1.5067419 -1.5066676 -1.5062655 -1.5061449 -1.5033082 -1.5032411 -1.5028245 -1.5027439 -1.5023921 -1.5022928 -1.5015650 -1.5015256 -1.4990168 -1.4989454 -1.4968152 -1.4967183 -0.2020425 -0.1800425 -0.0628228 -0.0509438 0.2535355 0.2656423 0.3934826 0.4141919 0.4529719 0.4623974 0.4793434 0.4820772 0.4957043 0.4992433 0.5261904 0.5273761 0.5482266 0.5546287 0.6791370 0.6966427 0.7236868 0.7408212 0.7810338 0.7898402 0.8612614 0.8867969 1.0131070 1.0426430 1.0960613 1.1218661 1.2442092 1.2562712 1.2825126 1.3187250 1.3892835 1.4232634 1.4949944 1.5091699 1.5365765 1.5520833 1.5580776 1.5892118 1.6262497 1.6607714 1.7308160 1.7417631 1.8124032 1.8329865 1.8530464 1.8677750 1.8994416 1.9423573 1.9528569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.24444 3140 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141546 -6.5141491 -6.5141390 -6.5141350 -6.5119899 -6.5119869 -6.5116710 -6.5116680 -6.5045743 -6.5045732 -6.5045081 -6.5044993 -5.7618830 -5.7618827 -3.3042814 -3.3042813 -3.2771773 -3.2771771 -3.2564614 -3.2564611 -1.5130810 -1.5130348 -1.5100794 -1.5099856 -1.5066785 -1.5065345 -1.5059006 -1.5058240 -1.5034429 -1.5033753 -1.5028705 -1.5027898 -1.5024841 -1.5023444 -1.5013743 -1.5013267 -1.4989751 -1.4988933 -1.4968249 -1.4967882 -0.1919003 -0.1702757 -0.0532575 -0.0417797 0.2619274 0.2730372 0.3894150 0.4069988 0.4356609 0.4497998 0.4739056 0.4778501 0.4922084 0.4983291 0.5221614 0.5239391 0.5495839 0.5539090 0.6752182 0.6903330 0.7098382 0.7270206 0.7821095 0.7901495 0.8612182 0.8847468 1.0153141 1.0416541 1.0839506 1.1122525 1.2168533 1.2606022 1.2838315 1.2916981 1.3701065 1.4023543 1.4730989 1.4933122 1.5230998 1.5536020 1.5723637 1.5987403 1.6486602 1.6582211 1.7592223 1.7646237 1.8143284 1.8284241 1.8412629 1.8630342 1.9147585 1.9774282 1.9832342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.26667 3141 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141650 -6.5141567 -6.5141434 -6.5141397 -6.5119878 -6.5119844 -6.5116697 -6.5116679 -6.5045745 -6.5045708 -6.5045047 -6.5044962 -5.7618782 -5.7618780 -3.3043659 -3.3043655 -3.2771694 -3.2771692 -3.2564543 -3.2564538 -1.5126886 -1.5126725 -1.5102958 -1.5101726 -1.5068188 -1.5066405 -1.5052559 -1.5052190 -1.5035990 -1.5035303 -1.5029844 -1.5028990 -1.5024693 -1.5023339 -1.5011354 -1.5010912 -1.4989259 -1.4988429 -1.4968301 -1.4967974 -0.1809470 -0.1597698 -0.0430126 -0.0320194 0.2700995 0.2798973 0.3838434 0.3978165 0.4180407 0.4338443 0.4676443 0.4719165 0.4910465 0.4983025 0.5172200 0.5194660 0.5509548 0.5536778 0.6718364 0.6829317 0.7013947 0.7204797 0.7842504 0.7900352 0.8608455 0.8821970 1.0166537 1.0404772 1.0763126 1.1064357 1.1885715 1.2508546 1.2751990 1.2903192 1.3523610 1.3788900 1.4491334 1.4699994 1.5085921 1.5489152 1.5647134 1.6068893 1.6799551 1.6913415 1.7523308 1.7708113 1.8133270 1.8468603 1.8574441 1.8656537 1.9256311 1.9976635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.28889 3142 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141674 -6.5141554 -6.5141480 -6.5119879 -6.5119828 -6.5116689 -6.5116668 -6.5045752 -6.5045680 -6.5045034 -6.5044934 -5.7618736 -5.7618732 -3.3044500 -3.3044486 -3.2771618 -3.2771612 -3.2564473 -3.2564463 -1.5123478 -1.5123109 -1.5104877 -1.5103922 -1.5069339 -1.5068079 -1.5047237 -1.5046570 -1.5037247 -1.5036356 -1.5031798 -1.5030582 -1.5024187 -1.5023019 -1.5009059 -1.5008452 -1.4988491 -1.4987974 -1.4968688 -1.4968111 -0.1692503 -0.1486115 -0.0321997 -0.0217982 0.2770940 0.2853388 0.3762992 0.3866538 0.4027968 0.4165929 0.4606124 0.4647283 0.4912032 0.4984659 0.5119122 0.5143326 0.5519525 0.5539945 0.6678757 0.6754213 0.6987595 0.7198061 0.7856595 0.7897799 0.8601174 0.8801138 1.0175920 1.0401811 1.0723747 1.1027693 1.1622280 1.2258159 1.2752472 1.2910109 1.3397890 1.3568878 1.4262122 1.4449024 1.4881967 1.5464851 1.5502869 1.6100299 1.7168215 1.7253461 1.7401499 1.7604322 1.8172058 1.8435371 1.8913409 1.9018168 1.9370802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.31111 3143 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141845 -6.5141785 -6.5141652 -6.5141594 -6.5119856 -6.5119819 -6.5116692 -6.5116649 -6.5045756 -6.5045688 -6.5044994 -6.5044909 -5.7618689 -5.7618686 -3.3045303 -3.3045301 -3.2771543 -3.2771537 -3.2564399 -3.2564396 -1.5120547 -1.5120119 -1.5106786 -1.5105615 -1.5071227 -1.5069636 -1.5042953 -1.5042616 -1.5037579 -1.5036811 -1.5033558 -1.5032651 -1.5023417 -1.5022509 -1.5006503 -1.5006065 -1.4987970 -1.4987322 -1.4968922 -1.4968263 -0.1569024 -0.1369168 -0.0209716 -0.0113010 0.2809513 0.2881807 0.3671729 0.3759881 0.3905497 0.3992560 0.4532546 0.4570218 0.4916509 0.4980699 0.5072322 0.5091808 0.5523078 0.5547497 0.6641609 0.6695299 0.7002438 0.7215726 0.7837752 0.7917137 0.8591658 0.8796160 1.0190515 1.0413289 1.0699099 1.0991658 1.1398678 1.2009456 1.2709250 1.2870276 1.3294766 1.3438436 1.4062630 1.4212925 1.4651638 1.5237942 1.5556189 1.6155455 1.7006897 1.7215708 1.7731902 1.7860279 1.8245107 1.8340527 1.9297424 1.9343929 1.9575608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8575.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.33333 3144 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141968 -6.5141937 -6.5141674 -6.5141652 -6.5119831 -6.5119793 -6.5116694 -6.5116653 -6.5045754 -6.5045705 -6.5044949 -6.5044881 -5.7618646 -5.7618643 -3.3046069 -3.3046063 -3.2771469 -3.2771464 -3.2564336 -3.2564333 -1.5117802 -1.5117322 -1.5108318 -1.5106937 -1.5072597 -1.5071607 -1.5042115 -1.5041370 -1.5037672 -1.5036675 -1.5032074 -1.5031792 -1.5022878 -1.5021878 -1.5003989 -1.5003432 -1.4987567 -1.4986818 -1.4968904 -1.4968240 -0.1440260 -0.1248448 -0.0095399 -0.0007794 0.2789889 0.2871874 0.3606667 0.3653185 0.3814175 0.3831994 0.4462435 0.4495574 0.4915711 0.4960431 0.5044242 0.5047469 0.5522032 0.5554403 0.6616468 0.6657138 0.7036603 0.7232176 0.7802155 0.7952361 0.8586131 0.8809763 1.0217242 1.0435920 1.0654516 1.0939059 1.1242725 1.1790983 1.2618679 1.2765426 1.3171990 1.3413140 1.3899995 1.4034496 1.4428232 1.4998179 1.5634472 1.6223720 1.6759321 1.6981710 1.7966022 1.8126544 1.8314655 1.8569478 1.9440707 1.9711298 1.9866041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.35556 3145 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142039 -6.5141737 -6.5141698 -6.5119789 -6.5119777 -6.5116666 -6.5116643 -6.5045739 -6.5045698 -6.5044918 -6.5044831 -5.7618606 -5.7618603 -3.3046777 -3.3046768 -3.2771403 -3.2771392 -3.2564280 -3.2564268 -1.5115652 -1.5114866 -1.5109030 -1.5107959 -1.5073872 -1.5073211 -1.5042837 -1.5042240 -1.5038650 -1.5038085 -1.5028099 -1.5027810 -1.5022028 -1.5021196 -1.5001129 -1.5000787 -1.4986872 -1.4986453 -1.4968620 -1.4967994 -0.1307908 -0.1126166 0.0018090 0.0094262 0.2710152 0.2813806 0.3510743 0.3606769 0.3643630 0.3820183 0.4401329 0.4429843 0.4900398 0.4924951 0.5017602 0.5033603 0.5517723 0.5557413 0.6604418 0.6636973 0.7071818 0.7233433 0.7769164 0.8004517 0.8590899 0.8835181 1.0257211 1.0440057 1.0587403 1.0857794 1.1174950 1.1614384 1.2526385 1.2602075 1.3057471 1.3363224 1.3761057 1.3969333 1.4244091 1.4767434 1.5725332 1.6274889 1.6533537 1.6741178 1.7945517 1.8028214 1.8773088 1.8978958 1.9553264 1.9945352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.37778 3146 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142148 -6.5142107 -6.5141788 -6.5141771 -6.5119790 -6.5119778 -6.5116683 -6.5116660 -6.5045755 -6.5045715 -6.5044906 -6.5044826 -5.7618570 -5.7618569 -3.3047409 -3.3047406 -3.2771347 -3.2771338 -3.2564230 -3.2564223 -1.5114922 -1.5113506 -1.5109481 -1.5108288 -1.5075375 -1.5074914 -1.5044050 -1.5043489 -1.5040148 -1.5039757 -1.5024426 -1.5024112 -1.5020904 -1.5020360 -1.4998865 -1.4998294 -1.4986654 -1.4986263 -1.4968797 -1.4968345 -0.1174314 -0.1005389 0.0126868 0.0188768 0.2599293 0.2720352 0.3342482 0.3460937 0.3666893 0.3868150 0.4351817 0.4375831 0.4866321 0.4884990 0.5003336 0.5027580 0.5510830 0.5555420 0.6602596 0.6630017 0.7091814 0.7216896 0.7756509 0.8078791 0.8604054 0.8862388 1.0303406 1.0355728 1.0584703 1.0741788 1.1179371 1.1482305 1.2408184 1.2469062 1.2935302 1.3240781 1.3638386 1.3976304 1.4151245 1.4571693 1.5817565 1.6180926 1.6413819 1.6561417 1.7799661 1.7963714 1.9236799 1.9338248 1.9714355 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.40000 3147 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142182 -6.5141837 -6.5141823 -6.5119782 -6.5119749 -6.5116682 -6.5116655 -6.5045756 -6.5045709 -6.5044881 -6.5044800 -5.7618539 -5.7618538 -3.3047955 -3.3047953 -3.2771296 -3.2771284 -3.2564184 -3.2564177 -1.5114986 -1.5113551 -1.5108701 -1.5107584 -1.5076480 -1.5076106 -1.5045016 -1.5044567 -1.5041399 -1.5041096 -1.5022821 -1.5021822 -1.5018370 -1.5018072 -1.4996428 -1.4996112 -1.4986217 -1.4985947 -1.4968873 -1.4968397 -0.1042749 -0.0890420 0.0225991 0.0270557 0.2489242 0.2620086 0.3162609 0.3278153 0.3758050 0.3947676 0.4314142 0.4333260 0.4820607 0.4841435 0.4997212 0.5020572 0.5502580 0.5548679 0.6607393 0.6631566 0.7087795 0.7186994 0.7779590 0.8174146 0.8614732 0.8882896 1.0226037 1.0360557 1.0572625 1.0655057 1.1219283 1.1391611 1.2241065 1.2407164 1.2828275 1.3088580 1.3487629 1.3954947 1.4175056 1.4469594 1.5861797 1.5996201 1.6252404 1.6586759 1.7637628 1.7883348 1.9531942 1.9654723 1.9959491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.42222 3148 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142243 -6.5141927 -6.5141863 -6.5119773 -6.5119753 -6.5116692 -6.5116670 -6.5045770 -6.5045714 -6.5044864 -6.5044799 -5.7618515 -5.7618513 -3.3048412 -3.3048405 -3.2771253 -3.2771249 -3.2564145 -3.2564142 -1.5115426 -1.5114373 -1.5107798 -1.5106761 -1.5077516 -1.5077441 -1.5045905 -1.5045489 -1.5043072 -1.5041721 -1.5022459 -1.5021159 -1.5015655 -1.5015446 -1.4994725 -1.4994390 -1.4986239 -1.4985799 -1.4968990 -1.4968617 -0.0917787 -0.0787217 0.0309806 0.0334682 0.2402915 0.2537927 0.2983064 0.3098195 0.3863755 0.4041615 0.4287204 0.4300537 0.4768028 0.4792951 0.4993177 0.5011817 0.5494652 0.5538395 0.6615426 0.6637646 0.7066557 0.7148158 0.7841391 0.8283647 0.8607065 0.8891927 1.0122551 1.0397340 1.0450518 1.0686968 1.1268338 1.1341411 1.2098553 1.2328854 1.2762891 1.2966853 1.3316824 1.3835547 1.4275211 1.4507220 1.5699034 1.5879637 1.6195528 1.6664537 1.7486074 1.7783587 1.9637382 1.9926510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.44444 3149 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142310 -6.5141962 -6.5141947 -6.5119769 -6.5119743 -6.5116693 -6.5116669 -6.5045770 -6.5045714 -6.5044842 -6.5044790 -5.7618495 -5.7618494 -3.3048760 -3.3048758 -3.2771219 -3.2771216 -3.2564114 -3.2564113 -1.5116051 -1.5115008 -1.5106947 -1.5105888 -1.5078564 -1.5078214 -1.5046239 -1.5046164 -1.5043550 -1.5043336 -1.5022049 -1.5020919 -1.5013511 -1.5013229 -1.4993271 -1.4993091 -1.4985971 -1.4985617 -1.4968965 -1.4968477 -0.0805716 -0.0703590 0.0372685 0.0378925 0.2354280 0.2491224 0.2814254 0.2928257 0.3970550 0.4136713 0.4269883 0.4276478 0.4711137 0.4739737 0.4989556 0.5002475 0.5488690 0.5526607 0.6624089 0.6645173 0.7042366 0.7106529 0.7931847 0.8395418 0.8571023 0.8887441 1.0048121 1.0342738 1.0409456 1.0730874 1.1288049 1.1351891 1.1993672 1.2225137 1.2709624 1.2941673 1.3153435 1.3661811 1.4415506 1.4625781 1.5487112 1.5688071 1.6283850 1.6726066 1.7367976 1.7671724 1.9720598 1.9990969 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.46667 3150 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142317 -6.5141980 -6.5141971 -6.5119756 -6.5119738 -6.5116689 -6.5116659 -6.5045771 -6.5045720 -6.5044824 -6.5044792 -5.7618482 -5.7618481 -3.3048993 -3.3048992 -3.2771197 -3.2771193 -3.2564096 -3.2564092 -1.5116373 -1.5115574 -1.5106281 -1.5105164 -1.5078748 -1.5078446 -1.5046690 -1.5046310 -1.5044114 -1.5043824 -1.5021941 -1.5020744 -1.5011868 -1.5011634 -1.4992208 -1.4992056 -1.4986128 -1.4985663 -1.4968871 -1.4968558 -0.0714678 -0.0648655 0.0401768 0.0414971 0.2348008 0.2488918 0.2667992 0.2777246 0.4064687 0.4214208 0.4260399 0.4265789 0.4657193 0.4685456 0.4986897 0.4994360 0.5485586 0.5515818 0.6631210 0.6651703 0.7025345 0.7070154 0.8034328 0.8459317 0.8546887 0.8867095 1.0000980 1.0272289 1.0399693 1.0774001 1.1272007 1.1408873 1.1928705 1.2122111 1.2659768 1.3013754 1.3019959 1.3479459 1.4575335 1.4762959 1.5297105 1.5483950 1.6404276 1.6733659 1.7316833 1.7556757 1.9795910 1.9975713 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.48889 3151 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142326 -6.5142002 -6.5141971 -6.5119765 -6.5119711 -6.5116674 -6.5116659 -6.5045760 -6.5045733 -6.5044827 -6.5044780 -5.7618475 -5.7618475 -3.3049114 -3.3049108 -3.2771183 -3.2771182 -3.2564087 -3.2564082 -1.5116206 -1.5116172 -1.5105808 -1.5104861 -1.5078681 -1.5078533 -1.5046737 -1.5046503 -1.5044382 -1.5044031 -1.5021690 -1.5020542 -1.5011012 -1.5010893 -1.4991875 -1.4991280 -1.4986418 -1.4985637 -1.4968998 -1.4968443 -0.0654031 -0.0630520 0.0411777 0.0434074 0.2371818 0.2523245 0.2568677 0.2661152 0.4125487 0.4233661 0.4255375 0.4290673 0.4623509 0.4643413 0.4986149 0.4988966 0.5484879 0.5508952 0.6635225 0.6655433 0.7019100 0.7047026 0.8118716 0.8410879 0.8603797 0.8838837 0.9977892 1.0239654 1.0387158 1.0802578 1.1257107 1.1454276 1.1898435 1.2054181 1.2638839 1.2937205 1.3136610 1.3310056 1.4733465 1.4835376 1.5201661 1.5301449 1.6518439 1.6679228 1.7341843 1.7454554 1.9860975 1.9935870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 1264.114 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.00000 3152 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140939 -6.5140859 -6.5140749 -6.5140636 -6.5120027 -6.5119995 -6.5116844 -6.5116812 -6.5045902 -6.5045854 -6.5045303 -6.5045175 -5.7619165 -5.7619158 -3.3036970 -3.3036967 -3.2772344 -3.2772336 -3.2565124 -3.2565118 -1.5162034 -1.5161726 -1.5102960 -1.5102178 -1.5085291 -1.5083593 -1.5054957 -1.5053512 -1.5036929 -1.5035743 -1.5026182 -1.5024420 -1.5018723 -1.5018381 -1.5013496 -1.5013029 -1.4992268 -1.4991447 -1.4969066 -1.4968054 -0.2477907 -0.2249585 -0.1203054 -0.1052453 0.2219140 0.2386785 0.4003873 0.4373883 0.4946125 0.4954139 0.4962743 0.4991955 0.5109763 0.5115368 0.5130740 0.5196407 0.5467150 0.5514620 0.7308848 0.7433220 0.8436449 0.8609313 0.8697780 0.8930803 0.9656771 0.9831795 0.9912750 1.0359126 1.1566630 1.1634536 1.2242421 1.2321063 1.3192643 1.3286896 1.4368700 1.4385219 1.4483196 1.4887415 1.4966021 1.5102432 1.6358091 1.6358365 1.6680578 1.6881451 1.7588934 1.7860541 1.7992372 1.8229999 1.8376866 1.8734713 1.8921059 1.8962306 1.9069673 1.9229972 1.9276783 1.9438972 1.9947422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7590.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.02222 3153 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140885 -6.5140795 -6.5140716 -6.5120020 -6.5120002 -6.5116836 -6.5116799 -6.5045887 -6.5045848 -6.5045302 -6.5045171 -5.7619161 -5.7619155 -3.3037040 -3.3037029 -3.2772336 -3.2772330 -3.2565121 -3.2565113 -1.5162056 -1.5161520 -1.5102623 -1.5102293 -1.5085590 -1.5083927 -1.5054909 -1.5053836 -1.5036923 -1.5035736 -1.5026055 -1.5024333 -1.5019221 -1.5019129 -1.5013696 -1.5013234 -1.4992261 -1.4991409 -1.4968849 -1.4967928 -0.2472864 -0.2244677 -0.1198088 -0.1047637 0.2223939 0.2391378 0.4004257 0.4372633 0.4913534 0.4945265 0.4981821 0.5007002 0.5096338 0.5101842 0.5151636 0.5209650 0.5468771 0.5514967 0.7310107 0.7434413 0.8422852 0.8566294 0.8694198 0.8878948 0.9593619 0.9767435 0.9923528 1.0367293 1.1640437 1.1705554 1.2249519 1.2329418 1.3229175 1.3308580 1.4228273 1.4299675 1.4462135 1.4919978 1.5088166 1.5221201 1.6073858 1.6522906 1.6620870 1.6927042 1.7531029 1.7758218 1.7950686 1.8261502 1.8515347 1.8727726 1.8824760 1.9026385 1.9064714 1.9244269 1.9378574 1.9471167 1.9955850 1.9993443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 1273.610 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.04444 3154 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140875 -6.5140809 -6.5140757 -6.5120002 -6.5119981 -6.5116821 -6.5116785 -6.5045866 -6.5045834 -6.5045295 -6.5045141 -5.7619152 -5.7619144 -3.3037217 -3.3037199 -3.2772318 -3.2772304 -3.2565103 -3.2565093 -1.5160982 -1.5160530 -1.5101550 -1.5100779 -1.5085715 -1.5084414 -1.5054887 -1.5054048 -1.5036586 -1.5035272 -1.5025823 -1.5023978 -1.5019438 -1.5019279 -1.5013811 -1.5013746 -1.4992073 -1.4991219 -1.4968725 -1.4967637 -0.2457744 -0.2229966 -0.1183198 -0.1033199 0.2238303 0.2405118 0.4005271 0.4368633 0.4875090 0.4918404 0.5003573 0.5026238 0.5078348 0.5085146 0.5181972 0.5237848 0.5473582 0.5515928 0.7313529 0.7437501 0.8336223 0.8496989 0.8647902 0.8777474 0.9426708 0.9597191 0.9946353 1.0387233 1.1834091 1.1883580 1.2276989 1.2359142 1.3308992 1.3328417 1.4069166 1.4087714 1.4480238 1.4940171 1.5281815 1.5410136 1.5885414 1.6263868 1.6728878 1.6939041 1.7417595 1.7572046 1.7888611 1.8313478 1.8674617 1.8727314 1.8781089 1.9032335 1.9120112 1.9399408 1.9473420 1.9579234 1.9918475 1.9996477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3276.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.06667 3155 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140861 -6.5140819 -6.5140771 -6.5119981 -6.5119970 -6.5116814 -6.5116755 -6.5045847 -6.5045814 -6.5045276 -6.5045126 -5.7619135 -5.7619128 -3.3037502 -3.3037481 -3.2772290 -3.2772276 -3.2565077 -3.2565061 -1.5159151 -1.5158886 -1.5099123 -1.5098534 -1.5086110 -1.5084861 -1.5055234 -1.5054255 -1.5035896 -1.5034745 -1.5025577 -1.5023752 -1.5019708 -1.5019624 -1.5014389 -1.5013792 -1.4991693 -1.4991008 -1.4968483 -1.4967637 -0.2432575 -0.2205487 -0.1158418 -0.1009179 0.2262119 0.2427867 0.4006386 0.4361015 0.4837287 0.4891573 0.5006420 0.5033593 0.5065496 0.5085935 0.5213697 0.5268492 0.5480814 0.5517105 0.7318092 0.7440524 0.8146348 0.8402424 0.8538360 0.8744596 0.9197621 0.9359147 0.9972669 1.0411343 1.2035988 1.2088353 1.2359916 1.2457036 1.3244150 1.3326769 1.3980718 1.4069268 1.4522911 1.4968174 1.5179222 1.5548901 1.5924839 1.6060581 1.6596555 1.6945339 1.7318259 1.7416410 1.7845981 1.8292823 1.8613749 1.8799877 1.8837855 1.9139479 1.9231134 1.9508201 1.9550663 1.9798011 1.9929844 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)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.22727 0.08889 3156 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140924 -6.5140880 -6.5140848 -6.5140819 -6.5119983 -6.5119922 -6.5116781 -6.5116714 -6.5045811 -6.5045759 -6.5045256 -6.5045124 -5.7619110 -5.7619106 -3.3037883 -3.3037882 -3.2772244 -3.2772238 -3.2565030 -3.2565026 -1.5156967 -1.5155750 -1.5096069 -1.5095940 -1.5087117 -1.5085613 -1.5055447 -1.5054506 -1.5035046 -1.5033822 -1.5025205 -1.5023272 -1.5020135 -1.5019941 -1.5014836 -1.5014502 -1.4991513 -1.4990539 -1.4968120 -1.4967500 -0.2397409 -0.2171300 -0.1123805 -0.0975642 0.2295203 0.2459382 0.4006737 0.4348572 0.4802766 0.4866708 0.4990296 0.5016550 0.5075568 0.5098711 0.5244040 0.5294621 0.5487593 0.5519141 0.7321028 0.7437683 0.7920326 0.8179080 0.8515390 0.8721382 0.8955480 0.9084723 0.9999460 1.0435080 1.2076189 1.2200772 1.2580031 1.2697395 1.3096804 1.3218610 1.4049129 1.4162028 1.4609735 1.4970856 1.5022175 1.5436565 1.5910215 1.6034340 1.6481620 1.6809378 1.7293686 1.7399579 1.7780623 1.8227267 1.8530878 1.8850763 1.8875973 1.9248657 1.9387947 1.9595272 1.9654925 1.9985533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.11111 3157 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140967 -6.5140933 -6.5140903 -6.5140873 -6.5119975 -6.5119947 -6.5116775 -6.5116709 -6.5045802 -6.5045765 -6.5045252 -6.5045118 -5.7619082 -5.7619078 -3.3038380 -3.3038378 -3.2772197 -3.2772192 -3.2564990 -3.2564984 -1.5153523 -1.5152851 -1.5093077 -1.5092469 -1.5088223 -1.5087103 -1.5056477 -1.5055168 -1.5034095 -1.5033185 -1.5024977 -1.5023183 -1.5020585 -1.5020325 -1.5016163 -1.5015737 -1.4991281 -1.4990297 -1.4968194 -1.4967802 -0.2352319 -0.2127495 -0.1079445 -0.0932705 0.2337243 0.2499288 0.4005214 0.4329913 0.4773326 0.4844398 0.4964946 0.4991472 0.5090664 0.5111775 0.5270222 0.5311586 0.5487447 0.5524638 0.7312621 0.7412317 0.7711715 0.7940614 0.8486258 0.8593831 0.8800346 0.8831901 1.0026050 1.0456275 1.2007236 1.2170901 1.2778768 1.2901669 1.3084505 1.3232956 1.4090678 1.4181075 1.4755158 1.4858924 1.5142241 1.5239098 1.5764846 1.5927567 1.6403764 1.6603898 1.7386438 1.7575500 1.7675343 1.8116698 1.8452665 1.8884276 1.8899936 1.9317403 1.9523756 1.9624010 1.9888903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.13333 3158 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141001 -6.5140983 -6.5140937 -6.5119939 -6.5119919 -6.5116737 -6.5116703 -6.5045775 -6.5045751 -6.5045215 -6.5045092 -5.7619049 -5.7619044 -3.3038970 -3.3038963 -3.2772141 -3.2772129 -3.2564936 -3.2564934 -1.5150189 -1.5149673 -1.5091015 -1.5090344 -1.5087018 -1.5086829 -1.5057557 -1.5056443 -1.5033318 -1.5032392 -1.5024733 -1.5023523 -1.5020983 -1.5020405 -1.5017377 -1.5016907 -1.4990862 -1.4989945 -1.4968164 -1.4967201 -0.2297406 -0.2074197 -0.1025454 -0.0880497 0.2387822 0.2547048 0.4000459 0.4303932 0.4749666 0.4823650 0.4934262 0.4964058 0.5100905 0.5117752 0.5289109 0.5317322 0.5477591 0.5531586 0.7250280 0.7348633 0.7571143 0.7753025 0.8281697 0.8442119 0.8610596 0.8821971 1.0052090 1.0473036 1.1857183 1.2053184 1.2770758 1.2866562 1.3407660 1.3488436 1.3935095 1.4178800 1.4761248 1.4875648 1.5210258 1.5325492 1.5632292 1.5780901 1.6209776 1.6393508 1.7424867 1.7721206 1.7832049 1.8008520 1.8405576 1.8876553 1.8941912 1.9291662 1.9593237 1.9749480 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.15556 3159 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141102 -6.5141071 -6.5141024 -6.5119951 -6.5119941 -6.5116744 -6.5116717 -6.5045787 -6.5045755 -6.5045216 -6.5045102 -5.7619012 -5.7619006 -3.3039645 -3.3039635 -3.2772082 -3.2772068 -3.2564887 -3.2564884 -1.5146778 -1.5146314 -1.5092543 -1.5091406 -1.5083002 -1.5082812 -1.5059034 -1.5058036 -1.5032736 -1.5031993 -1.5025551 -1.5025039 -1.5021192 -1.5020241 -1.5018793 -1.5018568 -1.4990811 -1.4989973 -1.4968516 -1.4967410 -0.2232815 -0.2011575 -0.0962007 -0.0819225 0.2446314 0.2601857 0.3990995 0.4269980 0.4730486 0.4799810 0.4900024 0.4934265 0.5097629 0.5109617 0.5296885 0.5314212 0.5462673 0.5532973 0.7108849 0.7259567 0.7484441 0.7670180 0.8021132 0.8187384 0.8594654 0.8832190 1.0076473 1.0482393 1.1657912 1.1877913 1.2767856 1.2846633 1.3457747 1.3743608 1.3975992 1.4094017 1.4710824 1.4907988 1.5177719 1.5317206 1.5759879 1.5848314 1.5995088 1.6183738 1.7234120 1.7704540 1.8051007 1.8261743 1.8433038 1.8861099 1.8973892 1.9206703 1.9546147 1.9924248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.17778 3160 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141218 -6.5141181 -6.5141159 -6.5141107 -6.5119937 -6.5119917 -6.5116730 -6.5116702 -6.5045776 -6.5045734 -6.5045191 -6.5045084 -5.7618971 -5.7618965 -3.3040379 -3.3040367 -3.2772007 -3.2772006 -3.2564828 -3.2564821 -1.5142893 -1.5142378 -1.5094289 -1.5092988 -1.5077961 -1.5077792 -1.5060222 -1.5059345 -1.5031975 -1.5031601 -1.5026595 -1.5026025 -1.5021443 -1.5020911 -1.5019360 -1.5018511 -1.4990440 -1.4989830 -1.4968372 -1.4967368 -0.2158719 -0.1939846 -0.0889311 -0.0749150 0.2511834 0.2662591 0.3975318 0.4227787 0.4711033 0.4761404 0.4865692 0.4901029 0.5066394 0.5085363 0.5293177 0.5307063 0.5449818 0.5525201 0.6968837 0.7135737 0.7426149 0.7638314 0.7799362 0.7949288 0.8605426 0.8845360 1.0097046 1.0479813 1.1446736 1.1686708 1.2792371 1.2853393 1.3190996 1.3723571 1.4061405 1.4176330 1.4826473 1.4947408 1.5094535 1.5186451 1.5646654 1.5888842 1.6161816 1.6244105 1.7058332 1.7483009 1.8283781 1.8500303 1.8720129 1.8828475 1.8997377 1.9088472 1.9481855 1.9978695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.20000 3161 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141345 -6.5141279 -6.5141184 -6.5141156 -6.5119927 -6.5119897 -6.5116727 -6.5116694 -6.5045754 -6.5045723 -6.5045161 -6.5045063 -5.7618925 -5.7618921 -3.3041155 -3.3041148 -3.2771933 -3.2771929 -3.2564759 -3.2564754 -1.5138916 -1.5138404 -1.5096379 -1.5094686 -1.5072425 -1.5072110 -1.5061647 -1.5060578 -1.5032142 -1.5031499 -1.5027438 -1.5026915 -1.5022608 -1.5021666 -1.5018069 -1.5017177 -1.4990050 -1.4989376 -1.4968410 -1.4967425 -0.2075360 -0.1859304 -0.0807666 -0.0670641 0.2583018 0.2727501 0.3951927 0.4176989 0.4674715 0.4693897 0.4834638 0.4862834 0.5018023 0.5037621 0.5281231 0.5295789 0.5444259 0.5510968 0.6862871 0.7023920 0.7335651 0.7532243 0.7706884 0.7797398 0.8619321 0.8856339 1.0110240 1.0459917 1.1250706 1.1512314 1.2771400 1.2833329 1.2997507 1.3453206 1.4016922 1.4202223 1.4798336 1.5026606 1.5191098 1.5289276 1.5436903 1.5731312 1.6354773 1.6558471 1.7074210 1.7294634 1.8332004 1.8689427 1.8813910 1.8919931 1.8965277 1.9205358 1.9484683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.22222 3162 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141477 -6.5141369 -6.5141305 -6.5141241 -6.5119912 -6.5119874 -6.5116714 -6.5116672 -6.5045740 -6.5045692 -6.5045115 -6.5045034 -5.7618878 -5.7618874 -3.3041975 -3.3041969 -3.2771856 -3.2771843 -3.2564683 -3.2564677 -1.5135047 -1.5134587 -1.5098401 -1.5096907 -1.5067885 -1.5067124 -1.5062488 -1.5061167 -1.5033005 -1.5032124 -1.5027934 -1.5027356 -1.5023954 -1.5022289 -1.5016186 -1.5015490 -1.4989408 -1.4988836 -1.4968388 -1.4967472 -0.1983045 -0.1770328 -0.0717467 -0.0584180 0.2657715 0.2793876 0.3919302 0.4116519 0.4563167 0.4622314 0.4798848 0.4825410 0.4970120 0.4983658 0.5257395 0.5276838 0.5447442 0.5498080 0.6791147 0.6937708 0.7204232 0.7381191 0.7689398 0.7765325 0.8631320 0.8861411 1.0111603 1.0419817 1.1088133 1.1373478 1.2500460 1.2867719 1.2998041 1.3155666 1.3878841 1.4073756 1.4644626 1.4921523 1.5172181 1.5505998 1.5604591 1.5712080 1.6354278 1.6716456 1.7301334 1.7405373 1.8359223 1.8543444 1.8728773 1.8835459 1.9134801 1.9573875 1.9649013 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)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.24444 3163 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141546 -6.5141482 -6.5141398 -6.5141346 -6.5119883 -6.5119861 -6.5116706 -6.5116674 -6.5045707 -6.5045697 -6.5045097 -6.5045008 -5.7618830 -5.7618827 -3.3042816 -3.3042813 -3.2771772 -3.2771764 -3.2564613 -3.2564604 -1.5130972 -1.5130356 -1.5100324 -1.5099487 -1.5067148 -1.5065790 -1.5058862 -1.5058275 -1.5034508 -1.5033442 -1.5028447 -1.5028031 -1.5024835 -1.5023194 -1.5014277 -1.5013333 -1.4988842 -1.4988336 -1.4968616 -1.4967580 -0.1882182 -0.1673415 -0.0619248 -0.0490433 0.2732250 0.2857292 0.3876225 0.4044312 0.4406062 0.4510990 0.4748188 0.4790444 0.4914340 0.4968029 0.5218451 0.5243431 0.5458369 0.5493923 0.6741087 0.6862043 0.7092010 0.7268910 0.7698501 0.7778429 0.8638336 0.8857750 1.0098178 1.0364861 1.0969555 1.1274226 1.2203903 1.2812931 1.2916814 1.3027252 1.3733769 1.3885135 1.4453819 1.4746306 1.5070032 1.5552642 1.5639054 1.5999028 1.6533996 1.6663508 1.7647149 1.7741532 1.8374061 1.8389925 1.8572953 1.8723185 1.9256118 1.9850483 1.9913640 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)) : 0.140 3337.168 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.26667 3164 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141646 -6.5141590 -6.5141435 -6.5141406 -6.5119881 -6.5119856 -6.5116668 -6.5116664 -6.5045688 -6.5045660 -6.5045071 -6.5044992 -5.7618782 -5.7618780 -3.3043662 -3.3043656 -3.2771691 -3.2771684 -3.2564537 -3.2564534 -1.5126845 -1.5126455 -1.5102722 -1.5101838 -1.5068467 -1.5067007 -1.5052574 -1.5052232 -1.5035808 -1.5035156 -1.5029864 -1.5029307 -1.5024513 -1.5023237 -1.5011327 -1.5011025 -1.4988360 -1.4987799 -1.4968587 -1.4968126 -0.1773308 -0.1569231 -0.0513724 -0.0390280 0.2799997 0.2910606 0.3822588 0.3957928 0.4237328 0.4359503 0.4687922 0.4735439 0.4891333 0.4964859 0.5166891 0.5195672 0.5474081 0.5500043 0.6697503 0.6785827 0.7031093 0.7219668 0.7722939 0.7798074 0.8637879 0.8844886 1.0073055 1.0310018 1.0894576 1.1203775 1.1920914 1.2536858 1.2861702 1.3022212 1.3602243 1.3732871 1.4253054 1.4516411 1.5041161 1.5483925 1.5571379 1.6064239 1.6831955 1.6945763 1.7834106 1.7933273 1.8330433 1.8454409 1.8587130 1.8605151 1.9344197 1.9971145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.28889 3165 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141699 -6.5141565 -6.5141523 -6.5119865 -6.5119828 -6.5116662 -6.5116647 -6.5045694 -6.5045654 -6.5045037 -6.5044968 -5.7618735 -5.7618732 -3.3044500 -3.3044495 -3.2771610 -3.2771605 -3.2564467 -3.2564463 -1.5123338 -1.5122939 -1.5104714 -1.5103560 -1.5069532 -1.5068532 -1.5047576 -1.5046981 -1.5037044 -1.5036513 -1.5032067 -1.5031403 -1.5023965 -1.5022958 -1.5008858 -1.5008351 -1.4987732 -1.4987316 -1.4968772 -1.4968169 -0.1657123 -0.1458661 -0.0401881 -0.0284955 0.2848435 0.2943030 0.3761678 0.3858396 0.4081648 0.4188264 0.4620692 0.4663773 0.4890505 0.4964651 0.5112035 0.5140626 0.5491127 0.5513012 0.6656181 0.6718322 0.7020443 0.7219329 0.7749726 0.7818694 0.8628117 0.8827163 1.0047095 1.0271044 1.0848491 1.1142510 1.1667056 1.2257168 1.2767916 1.2952343 1.3461770 1.3681250 1.4081638 1.4293097 1.4986369 1.5349311 1.5550197 1.5947323 1.7248382 1.7372125 1.7670563 1.7890441 1.8317144 1.8414338 1.8804253 1.8916810 1.9439069 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6830.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.31111 3166 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141809 -6.5141778 -6.5141617 -6.5141590 -6.5119834 -6.5119793 -6.5116648 -6.5116637 -6.5045685 -6.5045623 -6.5045005 -6.5044941 -5.7618689 -5.7618686 -3.3045307 -3.3045299 -3.2771536 -3.2771529 -3.2564398 -3.2564391 -1.5120247 -1.5119784 -1.5106192 -1.5105019 -1.5071178 -1.5069804 -1.5043264 -1.5042513 -1.5037480 -1.5036415 -1.5033603 -1.5032772 -1.5023176 -1.5022067 -1.5006164 -1.5005610 -1.4987225 -1.4986779 -1.4968572 -1.4968196 -0.1534580 -0.1342894 -0.0285066 -0.0176134 0.2856195 0.2942361 0.3700317 0.3756010 0.3946375 0.4026151 0.4550719 0.4587007 0.4895128 0.4958615 0.5066294 0.5087471 0.5506846 0.5528666 0.6623743 0.6669377 0.7044368 0.7240960 0.7765052 0.7847408 0.8609201 0.8813827 1.0033004 1.0256673 1.0801335 1.1072101 1.1462567 1.1995635 1.2651061 1.2802517 1.3330972 1.3647152 1.3976410 1.4134982 1.4831803 1.5330466 1.5424952 1.5904262 1.7375419 1.7551479 1.7762897 1.7933095 1.8246524 1.8334343 1.9220907 1.9243420 1.9594568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.33333 3167 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141897 -6.5141681 -6.5141664 -6.5119818 -6.5119801 -6.5116660 -6.5116638 -6.5045712 -6.5045641 -6.5044989 -6.5044921 -5.7618646 -5.7618643 -3.3046075 -3.3046063 -3.2771467 -3.2771462 -3.2564335 -3.2564329 -1.5117788 -1.5117151 -1.5107737 -1.5106691 -1.5072699 -1.5071775 -1.5042289 -1.5041767 -1.5037874 -1.5036843 -1.5032086 -1.5031800 -1.5022720 -1.5021651 -1.5003649 -1.5003169 -1.4987391 -1.4986482 -1.4968748 -1.4968339 -0.1406943 -0.1223546 -0.0165156 -0.0066133 0.2804170 0.2899689 0.3605573 0.3691773 0.3797758 0.3943357 0.4484213 0.4513152 0.4895218 0.4937679 0.5038984 0.5045468 0.5519728 0.5543430 0.6604311 0.6640055 0.7086413 0.7262618 0.7763122 0.7892159 0.8586359 0.8812704 1.0038336 1.0266780 1.0713722 1.0987880 1.1327472 1.1758680 1.2537433 1.2611569 1.3188904 1.3535007 1.3943293 1.4102694 1.4638901 1.5220891 1.5386272 1.5947559 1.7138758 1.7349605 1.7946170 1.8101660 1.8329906 1.8547213 1.9422386 1.9621518 1.9848119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.35556 3168 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5142042 -6.5141744 -6.5141708 -6.5119791 -6.5119784 -6.5116673 -6.5116661 -6.5045727 -6.5045671 -6.5044962 -6.5044905 -5.7618606 -5.7618603 -3.3046782 -3.3046770 -3.2771402 -3.2771401 -3.2564278 -3.2564276 -1.5115965 -1.5115332 -1.5108522 -1.5107484 -1.5074149 -1.5073639 -1.5043375 -1.5042764 -1.5038914 -1.5038412 -1.5028250 -1.5027820 -1.5021971 -1.5020931 -1.5001238 -1.5000927 -1.4987196 -1.4986543 -1.4968938 -1.4968339 -0.1275963 -0.1102843 -0.0044718 0.0041920 0.2701380 0.2814896 0.3454624 0.3581369 0.3746547 0.3947529 0.4426108 0.4448021 0.4883363 0.4903745 0.5016030 0.5031185 0.5528956 0.5555024 0.6596962 0.6626785 0.7131804 0.7270644 0.7753037 0.7954397 0.8569072 0.8823947 1.0063529 1.0291925 1.0582522 1.0883733 1.1263333 1.1550326 1.2390116 1.2462095 1.3045101 1.3361747 1.3929713 1.4156977 1.4488359 1.5008168 1.5470680 1.6024601 1.6888566 1.7105138 1.7787706 1.8031674 1.8789589 1.8948366 1.9551388 1.9918234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.37778 3169 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142105 -6.5141790 -6.5141771 -6.5119787 -6.5119756 -6.5116677 -6.5116666 -6.5045738 -6.5045673 -6.5044946 -6.5044859 -5.7618570 -5.7618569 -3.3047411 -3.3047407 -3.2771347 -3.2771337 -3.2564230 -3.2564222 -1.5115236 -1.5113932 -1.5108732 -1.5107627 -1.5075562 -1.5075172 -1.5044415 -1.5043928 -1.5040308 -1.5039904 -1.5024586 -1.5024069 -1.5020356 -1.5020030 -1.4998861 -1.4998423 -1.4986925 -1.4986312 -1.4968799 -1.4968253 -0.1144043 -0.0983863 0.0072711 0.0143877 0.2576253 0.2704745 0.3277976 0.3399308 0.3805742 0.4001064 0.4378944 0.4394080 0.4857086 0.4865483 0.5003790 0.5026109 0.5534200 0.5562260 0.6598648 0.6624971 0.7163581 0.7262808 0.7749994 0.8035199 0.8562599 0.8841228 1.0103530 1.0294889 1.0473422 1.0751695 1.1243759 1.1373839 1.2203155 1.2366785 1.2932271 1.3188238 1.3847847 1.4219255 1.4450077 1.4834807 1.5570207 1.6112085 1.6644383 1.6856812 1.7599371 1.7917417 1.9253771 1.9306532 1.9726915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.40000 3170 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142182 -6.5141840 -6.5141828 -6.5119780 -6.5119751 -6.5116676 -6.5116666 -6.5045741 -6.5045674 -6.5044924 -6.5044841 -5.7618539 -5.7618538 -3.3047956 -3.3047955 -3.2771296 -3.2771287 -3.2564185 -3.2564177 -1.5115300 -1.5113983 -1.5108151 -1.5106876 -1.5076721 -1.5076384 -1.5045428 -1.5045030 -1.5041539 -1.5041220 -1.5023117 -1.5022043 -1.5017953 -1.5017658 -1.4996428 -1.4996276 -1.4986605 -1.4986042 -1.4968863 -1.4968413 -0.1014528 -0.0870874 0.0182447 0.0234641 0.2455250 0.2593132 0.3091762 0.3212621 0.3894222 0.4080564 0.4343200 0.4351078 0.4818925 0.4827181 0.4998933 0.5020760 0.5535952 0.5564816 0.6606010 0.6630188 0.7166256 0.7245771 0.7771420 0.8132648 0.8562377 0.8855952 1.0146770 1.0215218 1.0471520 1.0608065 1.1207553 1.1259313 1.2036666 1.2258263 1.2864103 1.3059590 1.3689386 1.4202389 1.4519194 1.4774963 1.5678188 1.6182724 1.6427068 1.6614139 1.7416829 1.7781232 1.9520367 1.9681628 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6830.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.42222 3171 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142252 -6.5141895 -6.5141890 -6.5119777 -6.5119746 -6.5116694 -6.5116668 -6.5045750 -6.5045678 -6.5044905 -6.5044830 -5.7618514 -5.7618513 -3.3048411 -3.3048409 -3.2771254 -3.2771246 -3.2564148 -3.2564140 -1.5115869 -1.5114624 -1.5107230 -1.5106033 -1.5077885 -1.5077731 -1.5046293 -1.5046062 -1.5042793 -1.5042313 -1.5022491 -1.5021376 -1.5015306 -1.5015055 -1.4994646 -1.4994521 -1.4986572 -1.4985996 -1.4968924 -1.4968574 -0.0892045 -0.0769696 0.0278757 0.0308841 0.2357812 0.2500802 0.2908326 0.3030653 0.3993448 0.4171531 0.4316731 0.4319580 0.4773868 0.4786400 0.4996033 0.5013631 0.5535358 0.5563229 0.6615950 0.6638883 0.7144913 0.7220101 0.7826442 0.8240567 0.8555951 0.8861090 1.0106439 1.0195219 1.0473644 1.0517321 1.1113368 1.1233772 1.1901985 1.2132865 1.2808127 1.3028756 1.3505252 1.4070365 1.4648213 1.4851894 1.5783782 1.6108283 1.6331740 1.6413201 1.7253133 1.7634586 1.9647475 1.9989530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.44444 3172 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142313 -6.5142284 -6.5141955 -6.5141904 -6.5119769 -6.5119754 -6.5116683 -6.5116665 -6.5045742 -6.5045679 -6.5044889 -6.5044821 -5.7618495 -5.7618493 -3.3048761 -3.3048750 -3.2771220 -3.2771213 -3.2564116 -3.2564110 -1.5116205 -1.5115427 -1.5106389 -1.5105309 -1.5078565 -1.5078379 -1.5046882 -1.5046536 -1.5043601 -1.5042705 -1.5022104 -1.5020825 -1.5013092 -1.5012846 -1.4993270 -1.4993083 -1.4986274 -1.4985574 -1.4969018 -1.4968901 -0.0782858 -0.0687805 0.0355606 0.0362495 0.2296886 0.2443411 0.2738623 0.2860975 0.4090675 0.4262075 0.4291756 0.4307781 0.4724601 0.4741373 0.4993314 0.5005584 0.5533933 0.5558877 0.6626031 0.6648168 0.7118588 0.7186125 0.7908358 0.8347786 0.8532179 0.8853726 1.0033916 1.0212042 1.0372133 1.0561895 1.1050909 1.1210648 1.1800245 1.2006970 1.2766586 1.3090604 1.3325449 1.3889492 1.4807510 1.4995484 1.5819990 1.5958150 1.6167785 1.6427370 1.7128515 1.7485657 1.9748141 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 87 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)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.46667 3173 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142329 -6.5141979 -6.5141960 -6.5119756 -6.5119735 -6.5116680 -6.5116639 -6.5045725 -6.5045666 -6.5044845 -6.5044802 -5.7618481 -5.7618481 -3.3048992 -3.3048989 -3.2771195 -3.2771188 -3.2564089 -3.2564083 -1.5116492 -1.5115995 -1.5105830 -1.5104658 -1.5079049 -1.5078859 -1.5047057 -1.5046873 -1.5043858 -1.5043492 -1.5021846 -1.5020526 -1.5011573 -1.5011302 -1.4992257 -1.4992080 -1.4985981 -1.4985038 -1.4968973 -1.4968538 -0.0694927 -0.0633808 0.0395008 0.0408275 0.2277381 0.2429361 0.2595558 0.2713194 0.4170636 0.4272913 0.4301809 0.4351771 0.4675651 0.4694000 0.4991108 0.4998172 0.5533029 0.5553679 0.6634152 0.6655737 0.7099414 0.7152938 0.7999547 0.8419535 0.8511184 0.8834317 0.9988200 1.0207795 1.0307924 1.0601265 1.1012723 1.1201391 1.1729579 1.1899626 1.2768984 1.3154475 1.3215469 1.3701258 1.4981597 1.5156577 1.5668884 1.5842061 1.6140662 1.6438645 1.7074959 1.7341937 1.9835971 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) : 0.0 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.48889 3174 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142321 -6.5141992 -6.5141966 -6.5119756 -6.5119719 -6.5116667 -6.5116650 -6.5045716 -6.5045678 -6.5044852 -6.5044803 -5.7618475 -5.7618474 -3.3049111 -3.3049106 -3.2771182 -3.2771179 -3.2564081 -3.2564078 -1.5116521 -1.5116254 -1.5105508 -1.5104324 -1.5079031 -1.5078846 -1.5047247 -1.5046872 -1.5044129 -1.5043792 -1.5021546 -1.5020328 -1.5010776 -1.5010600 -1.4991795 -1.4991517 -1.4985942 -1.4985158 -1.4969052 -1.4968568 -0.0637170 -0.0615212 0.0409507 0.0434641 0.2288137 0.2448493 0.2505193 0.2605991 0.4214382 0.4260744 0.4314845 0.4407079 0.4641311 0.4656011 0.4990335 0.4993146 0.5532898 0.5549937 0.6638678 0.6659957 0.7091115 0.7131470 0.8069533 0.8401520 0.8547638 0.8811905 0.9966803 1.0197437 1.0278945 1.0626454 1.0989020 1.1207473 1.1692938 1.1833355 1.2803736 1.3047633 1.3353341 1.3520464 1.5153929 1.5258113 1.5557344 1.5662955 1.6219815 1.6399704 1.7106747 1.7216148 1.9907456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.00000 3175 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140853 -6.5140752 -6.5140626 -6.5120067 -6.5120001 -6.5116791 -6.5116773 -6.5045885 -6.5045820 -6.5045297 -6.5045223 -5.7619164 -5.7619159 -3.3036969 -3.3036967 -3.2772340 -3.2772324 -3.2565120 -3.2565119 -1.5161683 -1.5161399 -1.5103098 -1.5102268 -1.5085182 -1.5083655 -1.5054594 -1.5053451 -1.5036725 -1.5035085 -1.5026835 -1.5025230 -1.5018202 -1.5017760 -1.5013789 -1.5013411 -1.4991758 -1.4990764 -1.4969774 -1.4968031 -0.2430679 -0.2212109 -0.1303117 -0.1143703 0.2384586 0.2565462 0.3993339 0.4349548 0.4903193 0.4915639 0.4936001 0.4950282 0.5123105 0.5126783 0.5141506 0.5192421 0.5435335 0.5491823 0.7188851 0.7282546 0.8394198 0.8616197 0.8661648 0.8975617 0.9565915 0.9759388 1.0040348 1.0519097 1.1574093 1.1644925 1.2411749 1.2508633 1.3236406 1.3298937 1.4230757 1.4507773 1.4624998 1.4630046 1.5134597 1.5286604 1.6361616 1.6372459 1.6656340 1.6857253 1.7475055 1.7663057 1.7819217 1.8021159 1.8335972 1.8616861 1.8788351 1.8922399 1.9086140 1.9092410 1.9289542 1.9441437 1.9884731 1.9994642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.02222 3176 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140856 -6.5140735 -6.5140672 -6.5120048 -6.5119998 -6.5116782 -6.5116762 -6.5045879 -6.5045805 -6.5045299 -6.5045200 -5.7619160 -5.7619155 -3.3037032 -3.3037018 -3.2772323 -3.2772318 -3.2565115 -3.2565107 -1.5161511 -1.5160839 -1.5102750 -1.5102085 -1.5085280 -1.5083875 -1.5054291 -1.5053649 -1.5036608 -1.5034872 -1.5026660 -1.5025005 -1.5018066 -1.5017940 -1.5013993 -1.5013604 -1.4991652 -1.4990674 -1.4969714 -1.4967934 -0.2425661 -0.2207239 -0.1298062 -0.1138812 0.2389211 0.2569879 0.3993740 0.4348249 0.4888562 0.4895551 0.4949037 0.4963757 0.5107302 0.5113605 0.5162490 0.5210266 0.5436726 0.5492241 0.7190174 0.7283964 0.8386903 0.8601219 0.8626119 0.8921011 0.9501591 0.9694137 1.0050098 1.0527972 1.1651347 1.1722519 1.2418252 1.2515075 1.3276280 1.3330533 1.4195165 1.4372915 1.4528337 1.4671639 1.5249106 1.5372889 1.6110933 1.6517295 1.6602726 1.6881401 1.7348131 1.7611322 1.7829131 1.8121978 1.8420095 1.8620447 1.8784987 1.8948715 1.8992981 1.9203546 1.9347143 1.9455539 1.9916885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.04444 3177 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140846 -6.5140809 -6.5140760 -6.5120038 -6.5119995 -6.5116771 -6.5116740 -6.5045858 -6.5045779 -6.5045307 -6.5045204 -5.7619150 -5.7619145 -3.3037215 -3.3037194 -3.2772308 -3.2772304 -3.2565098 -3.2565087 -1.5160742 -1.5160180 -1.5101613 -1.5101179 -1.5085616 -1.5084525 -1.5054841 -1.5053935 -1.5036130 -1.5034610 -1.5026597 -1.5024829 -1.5018802 -1.5018772 -1.5014169 -1.5013903 -1.4991387 -1.4990532 -1.4969761 -1.4967881 -0.2410619 -0.2192642 -0.1282905 -0.1124152 0.2403039 0.2583072 0.3994721 0.4344029 0.4850904 0.4878316 0.4954684 0.4987882 0.5087724 0.5096716 0.5193516 0.5243958 0.5441063 0.5493261 0.7193923 0.7287984 0.8338657 0.8502988 0.8600528 0.8787240 0.9331252 0.9521010 1.0072758 1.0549526 1.1857031 1.1926427 1.2433878 1.2532895 1.3378008 1.3396528 1.4074131 1.4159934 1.4448170 1.4700874 1.5359155 1.5499474 1.5962345 1.6281167 1.6662114 1.6895806 1.7212087 1.7398376 1.7923367 1.8237216 1.8605562 1.8642532 1.8788022 1.8910506 1.9079429 1.9316179 1.9465252 1.9506078 1.9960179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.06667 3178 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140932 -6.5140869 -6.5140840 -6.5140781 -6.5120028 -6.5119978 -6.5116744 -6.5116732 -6.5045845 -6.5045761 -6.5045290 -6.5045191 -5.7619133 -5.7619129 -3.3037496 -3.3037484 -3.2772280 -3.2772276 -3.2565067 -3.2565061 -1.5159126 -1.5158510 -1.5099324 -1.5098989 -1.5086213 -1.5084931 -1.5055130 -1.5054423 -1.5035515 -1.5034113 -1.5026338 -1.5024567 -1.5019288 -1.5018984 -1.5014517 -1.5014348 -1.4991204 -1.4990180 -1.4969746 -1.4967647 -0.2385581 -0.2168352 -0.1257679 -0.1099757 0.2425940 0.2604879 0.3995709 0.4336062 0.4813171 0.4858062 0.4954274 0.5001258 0.5074211 0.5091233 0.5225196 0.5277556 0.5449274 0.5494268 0.7199556 0.7293458 0.8176670 0.8409872 0.8520427 0.8689894 0.9098586 0.9280664 1.0099299 1.0574944 1.2129112 1.2183379 1.2460803 1.2572225 1.3399363 1.3459195 1.3969161 1.4043288 1.4458433 1.4741810 1.5192440 1.5551976 1.5948497 1.6075908 1.6549017 1.6881298 1.7150638 1.7286295 1.7962493 1.8307502 1.8697229 1.8712932 1.8791951 1.8999002 1.9210071 1.9421839 1.9557424 1.9682569 1.9973762 1.9994248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.08889 3179 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140869 -6.5140833 -6.5140810 -6.5120018 -6.5119958 -6.5116730 -6.5116705 -6.5045809 -6.5045743 -6.5045262 -6.5045169 -5.7619110 -5.7619106 -3.3037886 -3.3037878 -3.2772241 -3.2772233 -3.2565029 -3.2565027 -1.5156737 -1.5155451 -1.5096184 -1.5095970 -1.5086818 -1.5085945 -1.5055603 -1.5054573 -1.5034791 -1.5033409 -1.5025843 -1.5024010 -1.5019652 -1.5019544 -1.5015244 -1.5015107 -1.4991013 -1.4989870 -1.4969323 -1.4967496 -0.2350599 -0.2134432 -0.1222430 -0.1065692 0.2457678 0.2635013 0.3995746 0.4323007 0.4778267 0.4838187 0.4945979 0.4994723 0.5077892 0.5095617 0.5253744 0.5302648 0.5461735 0.5494540 0.7205553 0.7297639 0.7947880 0.8206195 0.8481251 0.8650313 0.8856311 0.9006010 1.0125427 1.0598356 1.2279590 1.2362818 1.2596827 1.2717013 1.3311351 1.3390395 1.3997272 1.4094764 1.4542455 1.4813313 1.4965476 1.5395181 1.5831789 1.5917581 1.6452985 1.6696633 1.7230195 1.7405637 1.7943859 1.8324327 1.8680165 1.8734437 1.8806330 1.9182877 1.9390430 1.9554686 1.9606390 1.9935148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.11111 3180 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140933 -6.5140912 -6.5140868 -6.5140854 -6.5120001 -6.5119917 -6.5116733 -6.5116700 -6.5045791 -6.5045724 -6.5045260 -6.5045156 -5.7619082 -5.7619078 -3.3038377 -3.3038373 -3.2772195 -3.2772185 -3.2564990 -3.2564985 -1.5153253 -1.5152443 -1.5092596 -1.5092208 -1.5087923 -1.5086588 -1.5056402 -1.5055282 -1.5033948 -1.5032759 -1.5025141 -1.5023711 -1.5020470 -1.5019866 -1.5016338 -1.5015973 -1.4990814 -1.4989674 -1.4969089 -1.4967533 -0.2305752 -0.2090975 -0.1177238 -0.1022046 0.2497886 0.2673022 0.3993532 0.4303469 0.4748275 0.4820414 0.4929730 0.4974851 0.5092190 0.5106667 0.5275143 0.5313665 0.5473715 0.5495860 0.7207943 0.7292769 0.7715508 0.7960656 0.8436082 0.8513628 0.8726519 0.8749674 1.0149651 1.0616578 1.2207188 1.2358966 1.2834047 1.2967527 1.3266631 1.3346116 1.4017684 1.4150094 1.4700358 1.4765431 1.5007309 1.5175810 1.5622421 1.5730892 1.6275955 1.6469738 1.7462621 1.7687908 1.7858630 1.8267451 1.8614712 1.8723624 1.8843508 1.9369811 1.9513207 1.9608988 1.9808575 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.13333 3181 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5141020 -6.5140999 -6.5140940 -6.5120002 -6.5119956 -6.5116746 -6.5116685 -6.5045777 -6.5045729 -6.5045268 -6.5045172 -5.7619049 -5.7619045 -3.3038973 -3.3038972 -3.2772147 -3.2772133 -3.2564944 -3.2564942 -1.5150323 -1.5149435 -1.5090979 -1.5090310 -1.5087403 -1.5087130 -1.5057702 -1.5056730 -1.5033381 -1.5032270 -1.5025226 -1.5023935 -1.5021190 -1.5020810 -1.5018020 -1.5017361 -1.4990615 -1.4989862 -1.4969241 -1.4967703 -0.2251146 -0.2038111 -0.1122207 -0.0968965 0.2546020 0.2718248 0.3987538 0.4276228 0.4724152 0.4804742 0.4906487 0.4950254 0.5106516 0.5118439 0.5284446 0.5310412 0.5472150 0.5504209 0.7192213 0.7259427 0.7526021 0.7739861 0.8196160 0.8365848 0.8566010 0.8747608 1.0170865 1.0626719 1.2038865 1.2243395 1.2902780 1.3073767 1.3427996 1.3527097 1.3917284 1.4153563 1.4695045 1.4803495 1.5065715 1.5186351 1.5499285 1.5586807 1.6024319 1.6228796 1.7645689 1.7838213 1.8027060 1.8155863 1.8567951 1.8720626 1.8871140 1.9404401 1.9610594 1.9715533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.15556 3182 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141114 -6.5141084 -6.5141003 -6.5119939 -6.5119918 -6.5116741 -6.5116671 -6.5045741 -6.5045699 -6.5045230 -6.5045150 -5.7619011 -5.7619007 -3.3039644 -3.3039637 -3.2772078 -3.2772067 -3.2564886 -3.2564881 -1.5147015 -1.5145990 -1.5092071 -1.5091027 -1.5083172 -1.5082943 -1.5058985 -1.5058110 -1.5032157 -1.5031608 -1.5025555 -1.5024722 -1.5020996 -1.5020428 -1.5019757 -1.5018682 -1.4989853 -1.4989519 -1.4968961 -1.4967335 -0.2186922 -0.1976009 -0.1057474 -0.0906613 0.2601324 0.2769733 0.3976134 0.4240656 0.4705220 0.4788370 0.4877873 0.4923971 0.5110924 0.5122118 0.5277239 0.5300309 0.5460277 0.5508897 0.7108580 0.7197021 0.7412951 0.7595447 0.7931643 0.8108650 0.8559961 0.8763953 1.0187071 1.0624746 1.1827283 1.2064613 1.2919562 1.3075455 1.3434968 1.3712178 1.4010348 1.4090695 1.4691478 1.4814565 1.4989681 1.5083227 1.5644569 1.5736320 1.5844241 1.5980896 1.7448691 1.7914194 1.8189822 1.8418375 1.8583635 1.8749937 1.8890296 1.9345927 1.9615406 1.9906933 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.17778 3183 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141203 -6.5141153 -6.5141103 -6.5119927 -6.5119922 -6.5116736 -6.5116671 -6.5045714 -6.5045693 -6.5045217 -6.5045135 -5.7618970 -5.7618965 -3.3040383 -3.3040365 -3.2772010 -3.2771998 -3.2564826 -3.2564813 -1.5143338 -1.5142135 -1.5093918 -1.5092848 -1.5078055 -1.5077995 -1.5060403 -1.5059459 -1.5031576 -1.5031008 -1.5026429 -1.5025915 -1.5021768 -1.5021032 -1.5019773 -1.5018858 -1.4989491 -1.4989135 -1.4969085 -1.4967538 -0.2113269 -0.1904897 -0.0983254 -0.0835241 0.2662637 0.2826015 0.3957731 0.4196486 0.4687660 0.4761861 0.4847600 0.4896577 0.5085159 0.5107312 0.5265020 0.5290008 0.5444530 0.5499966 0.6980324 0.7105984 0.7346117 0.7542701 0.7699558 0.7866214 0.8576329 0.8784999 1.0194642 1.0604448 1.1609350 1.1869371 1.2940905 1.3053082 1.3206171 1.3659164 1.4105054 1.4136289 1.4740854 1.4869745 1.4937673 1.5014078 1.5451795 1.5726755 1.6089412 1.6154893 1.7234378 1.7689635 1.8411928 1.8620795 1.8746248 1.8852960 1.8999117 1.9244456 1.9620781 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)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.20000 3184 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141350 -6.5141275 -6.5141189 -6.5141161 -6.5119919 -6.5119890 -6.5116726 -6.5116657 -6.5045696 -6.5045646 -6.5045187 -6.5045103 -5.7618925 -5.7618921 -3.3041154 -3.3041145 -3.2771936 -3.2771921 -3.2564747 -3.2564744 -1.5139067 -1.5138252 -1.5095996 -1.5094661 -1.5072631 -1.5072301 -1.5061697 -1.5060618 -1.5031525 -1.5030788 -1.5027026 -1.5026516 -1.5022649 -1.5021664 -1.5018272 -1.5017431 -1.4989006 -1.4988589 -1.4969028 -1.4967591 -0.2030434 -0.1825075 -0.0899792 -0.0755170 0.2728177 0.2884899 0.3930952 0.4143545 0.4661325 0.4708246 0.4821579 0.4867586 0.5027749 0.5060664 0.5259655 0.5283924 0.5428251 0.5478097 0.6871068 0.7000730 0.7275718 0.7475623 0.7578207 0.7689679 0.8597024 0.8806713 1.0188203 1.0558986 1.1410595 1.1690944 1.2818477 1.2957494 1.3161476 1.3406346 1.4032728 1.4142142 1.4569429 1.4847313 1.5119519 1.5260226 1.5338985 1.5548906 1.6414295 1.6512051 1.7133859 1.7465376 1.8468334 1.8643999 1.8817449 1.9031591 1.9143748 1.9366056 1.9654732 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)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.22222 3185 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141382 -6.5141304 -6.5141262 -6.5119909 -6.5119876 -6.5116702 -6.5116660 -6.5045683 -6.5045639 -6.5045147 -6.5045068 -5.7618877 -5.7618875 -3.3041975 -3.3041972 -3.2771854 -3.2771842 -3.2564678 -3.2564674 -1.5135076 -1.5134500 -1.5098189 -1.5096899 -1.5068239 -1.5067545 -1.5062272 -1.5061257 -1.5032809 -1.5031728 -1.5027517 -1.5027240 -1.5024221 -1.5022559 -1.5016400 -1.5015681 -1.4988623 -1.4988095 -1.4968645 -1.4967697 -0.1938741 -0.1736934 -0.0807442 -0.0666846 0.2795045 0.2942812 0.3894781 0.4081273 0.4595153 0.4625932 0.4796512 0.4835403 0.4973328 0.4986285 0.5247749 0.5275771 0.5417363 0.5454751 0.6790978 0.6907908 0.7171917 0.7352054 0.7563464 0.7634428 0.8617439 0.8825870 1.0161873 1.0485254 1.1248224 1.1545777 1.2519062 1.2945380 1.3086704 1.3202424 1.3891796 1.4035681 1.4411267 1.4746895 1.5011292 1.5347494 1.5670207 1.5699887 1.6473420 1.6804684 1.7315112 1.7397329 1.8484731 1.8593146 1.8756898 1.8909528 1.9317850 1.9711732 1.9789687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.24444 3186 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141542 -6.5141480 -6.5141393 -6.5141348 -6.5119876 -6.5119854 -6.5116706 -6.5116669 -6.5045683 -6.5045647 -6.5045128 -6.5045038 -5.7618830 -5.7618827 -3.3042816 -3.3042814 -3.2771771 -3.2771764 -3.2564610 -3.2564604 -1.5130975 -1.5130348 -1.5099976 -1.5099235 -1.5067494 -1.5066264 -1.5058795 -1.5058157 -1.5034253 -1.5033187 -1.5028521 -1.5028046 -1.5024707 -1.5022869 -1.5014521 -1.5013676 -1.4988568 -1.4988066 -1.4968527 -1.4967788 -0.1838605 -0.1640985 -0.0706670 -0.0570861 0.2858356 0.2994053 0.3849171 0.4009025 0.4461474 0.4527162 0.4756006 0.4805864 0.4906722 0.4951574 0.5214147 0.5247221 0.5420471 0.5447663 0.6730584 0.6824547 0.7083935 0.7262744 0.7568731 0.7654283 0.8634126 0.8839109 1.0113426 1.0390376 1.1130461 1.1433494 1.2226299 1.2783707 1.2910539 1.3160637 1.3755034 1.3905441 1.4270340 1.4561851 1.4953242 1.5329870 1.5804228 1.6086939 1.6588845 1.6788298 1.7627383 1.7740856 1.8453596 1.8514420 1.8665234 1.8720127 1.9386857 1.9844917 1.9963741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7128.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.26667 3187 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141643 -6.5141602 -6.5141531 -6.5141465 -6.5119872 -6.5119859 -6.5116708 -6.5116665 -6.5045681 -6.5045649 -6.5045118 -6.5045024 -5.7618782 -5.7618779 -3.3043669 -3.3043663 -3.2771690 -3.2771685 -3.2564541 -3.2564533 -1.5127480 -1.5126621 -1.5102426 -1.5101714 -1.5068477 -1.5067496 -1.5053643 -1.5053229 -1.5035951 -1.5035025 -1.5030802 -1.5029577 -1.5024348 -1.5023263 -1.5012142 -1.5011375 -1.4988145 -1.4987693 -1.4969005 -1.4967908 -0.1730590 -0.1537912 -0.0598106 -0.0468013 0.2909391 0.3029543 0.3795804 0.3927144 0.4303263 0.4391100 0.4699791 0.4756801 0.4869759 0.4945320 0.5160852 0.5196436 0.5437227 0.5460675 0.6679578 0.6748387 0.7042691 0.7227361 0.7593758 0.7690915 0.8643311 0.8843376 1.0049468 1.0291683 1.1051744 1.1338927 1.1956016 1.2495798 1.2807968 1.3051254 1.3624987 1.3826243 1.4163370 1.4348980 1.4964091 1.5349989 1.5668261 1.6241112 1.6869106 1.6970472 1.8012585 1.8051399 1.8401671 1.8447648 1.8508155 1.8629320 1.9416771 1.9898654 1.9967235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11680.087 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.28889 3188 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141673 -6.5141562 -6.5141509 -6.5119882 -6.5119813 -6.5116709 -6.5116650 -6.5045695 -6.5045641 -6.5045078 -6.5045017 -5.7618734 -5.7618732 -3.3044501 -3.3044498 -3.2771614 -3.2771606 -3.2564470 -3.2564467 -1.5123911 -1.5122861 -1.5104549 -1.5103018 -1.5069802 -1.5068670 -1.5047647 -1.5047251 -1.5037196 -1.5036184 -1.5032475 -1.5031719 -1.5023777 -1.5022887 -1.5009581 -1.5008533 -1.4987873 -1.4987221 -1.4968945 -1.4968236 -0.1615423 -0.1428616 -0.0482599 -0.0359386 0.2933052 0.3037011 0.3737639 0.3839711 0.4146274 0.4238201 0.4636255 0.4683609 0.4868056 0.4943991 0.5103556 0.5137001 0.5461160 0.5484371 0.6637664 0.6687459 0.7044507 0.7233824 0.7627543 0.7733480 0.8641124 0.8837812 0.9984894 1.0209034 1.0989621 1.1242426 1.1724436 1.2214170 1.2684325 1.2870235 1.3475320 1.3770065 1.4110764 1.4203273 1.4998659 1.5391925 1.5457977 1.6080647 1.7269519 1.7403695 1.7985156 1.8148696 1.8290218 1.8375004 1.8687617 1.8818699 1.9476554 1.9961028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.31111 3189 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141812 -6.5141804 -6.5141607 -6.5141598 -6.5119826 -6.5119814 -6.5116701 -6.5116653 -6.5045676 -6.5045653 -6.5045070 -6.5045000 -5.7618688 -5.7618686 -3.3045309 -3.3045308 -3.2771540 -3.2771536 -3.2564403 -3.2564402 -1.5120784 -1.5119992 -1.5105685 -1.5104855 -1.5071312 -1.5070344 -1.5043854 -1.5043054 -1.5037540 -1.5036456 -1.5033974 -1.5033166 -1.5023244 -1.5022193 -1.5006783 -1.5006001 -1.4987662 -1.4986905 -1.4968852 -1.4968492 -0.1494090 -0.1314315 -0.0361350 -0.0246498 0.2908966 0.3005628 0.3666195 0.3756602 0.3998758 0.4114219 0.4570302 0.4606161 0.4873916 0.4936885 0.5058004 0.5081950 0.5487533 0.5510982 0.6608564 0.6646469 0.7075969 0.7260377 0.7662368 0.7781294 0.8624771 0.8826010 0.9935397 1.0156161 1.0903620 1.1138489 1.1548218 1.1946959 1.2556678 1.2658359 1.3308631 1.3642275 1.4097792 1.4210338 1.5006382 1.5284174 1.5429072 1.5876809 1.7627920 1.7727169 1.7868467 1.8046094 1.8165289 1.8308847 1.9104490 1.9130974 1.9620799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.33333 3190 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141870 -6.5141661 -6.5141649 -6.5119810 -6.5119799 -6.5116688 -6.5116644 -6.5045662 -6.5045638 -6.5045039 -6.5044972 -5.7618646 -5.7618643 -3.3046073 -3.3046063 -3.2771469 -3.2771465 -3.2564338 -3.2564334 -1.5118066 -1.5117169 -1.5107186 -1.5106277 -1.5072710 -1.5071923 -1.5042921 -1.5041691 -1.5037548 -1.5036754 -1.5032000 -1.5031893 -1.5022519 -1.5021454 -1.5004087 -1.5003290 -1.4987139 -1.4986466 -1.4968910 -1.4968557 -0.1367910 -0.1196641 -0.0235991 -0.0131419 0.2827750 0.2932168 0.3551063 0.3665709 0.3893852 0.4062314 0.4507535 0.4532841 0.4875291 0.4916272 0.5031445 0.5042009 0.5513481 0.5536401 0.6593220 0.6624194 0.7124888 0.7288163 0.7692408 0.7837832 0.8595717 0.8815248 0.9910927 1.0137721 1.0762454 1.1032514 1.1433141 1.1697733 1.2402515 1.2474737 1.3154165 1.3458491 1.4136268 1.4287116 1.4903139 1.5254259 1.5399317 1.5754309 1.7500828 1.7619967 1.7827627 1.8072743 1.8363899 1.8518182 1.9340800 1.9498898 1.9866998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.35556 3191 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142068 -6.5141996 -6.5141753 -6.5141747 -6.5119795 -6.5119785 -6.5116680 -6.5116665 -6.5045687 -6.5045622 -6.5045011 -6.5044945 -5.7618606 -5.7618604 -3.3046782 -3.3046776 -3.2771404 -3.2771400 -3.2564277 -3.2564276 -1.5116656 -1.5115374 -1.5108023 -1.5107276 -1.5074445 -1.5073715 -1.5043387 -1.5043279 -1.5038992 -1.5038498 -1.5028408 -1.5028290 -1.5021581 -1.5020749 -1.5001564 -1.5000818 -1.4986842 -1.4986194 -1.4969073 -1.4968481 -0.1238699 -0.1077845 -0.0108826 -0.0017000 0.2705221 0.2823814 0.3392258 0.3514104 0.3889987 0.4076442 0.4452729 0.4468427 0.4865502 0.4885019 0.5012221 0.5027786 0.5537100 0.5558329 0.6589270 0.6616335 0.7180448 0.7303688 0.7715411 0.7907279 0.8561923 0.8811308 0.9913265 1.0149449 1.0589386 1.0907541 1.1366081 1.1468979 1.2200473 1.2347706 1.3037704 1.3281066 1.4151246 1.4382667 1.4790103 1.5217394 1.5355644 1.5770753 1.7264043 1.7395878 1.7631665 1.7945539 1.8814706 1.8933545 1.9492940 1.9795365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.37778 3192 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142108 -6.5142102 -6.5141783 -6.5141775 -6.5119787 -6.5119744 -6.5116686 -6.5116660 -6.5045689 -6.5045615 -6.5044957 -6.5044918 -5.7618570 -5.7618568 -3.3047407 -3.3047406 -3.2771343 -3.2771337 -3.2564225 -3.2564218 -1.5115629 -1.5114285 -1.5107960 -1.5107045 -1.5075848 -1.5075453 -1.5044809 -1.5044430 -1.5040447 -1.5040059 -1.5024864 -1.5024131 -1.5019748 -1.5019231 -1.4998529 -1.4998209 -1.4986475 -1.4985631 -1.4969019 -1.4968492 -0.1108916 -0.0960987 0.0016958 0.0092943 0.2567008 0.2698076 0.3209320 0.3330885 0.3947055 0.4131004 0.4408639 0.4415072 0.4843481 0.4850756 0.5002604 0.5023926 0.5557174 0.5575633 0.6593689 0.6618488 0.7230119 0.7302133 0.7735615 0.7991343 0.8533736 0.8814235 0.9937696 1.0178188 1.0425240 1.0762395 1.1259006 1.1319746 1.2010064 1.2217014 1.2960293 1.3155313 1.4071213 1.4457998 1.4786296 1.5073963 1.5440088 1.5847835 1.7020834 1.7149069 1.7436331 1.7781667 1.9274822 1.9300877 1.9678341 1.9996461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.40000 3193 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142180 -6.5141842 -6.5141833 -6.5119780 -6.5119739 -6.5116684 -6.5116659 -6.5045691 -6.5045616 -6.5044938 -6.5044896 -5.7618539 -5.7618537 -3.3047956 -3.3047955 -3.2771293 -3.2771287 -3.2564179 -3.2564172 -1.5115685 -1.5114344 -1.5107458 -1.5106522 -1.5077012 -1.5076678 -1.5045836 -1.5045559 -1.5041695 -1.5041353 -1.5023297 -1.5022292 -1.5017396 -1.5016970 -1.4996353 -1.4996060 -1.4986171 -1.4985387 -1.4969062 -1.4968620 -0.0982006 -0.0850291 0.0136941 0.0193492 0.2434983 0.2574652 0.3018596 0.3142414 0.4028065 0.4205924 0.4372985 0.4376662 0.4811059 0.4817947 0.4999632 0.5020375 0.5572956 0.5587961 0.6602863 0.6626424 0.7252923 0.7293790 0.7764364 0.8087897 0.8515466 0.8818781 0.9974233 1.0178565 1.0327556 1.0616209 1.1080498 1.1255765 1.1847600 1.2075607 1.2893340 1.3125528 1.3910956 1.4442188 1.4882927 1.5024064 1.5546067 1.5941405 1.6779437 1.6899275 1.7251881 1.7608303 1.9527828 1.9701227 1.9962191 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.42222 3194 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142260 -6.5142243 -6.5141898 -6.5141885 -6.5119768 -6.5119737 -6.5116664 -6.5116626 -6.5045680 -6.5045591 -6.5044908 -6.5044839 -5.7618514 -5.7618512 -3.3048410 -3.3048406 -3.2771247 -3.2771239 -3.2564134 -3.2564126 -1.5115995 -1.5115149 -1.5106478 -1.5105327 -1.5078097 -1.5077884 -1.5046654 -1.5046350 -1.5042512 -1.5042076 -1.5022392 -1.5021324 -1.5014841 -1.5014451 -1.4994359 -1.4994269 -1.4985698 -1.4985134 -1.4968909 -1.4968600 -0.0862647 -0.0751371 0.0245327 0.0279046 0.2325867 0.2470894 0.2832935 0.2959486 0.4114689 0.4284541 0.4345010 0.4359147 0.4772983 0.4783913 0.4998333 0.5015164 0.5584340 0.5595726 0.6614115 0.6636961 0.7236573 0.7290111 0.7813690 0.8191182 0.8501899 0.8817928 1.0006901 1.0106303 1.0344621 1.0489471 1.0936637 1.1170489 1.1714387 1.1933483 1.2849901 1.3178432 1.3723307 1.4310935 1.5029271 1.5108741 1.5659947 1.6032901 1.6544473 1.6655119 1.7086410 1.7434884 1.9667777 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) : 0.0 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.44444 3195 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142288 -6.5141928 -6.5141915 -6.5119761 -6.5119730 -6.5116658 -6.5116622 -6.5045678 -6.5045592 -6.5044894 -6.5044822 -5.7618494 -5.7618492 -3.3048757 -3.3048750 -3.2771214 -3.2771206 -3.2564105 -3.2564096 -1.5116433 -1.5115731 -1.5105666 -1.5104526 -1.5078726 -1.5078470 -1.5047284 -1.5047089 -1.5043145 -1.5042878 -1.5021960 -1.5020830 -1.5012605 -1.5012283 -1.4992870 -1.4992805 -1.4985461 -1.4984968 -1.4968935 -1.4968592 -0.0757067 -0.0671339 0.0335059 0.0344634 0.2251749 0.2400862 0.2663904 0.2790811 0.4190125 0.4304433 0.4357861 0.4387874 0.4731502 0.4745858 0.4996776 0.5008589 0.5591734 0.5599815 0.6625043 0.6647402 0.7210925 0.7274108 0.7883956 0.8290610 0.8484337 0.8807118 1.0004027 1.0058906 1.0385416 1.0401943 1.0836064 1.1080284 1.1606880 1.1800797 1.2856212 1.3276331 1.3538122 1.4129848 1.5199866 1.5263536 1.5772953 1.6094987 1.6322094 1.6430874 1.6955175 1.7267537 1.9779016 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.46667 3196 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142332 -6.5142320 -6.5141977 -6.5141932 -6.5119750 -6.5119723 -6.5116658 -6.5116619 -6.5045665 -6.5045593 -6.5044873 -6.5044827 -5.7618481 -5.7618480 -3.3048994 -3.3048985 -3.2771191 -3.2771183 -3.2564085 -3.2564076 -1.5116701 -1.5116222 -1.5105161 -1.5103997 -1.5079303 -1.5079241 -1.5047521 -1.5047330 -1.5043930 -1.5043214 -1.5021479 -1.5020180 -1.5011181 -1.5010845 -1.4992093 -1.4991887 -1.4985342 -1.4984521 -1.4969084 -1.4968763 -0.0672970 -0.0618203 0.0386761 0.0399937 0.2218074 0.2372418 0.2525601 0.2647077 0.4235881 0.4289340 0.4387273 0.4461984 0.4688725 0.4703938 0.4995241 0.5002131 0.5596030 0.5601378 0.6633675 0.6655609 0.7191306 0.7251359 0.7960760 0.8360301 0.8471620 0.8787165 0.9973681 1.0045977 1.0342621 1.0432413 1.0774075 1.1013801 1.1529831 1.1689399 1.2912747 1.3326255 1.3444976 1.3939586 1.5382787 1.5445680 1.5861112 1.6054668 1.6126643 1.6286801 1.6883687 1.7112863 1.9874351 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) : 0.0 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.48889 3197 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142343 -6.5141988 -6.5141969 -6.5119743 -6.5119723 -6.5116659 -6.5116621 -6.5045666 -6.5045599 -6.5044860 -6.5044824 -5.7618474 -5.7618473 -3.3049112 -3.3049109 -3.2771177 -3.2771171 -3.2564074 -3.2564067 -1.5116934 -1.5116430 -1.5105001 -1.5103684 -1.5079754 -1.5079400 -1.5048017 -1.5047713 -1.5044208 -1.5043794 -1.5021394 -1.5020162 -1.5010358 -1.5010109 -1.4991617 -1.4991469 -1.4985286 -1.4984471 -1.4968913 -1.4968551 -0.0618740 -0.0598879 0.0407198 0.0433402 0.2216173 0.2374665 0.2444910 0.2548319 0.4253442 0.4278667 0.4422918 0.4518693 0.4655743 0.4665974 0.4994804 0.4997550 0.5598070 0.5601663 0.6638446 0.6660094 0.7181800 0.7235134 0.8016730 0.8366516 0.8491814 0.8767488 0.9959769 1.0032339 1.0321730 1.0457876 1.0740210 1.0984928 1.1492478 1.1619681 1.2998479 1.3199936 1.3581885 1.3755821 1.5560769 1.5619371 1.5823361 1.5910010 1.6045270 1.6242769 1.6894778 1.6983455 1.9947247 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.00000 3198 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140856 -6.5140761 -6.5140700 -6.5120069 -6.5120032 -6.5116804 -6.5116713 -6.5045871 -6.5045747 -6.5045316 -6.5045230 -5.7619162 -5.7619159 -3.3036975 -3.3036962 -3.2772328 -3.2772316 -3.2565110 -3.2565102 -1.5162059 -1.5161316 -1.5103237 -1.5102894 -1.5085116 -1.5084187 -1.5054521 -1.5053453 -1.5035592 -1.5034438 -1.5027744 -1.5026202 -1.5017496 -1.5017189 -1.5013882 -1.5013745 -1.4991146 -1.4990090 -1.4969880 -1.4968559 -0.2376857 -0.2173582 -0.1397428 -0.1238054 0.2561537 0.2750291 0.3969564 0.4312748 0.4802515 0.4857399 0.4927735 0.4939395 0.5134918 0.5147679 0.5150412 0.5202186 0.5409250 0.5470817 0.7077158 0.7145599 0.8353498 0.8535369 0.8722467 0.9025973 0.9472197 0.9680409 1.0209764 1.0695399 1.1578352 1.1641199 1.2442929 1.2626872 1.3275466 1.3355551 1.4231163 1.4438615 1.4655992 1.4771261 1.5331263 1.5482712 1.6363828 1.6385419 1.6631087 1.6827427 1.7251881 1.7467162 1.7575048 1.7813252 1.8243579 1.8335450 1.8697208 1.8789386 1.8970163 1.9153015 1.9312938 1.9593940 1.9925488 1.9963208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7372.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1259.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.02222 3199 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140819 -6.5140727 -6.5140675 -6.5120049 -6.5120029 -6.5116765 -6.5116687 -6.5045851 -6.5045732 -6.5045309 -6.5045214 -5.7619158 -5.7619155 -3.3037026 -3.3037011 -3.2772321 -3.2772312 -3.2565099 -3.2565092 -1.5161446 -1.5160666 -1.5102873 -1.5102316 -1.5084993 -1.5084088 -1.5054004 -1.5053108 -1.5035351 -1.5034316 -1.5027601 -1.5026192 -1.5017246 -1.5017004 -1.5013912 -1.5013607 -1.4990814 -1.4989878 -1.4969870 -1.4968468 -0.2371873 -0.2168758 -0.1392283 -0.1233087 0.2565977 0.2754537 0.3969974 0.4311294 0.4801739 0.4845486 0.4930403 0.4940827 0.5118673 0.5126556 0.5178378 0.5223415 0.5410166 0.5471498 0.7078431 0.7147073 0.8349445 0.8533418 0.8671543 0.8970538 0.9406250 0.9614296 1.0219305 1.0705157 1.1658036 1.1722030 1.2451982 1.2636338 1.3314973 1.3389940 1.4203039 1.4383916 1.4602923 1.4698719 1.5409944 1.5522409 1.6153919 1.6504605 1.6588128 1.6843732 1.7125609 1.7406745 1.7651763 1.7905778 1.8306521 1.8355611 1.8744443 1.8813310 1.8906443 1.9226554 1.9358655 1.9604813 1.9946856 1.9975420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.04444 3200 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140835 -6.5140800 -6.5140744 -6.5120044 -6.5120024 -6.5116745 -6.5116712 -6.5045822 -6.5045751 -6.5045299 -6.5045215 -5.7619149 -5.7619145 -3.3037205 -3.3037194 -3.2772302 -3.2772297 -3.2565087 -3.2565078 -1.5160628 -1.5160144 -1.5101391 -1.5101232 -1.5085441 -1.5084356 -1.5054289 -1.5053711 -1.5035126 -1.5034192 -1.5027345 -1.5026072 -1.5018090 -1.5018013 -1.5014296 -1.5014142 -1.4990737 -1.4989842 -1.4969762 -1.4968340 -0.2356930 -0.2154303 -0.1376861 -0.1218199 0.2579230 0.2767192 0.3970971 0.4306587 0.4798341 0.4820132 0.4923371 0.4952042 0.5097635 0.5107719 0.5211756 0.5261759 0.5413691 0.5473437 0.7082061 0.7151258 0.8324676 0.8512626 0.8555039 0.8825383 0.9232548 0.9439082 1.0242394 1.0728824 1.1870445 1.1936721 1.2474476 1.2656363 1.3420469 1.3478278 1.4106957 1.4213748 1.4546065 1.4619250 1.5410748 1.5570981 1.6027556 1.6285440 1.6631598 1.6874485 1.7023423 1.7220908 1.7810648 1.8031474 1.8401247 1.8497119 1.8789630 1.8850634 1.8951439 1.9328697 1.9454813 1.9643703 1.9968701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3276.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.06667 3201 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140920 -6.5140852 -6.5140846 -6.5140788 -6.5120052 -6.5120003 -6.5116716 -6.5116712 -6.5045784 -6.5045740 -6.5045284 -6.5045222 -5.7619132 -5.7619129 -3.3037491 -3.3037486 -3.2772274 -3.2772268 -3.2565061 -3.2565051 -1.5158937 -1.5158440 -1.5099287 -1.5099117 -1.5086136 -1.5085205 -1.5055020 -1.5054087 -1.5034694 -1.5033576 -1.5026955 -1.5025732 -1.5018649 -1.5018389 -1.5014938 -1.5014850 -1.4990625 -1.4989646 -1.4969476 -1.4968396 -0.2332060 -0.2130251 -0.1351186 -0.1193421 0.2601148 0.2788076 0.3971918 0.4297823 0.4781791 0.4801639 0.4911468 0.4960622 0.5083074 0.5097766 0.5244265 0.5297807 0.5422653 0.5476332 0.7087711 0.7157555 0.8209746 0.8411184 0.8493398 0.8665309 0.8997486 0.9197247 1.0269886 1.0756326 1.2160864 1.2224949 1.2502595 1.2675104 1.3508111 1.3566473 1.4012871 1.4044725 1.4520489 1.4633655 1.5199048 1.5519672 1.5934744 1.6039767 1.6548257 1.6810792 1.7052620 1.7234343 1.7900025 1.8129270 1.8509452 1.8648399 1.8855701 1.8919956 1.9092664 1.9427417 1.9593542 1.9730987 1.9987533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.08889 3202 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140888 -6.5140835 -6.5140826 -6.5120041 -6.5119983 -6.5116719 -6.5116714 -6.5045783 -6.5045735 -6.5045281 -6.5045220 -5.7619110 -5.7619106 -3.3037888 -3.3037882 -3.2772238 -3.2772232 -3.2565032 -3.2565021 -1.5156538 -1.5155573 -1.5096237 -1.5096129 -1.5086860 -1.5086068 -1.5055411 -1.5054764 -1.5034147 -1.5032971 -1.5026488 -1.5025175 -1.5019770 -1.5019660 -1.5015790 -1.5015626 -1.4990549 -1.4989594 -1.4969517 -1.4968174 -0.2297318 -0.2096667 -0.1315303 -0.1158810 0.2631438 0.2816845 0.3971725 0.4283758 0.4752317 0.4794897 0.4898156 0.4959403 0.5080482 0.5095386 0.5271194 0.5319444 0.5441490 0.5479633 0.7094511 0.7164471 0.7989940 0.8238100 0.8443545 0.8580053 0.8759088 0.8923733 1.0296373 1.0780470 1.2409175 1.2479807 1.2580445 1.2734813 1.3453641 1.3535231 1.4033970 1.4057427 1.4563260 1.4704348 1.4961471 1.5321877 1.5755635 1.5783499 1.6389692 1.6586513 1.7267538 1.7483432 1.7934346 1.8184821 1.8570360 1.8709424 1.8857201 1.9090457 1.9310138 1.9549363 1.9794274 1.9843546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.11111 3203 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140931 -6.5140881 -6.5140874 -6.5120016 -6.5119970 -6.5116723 -6.5116715 -6.5045753 -6.5045730 -6.5045265 -6.5045204 -5.7619081 -5.7619078 -3.3038382 -3.3038374 -3.2772197 -3.2772188 -3.2564992 -3.2564976 -1.5153282 -1.5152683 -1.5092832 -1.5092331 -1.5088032 -1.5087029 -1.5056338 -1.5055446 -1.5033093 -1.5032450 -1.5025833 -1.5024680 -1.5020461 -1.5020048 -1.5016772 -1.5016475 -1.4990191 -1.4989349 -1.4969426 -1.4968287 -0.2252782 -0.2053644 -0.1269278 -0.1114451 0.2669668 0.2852993 0.3968933 0.4263061 0.4724521 0.4789402 0.4883307 0.4947901 0.5089538 0.5099882 0.5287318 0.5321054 0.5467476 0.5483139 0.7100423 0.7168234 0.7747972 0.7994123 0.8363799 0.8441280 0.8643639 0.8678986 1.0319520 1.0797105 1.2380192 1.2518698 1.2798832 1.2964079 1.3411256 1.3457705 1.4019836 1.4174045 1.4684721 1.4739655 1.4916819 1.5095480 1.5509955 1.5557846 1.6145368 1.6342393 1.7591042 1.7819896 1.7922221 1.8198823 1.8538753 1.8672167 1.8830745 1.9333593 1.9545633 1.9708950 1.9813654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.13333 3204 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140997 -6.5140957 -6.5140925 -6.5119996 -6.5119938 -6.5116726 -6.5116708 -6.5045719 -6.5045713 -6.5045249 -6.5045201 -5.7619048 -5.7619045 -3.3038971 -3.3038963 -3.2772143 -3.2772130 -3.2564943 -3.2564926 -1.5150117 -1.5149670 -1.5090447 -1.5089420 -1.5087457 -1.5087267 -1.5057641 -1.5056811 -1.5032332 -1.5032034 -1.5025197 -1.5024363 -1.5020877 -1.5020641 -1.5018068 -1.5017526 -1.4989851 -1.4989162 -1.4969263 -1.4968285 -0.2198566 -0.2001315 -0.1213209 -0.1060461 0.2715185 0.2895715 0.3961823 0.4234588 0.4701498 0.4784691 0.4865258 0.4929959 0.5103884 0.5110176 0.5286477 0.5306529 0.5477800 0.5496761 0.7100178 0.7158548 0.7528153 0.7757979 0.8103837 0.8281783 0.8521386 0.8672716 1.0337494 1.0802701 1.2222146 1.2434014 1.2862980 1.3153570 1.3458931 1.3602395 1.3922127 1.4206856 1.4675072 1.4811478 1.4915278 1.5096412 1.5358155 1.5454581 1.5877357 1.6081844 1.7830440 1.7949358 1.8114515 1.8235686 1.8480858 1.8602347 1.8833783 1.9536295 1.9625677 1.9817181 1.9966698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.15556 3205 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141116 -6.5141078 -6.5141044 -6.5119982 -6.5119955 -6.5116734 -6.5116708 -6.5045732 -6.5045696 -6.5045254 -6.5045200 -5.7619011 -5.7619007 -3.3039641 -3.3039637 -3.2772078 -3.2772070 -3.2564880 -3.2564876 -1.5146998 -1.5146516 -1.5091947 -1.5091133 -1.5083532 -1.5083489 -1.5058931 -1.5058356 -1.5031757 -1.5031213 -1.5025611 -1.5024980 -1.5021299 -1.5020973 -1.5019923 -1.5019525 -1.4989658 -1.4989076 -1.4969415 -1.4968447 -0.2134817 -0.1939857 -0.1147225 -0.0997010 0.2767011 0.2943864 0.3948562 0.4197660 0.4683563 0.4779458 0.4842755 0.4909219 0.5112798 0.5123354 0.5262526 0.5284805 0.5471259 0.5507724 0.7073781 0.7117257 0.7369863 0.7571904 0.7839912 0.8024512 0.8520373 0.8690980 1.0347316 1.0792276 1.2012273 1.2267994 1.2868576 1.3175873 1.3434599 1.3724765 1.3987505 1.4189678 1.4711600 1.4806626 1.4830769 1.4944770 1.5476317 1.5669164 1.5741138 1.5820528 1.7650123 1.8037375 1.8271342 1.8367093 1.8532649 1.8746949 1.8852004 1.9467597 1.9766717 1.9850369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.17778 3206 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141217 -6.5141197 -6.5141131 -6.5141067 -6.5119940 -6.5119925 -6.5116731 -6.5116703 -6.5045712 -6.5045669 -6.5045233 -6.5045184 -5.7618969 -5.7618965 -3.3040374 -3.3040361 -3.2772008 -3.2772001 -3.2564818 -3.2564811 -1.5143287 -1.5142430 -1.5093354 -1.5092448 -1.5078444 -1.5078359 -1.5060299 -1.5059554 -1.5031495 -1.5030889 -1.5026150 -1.5025475 -1.5021592 -1.5020925 -1.5020132 -1.5019385 -1.4989319 -1.4988744 -1.4969429 -1.4968158 -0.2061732 -0.1869501 -0.1071492 -0.0924308 0.2823711 0.2995636 0.3927535 0.4152058 0.4668151 0.4766227 0.4818336 0.4888239 0.5097763 0.5123151 0.5233053 0.5262884 0.5455078 0.5498830 0.6982912 0.7055077 0.7283361 0.7473129 0.7606284 0.7782516 0.8539141 0.8715782 1.0344152 1.0758912 1.1794204 1.2070916 1.2873650 1.3076724 1.3288873 1.3633553 1.4022392 1.4246408 1.4651003 1.4794695 1.4908127 1.5002767 1.5290847 1.5566606 1.6026810 1.6086053 1.7428625 1.7868883 1.8295487 1.8436013 1.8729269 1.8940332 1.9125779 1.9333737 1.9793742 1.9925720 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.20000 3207 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141276 -6.5141192 -6.5141163 -6.5119949 -6.5119926 -6.5116724 -6.5116698 -6.5045711 -6.5045655 -6.5045215 -6.5045170 -5.7618924 -5.7618921 -3.3041154 -3.3041147 -3.2771936 -3.2771925 -3.2564753 -3.2564746 -1.5138997 -1.5138667 -1.5095698 -1.5094593 -1.5073139 -1.5072864 -1.5061651 -1.5060724 -1.5031736 -1.5031092 -1.5026901 -1.5026530 -1.5023046 -1.5022192 -1.5018659 -1.5018194 -1.4989018 -1.4988350 -1.4969513 -1.4968403 -0.1979569 -0.1790556 -0.0986257 -0.0842650 0.2882964 0.3048248 0.3897488 0.4097636 0.4648272 0.4726725 0.4800699 0.4868805 0.5038103 0.5082076 0.5227139 0.5257222 0.5429236 0.5468368 0.6877225 0.6969418 0.7220793 0.7424021 0.7454866 0.7593377 0.8563446 0.8743532 1.0320958 1.0695000 1.1595449 1.1883423 1.2770951 1.2930504 1.3182805 1.3456236 1.3923356 1.4152858 1.4531148 1.4746413 1.5067758 1.5206535 1.5352928 1.5420132 1.6425683 1.6463059 1.7254017 1.7647591 1.8304755 1.8464278 1.8765085 1.9063459 1.9303381 1.9525698 1.9820549 1.9962524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.22222 3208 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141468 -6.5141349 -6.5141307 -6.5141268 -6.5119939 -6.5119906 -6.5116715 -6.5116662 -6.5045677 -6.5045634 -6.5045193 -6.5045144 -5.7618877 -5.7618875 -3.3041974 -3.3041972 -3.2771860 -3.2771844 -3.2564685 -3.2564678 -1.5134912 -1.5134401 -1.5097880 -1.5096856 -1.5068735 -1.5068226 -1.5062168 -1.5061017 -1.5032884 -1.5031852 -1.5027604 -1.5027283 -1.5024510 -1.5023111 -1.5016662 -1.5015991 -1.4988633 -1.4987921 -1.4969580 -1.4968128 -0.1888664 -0.1703421 -0.0891814 -0.0752429 0.2941059 0.3097171 0.3858028 0.4034334 0.4608879 0.4650309 0.4785886 0.4848672 0.4964112 0.5003083 0.5229044 0.5263378 0.5400113 0.5427497 0.6790586 0.6877890 0.7139921 0.7320443 0.7440480 0.7516295 0.8589323 0.8771681 1.0270694 1.0597330 1.1433431 1.1721751 1.2505656 1.2872561 1.2989435 1.3335458 1.3803717 1.3953885 1.4446850 1.4620884 1.4990707 1.5194150 1.5720170 1.5747759 1.6597130 1.6834361 1.7322918 1.7477459 1.8314484 1.8475687 1.8736105 1.8870515 1.9490724 1.9808316 1.9925843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7249.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.24444 3209 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141563 -6.5141514 -6.5141439 -6.5141397 -6.5119943 -6.5119904 -6.5116734 -6.5116670 -6.5045689 -6.5045631 -6.5045188 -6.5045133 -5.7618830 -5.7618828 -3.3042823 -3.3042818 -3.2771782 -3.2771767 -3.2564617 -3.2564612 -1.5131241 -1.5130318 -1.5100432 -1.5099440 -1.5067949 -1.5067023 -1.5059462 -1.5058918 -1.5034343 -1.5033456 -1.5029614 -1.5028630 -1.5025181 -1.5023770 -1.5014715 -1.5013849 -1.4988539 -1.4987617 -1.4969732 -1.4968258 -0.1789459 -0.1608626 -0.0788581 -0.0654172 0.2991626 0.3135014 0.3810193 0.3962511 0.4518865 0.4547959 0.4757821 0.4825172 0.4895828 0.4940881 0.5206878 0.5247626 0.5387302 0.5406324 0.6721415 0.6791544 0.7072300 0.7254506 0.7436892 0.7539432 0.8613650 0.8797281 1.0191464 1.0472950 1.1313491 1.1581907 1.2236385 1.2669932 1.2851646 1.3194554 1.3734370 1.3757226 1.4359934 1.4426529 1.5001827 1.5170346 1.5977743 1.6162805 1.6657059 1.6927531 1.7599942 1.7693254 1.8307190 1.8463866 1.8640473 1.8679596 1.9518947 1.9867595 1.9957506 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)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.26667 3210 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141658 -6.5141606 -6.5141550 -6.5141483 -6.5119895 -6.5119870 -6.5116720 -6.5116666 -6.5045678 -6.5045611 -6.5045177 -6.5045103 -5.7618782 -5.7618780 -3.3043672 -3.3043669 -3.2771695 -3.2771687 -3.2564547 -3.2564541 -1.5127701 -1.5126559 -1.5102156 -1.5101255 -1.5068808 -1.5067893 -1.5054096 -1.5053821 -1.5035872 -1.5034759 -1.5031331 -1.5030703 -1.5024799 -1.5023587 -1.5012272 -1.5011379 -1.4988030 -1.4987458 -1.4969486 -1.4968156 -0.1682536 -0.1506858 -0.0677109 -0.0548585 0.3023773 0.3150538 0.3756711 0.3884256 0.4375642 0.4432408 0.4708465 0.4779292 0.4849378 0.4928816 0.5153530 0.5195544 0.5401976 0.5421931 0.6665029 0.6716904 0.7046033 0.7232725 0.7460835 0.7588026 0.8632674 0.8816817 1.0091937 1.0338810 1.1223408 1.1447741 1.1995042 1.2396766 1.2735299 1.2995209 1.3576618 1.3711443 1.4206891 1.4339466 1.5053909 1.5197109 1.5895936 1.6435843 1.6911919 1.6990467 1.7988743 1.8085414 1.8272279 1.8399741 1.8447067 1.8627724 1.9486858 1.9837907 1.9962695 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)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.28889 3211 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141717 -6.5141687 -6.5141559 -6.5141497 -6.5119878 -6.5119849 -6.5116713 -6.5116653 -6.5045668 -6.5045604 -6.5045146 -6.5045077 -5.7618734 -5.7618732 -3.3044501 -3.3044498 -3.2771617 -3.2771613 -3.2564477 -3.2564472 -1.5124067 -1.5122927 -1.5103851 -1.5102828 -1.5069959 -1.5069051 -1.5048059 -1.5047613 -1.5037032 -1.5035876 -1.5032950 -1.5032171 -1.5024217 -1.5023055 -1.5009467 -1.5008743 -1.4987733 -1.4987005 -1.4969454 -1.4968187 -0.1568655 -0.1399045 -0.0558152 -0.0436629 0.3020797 0.3130735 0.3697719 0.3803622 0.4223973 0.4306991 0.4649400 0.4700858 0.4850791 0.4927254 0.5093278 0.5131218 0.5431973 0.5455631 0.6622695 0.6661316 0.7056048 0.7246860 0.7499644 0.7647791 0.8641587 0.8826636 0.9989190 1.0215117 1.1126798 1.1313092 1.1797676 1.2124394 1.2603220 1.2763312 1.3409202 1.3660907 1.4079400 1.4357912 1.5124245 1.5252087 1.5683093 1.6306432 1.7264041 1.7411226 1.8101193 1.8172573 1.8275676 1.8329391 1.8578086 1.8753628 1.9490480 1.9828865 1.9986237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.31111 3212 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141811 -6.5141608 -6.5141604 -6.5119850 -6.5119823 -6.5116704 -6.5116649 -6.5045673 -6.5045594 -6.5045121 -6.5045044 -5.7618688 -5.7618687 -3.3045311 -3.3045310 -3.2771544 -3.2771535 -3.2564408 -3.2564402 -1.5120957 -1.5120001 -1.5105382 -1.5104630 -1.5071571 -1.5070753 -1.5044203 -1.5043691 -1.5037584 -1.5036133 -1.5034324 -1.5033453 -1.5023392 -1.5022204 -1.5006746 -1.5006082 -1.4987330 -1.4986387 -1.4969554 -1.4968487 -0.1448850 -0.1286416 -0.0432764 -0.0319650 0.2966109 0.3068538 0.3617535 0.3719477 0.4091703 0.4213027 0.4587934 0.4622697 0.4858287 0.4920229 0.5047185 0.5073991 0.5467856 0.5494283 0.6595801 0.6626382 0.7090963 0.7279476 0.7546863 0.7715679 0.8635019 0.8824809 0.9901443 1.0119229 1.0976450 1.1192782 1.1650067 1.1862810 1.2456028 1.2533854 1.3261324 1.3528961 1.4074776 1.4421167 1.5200714 1.5313425 1.5464882 1.6075539 1.7557025 1.7779088 1.8037492 1.8069189 1.8205877 1.8266620 1.8993701 1.9054251 1.9608145 1.9889914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.33333 3213 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141903 -6.5141679 -6.5141656 -6.5119839 -6.5119814 -6.5116691 -6.5116648 -6.5045669 -6.5045582 -6.5045110 -6.5045025 -5.7618646 -5.7618643 -3.3046077 -3.3046071 -3.2771473 -3.2771464 -3.2564345 -3.2564338 -1.5118293 -1.5117272 -1.5106850 -1.5106087 -1.5072979 -1.5072446 -1.5043381 -1.5042612 -1.5037913 -1.5037048 -1.5032201 -1.5031947 -1.5022821 -1.5021476 -1.5004033 -1.5003362 -1.4986945 -1.4985992 -1.4969684 -1.4968799 -0.1324495 -0.1170623 -0.0302395 -0.0199483 0.2859829 0.2967395 0.3493532 0.3605571 0.4022003 0.4178562 0.4529350 0.4550674 0.4859636 0.4900362 0.5022019 0.5035534 0.5505280 0.5532713 0.6583127 0.6609253 0.7141379 0.7314990 0.7598870 0.7790777 0.8609535 0.8813465 0.9841714 1.0062115 1.0782958 1.1066811 1.1540795 1.1621459 1.2253142 1.2361701 1.3146579 1.3372345 1.4139440 1.4502378 1.5195444 1.5296197 1.5434390 1.5850909 1.7462359 1.7766070 1.7970873 1.7997967 1.8399433 1.8525685 1.9248676 1.9367803 1.9869072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.35556 3214 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5142008 -6.5141740 -6.5141733 -6.5119822 -6.5119771 -6.5116684 -6.5116643 -6.5045628 -6.5045574 -6.5045079 -6.5044969 -5.7618606 -5.7618604 -3.3046782 -3.3046775 -3.2771408 -3.2771395 -3.2564277 -3.2564274 -1.5116682 -1.5115331 -1.5107527 -1.5106881 -1.5074738 -1.5073995 -1.5043956 -1.5043436 -1.5039006 -1.5038433 -1.5028486 -1.5028351 -1.5021678 -1.5020483 -1.5001595 -1.5000468 -1.4986137 -1.4985679 -1.4969542 -1.4968676 -0.1197476 -0.1053916 -0.0169094 -0.0078669 0.2720867 0.2838988 0.3329054 0.3445102 0.4028970 0.4197190 0.4478316 0.4488270 0.4848798 0.4872591 0.5006550 0.5022866 0.5541786 0.5568330 0.6581439 0.6605306 0.7199794 0.7341734 0.7652437 0.7872951 0.8567651 0.8798411 0.9815185 1.0045287 1.0582587 1.0917451 1.1365342 1.1483187 1.2034626 1.2212174 1.3058706 1.3260881 1.4210307 1.4567011 1.5060610 1.5318328 1.5522256 1.5692609 1.7245450 1.7572120 1.7789865 1.7839242 1.8842774 1.8943473 1.9386578 1.9615881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 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= 0.45833 0.31818 0.37778 3215 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142101 -6.5142098 -6.5141790 -6.5141783 -6.5119805 -6.5119766 -6.5116682 -6.5116630 -6.5045629 -6.5045569 -6.5045036 -6.5044929 -5.7618570 -5.7618568 -3.3047407 -3.3047405 -3.2771347 -3.2771332 -3.2564216 -3.2564215 -1.5115852 -1.5114868 -1.5107476 -1.5106618 -1.5076013 -1.5075686 -1.5045275 -1.5044754 -1.5040328 -1.5040007 -1.5024993 -1.5024273 -1.5020095 -1.5018908 -1.4998848 -1.4997926 -1.4985634 -1.4985030 -1.4969701 -1.4968819 -0.1070341 -0.0939332 -0.0035798 0.0039298 0.2571199 0.2699425 0.3141840 0.3260491 0.4080504 0.4247684 0.4436580 0.4439572 0.4826324 0.4844205 0.5000280 0.5020736 0.5575645 0.5599541 0.6587449 0.6610149 0.7258899 0.7353123 0.7704774 0.7961619 0.8519209 0.8784950 0.9818519 1.0062066 1.0397276 1.0758517 1.1151190 1.1388601 1.1838010 1.2059093 1.2981115 1.3235555 1.4219170 1.4590721 1.5025664 1.5250051 1.5624391 1.5680135 1.7013693 1.7349450 1.7598798 1.7658365 1.9285804 1.9320851 1.9548355 1.9790225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.40000 3216 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142179 -6.5142175 -6.5141841 -6.5141838 -6.5119773 -6.5119758 -6.5116680 -6.5116630 -6.5045628 -6.5045560 -6.5045009 -6.5044907 -5.7618539 -5.7618537 -3.3047956 -3.3047953 -3.2771295 -3.2771282 -3.2564171 -3.2564167 -1.5115853 -1.5114937 -1.5106804 -1.5106120 -1.5077181 -1.5076895 -1.5046253 -1.5045834 -1.5041484 -1.5041171 -1.5023439 -1.5022421 -1.5017248 -1.5016750 -1.4996618 -1.4995764 -1.4985385 -1.4984801 -1.4969288 -1.4968930 -0.0946619 -0.0830993 0.0093348 0.0149787 0.2428939 0.2564766 0.2948409 0.3070966 0.4148674 0.4308488 0.4403519 0.4413472 0.4797745 0.4816282 0.4999766 0.5019242 0.5605328 0.5625494 0.6597679 0.6619865 0.7310107 0.7348528 0.7755470 0.8054871 0.8476128 0.8774095 0.9842010 1.0098279 1.0244372 1.0610229 1.0955259 1.1266223 1.1670940 1.1905234 1.2934022 1.3280810 1.4114750 1.4597965 1.5021691 1.5237760 1.5734762 1.5757022 1.6788422 1.7116576 1.7408936 1.7472442 1.9526994 1.9694274 1.9819939 1.9947298 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.42222 3217 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142238 -6.5141887 -6.5141887 -6.5119766 -6.5119737 -6.5116668 -6.5116630 -6.5045616 -6.5045551 -6.5044962 -6.5044882 -5.7618513 -5.7618512 -3.3048408 -3.3048406 -3.2771247 -3.2771240 -3.2564129 -3.2564127 -1.5116216 -1.5115438 -1.5105855 -1.5105281 -1.5078193 -1.5077944 -1.5047073 -1.5046842 -1.5042515 -1.5042212 -1.5022472 -1.5021507 -1.5014263 -1.5014088 -1.4994492 -1.4993944 -1.4985112 -1.4984770 -1.4969130 -1.4968898 -0.0831036 -0.0734294 0.0212512 0.0247105 0.2308565 0.2449431 0.2762097 0.2887935 0.4212998 0.4334718 0.4408853 0.4420166 0.4766308 0.4787265 0.5000304 0.5016054 0.5629660 0.5646000 0.6609508 0.6631510 0.7332798 0.7344571 0.7808134 0.8148349 0.8444800 0.8762397 0.9871077 1.0090084 1.0185863 1.0490447 1.0787584 1.1122967 1.1529987 1.1755648 1.2937795 1.3369595 1.3945949 1.4524299 1.5048848 1.5359625 1.5828129 1.5870913 1.6582600 1.6881289 1.7226501 1.7291230 1.9660300 1.9997721 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 87 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)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.44444 3218 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142306 -6.5142296 -6.5141942 -6.5141933 -6.5119768 -6.5119756 -6.5116666 -6.5116648 -6.5045625 -6.5045555 -6.5044949 -6.5044865 -5.7618494 -5.7618493 -3.3048759 -3.3048756 -3.2771213 -3.2771208 -3.2564101 -3.2564098 -1.5117016 -1.5116145 -1.5105074 -1.5104571 -1.5079205 -1.5078933 -1.5047769 -1.5047672 -1.5043408 -1.5043021 -1.5022070 -1.5021173 -1.5012200 -1.5012067 -1.4993182 -1.4992653 -1.4985216 -1.4984673 -1.4969083 -1.4968894 -0.0729755 -0.0655946 0.0313733 0.0325479 0.2221390 0.2365799 0.2595298 0.2721144 0.4254528 0.4320299 0.4435023 0.4484733 0.4731934 0.4755580 0.5000119 0.5011130 0.5647621 0.5661365 0.6620593 0.6642579 0.7313457 0.7358367 0.7866223 0.8232913 0.8425156 0.8745504 0.9889576 1.0022536 1.0230206 1.0411491 1.0658047 1.0983910 1.1414941 1.1615867 1.2992448 1.3482252 1.3767288 1.4366157 1.5165609 1.5523730 1.5880817 1.5998554 1.6421791 1.6648534 1.7057567 1.7122969 1.9775271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.46667 3219 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142369 -6.5142331 -6.5141956 -6.5141954 -6.5119753 -6.5119720 -6.5116668 -6.5116636 -6.5045607 -6.5045562 -6.5044934 -6.5044848 -5.7618480 -5.7618480 -3.3048994 -3.3048990 -3.2771189 -3.2771184 -3.2564081 -3.2564076 -1.5117037 -1.5116593 -1.5104642 -1.5103850 -1.5079961 -1.5079406 -1.5048492 -1.5048138 -1.5043790 -1.5043713 -1.5021486 -1.5020452 -1.5010744 -1.5010539 -1.4992178 -1.4991845 -1.4985021 -1.4984310 -1.4969049 -1.4968827 -0.0650171 -0.0603369 0.0377759 0.0390289 0.2173558 0.2320889 0.2463629 0.2582249 0.4271616 0.4305053 0.4485043 0.4551582 0.4694731 0.4719522 0.4999396 0.5005807 0.5658961 0.5671944 0.6629195 0.6651095 0.7297344 0.7357253 0.7924406 0.8288518 0.8422376 0.8723366 0.9893390 0.9979199 1.0276178 1.0374435 1.0571970 1.0874307 1.1336508 1.1496716 1.3088443 1.3524176 1.3685398 1.4182997 1.5323444 1.5676936 1.5873786 1.6118862 1.6344642 1.6426569 1.6916014 1.6980062 1.9875917 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.48889 3220 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142376 -6.5142335 -6.5141985 -6.5141970 -6.5119750 -6.5119720 -6.5116693 -6.5116634 -6.5045602 -6.5045568 -6.5044935 -6.5044852 -5.7618474 -5.7618473 -3.3049112 -3.3049108 -3.2771178 -3.2771175 -3.2564072 -3.2564067 -1.5117159 -1.5116677 -1.5104410 -1.5104142 -1.5080063 -1.5079596 -1.5048558 -1.5048149 -1.5044221 -1.5044018 -1.5021272 -1.5020310 -1.5009956 -1.5009820 -1.4991828 -1.4991418 -1.4984861 -1.4984072 -1.4969280 -1.4968863 -0.0600048 -0.0582910 0.0405070 0.0430184 0.2159736 0.2305466 0.2393184 0.2491451 0.4277867 0.4295382 0.4531050 0.4606605 0.4663368 0.4679545 0.4999304 0.5001843 0.5664240 0.5677473 0.6633883 0.6655711 0.7288603 0.7352437 0.7964552 0.8301253 0.8438886 0.8704527 0.9895744 0.9953814 1.0304276 1.0367016 1.0526556 1.0814253 1.1303811 1.1419481 1.3210324 1.3385834 1.3815052 1.4004261 1.5493372 1.5648370 1.5962877 1.6160641 1.6266859 1.6334725 1.6829768 1.6887557 1.9946709 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)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.36364 0.00000 3221 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140873 -6.5140844 -6.5140725 -6.5140682 -6.5120047 -6.5120038 -6.5116710 -6.5116656 -6.5045764 -6.5045690 -6.5045319 -6.5045204 -5.7619161 -5.7619157 -3.3036963 -3.3036949 -3.2772321 -3.2772306 -3.2565090 -3.2565083 -1.5161831 -1.5161267 -1.5103818 -1.5103157 -1.5085030 -1.5083841 -1.5053213 -1.5052802 -1.5034505 -1.5033034 -1.5028409 -1.5027221 -1.5016346 -1.5015923 -1.5013990 -1.5013654 -1.4989828 -1.4989180 -1.4969764 -1.4968854 -0.2318067 -0.2139529 -0.1478021 -0.1330523 0.2741869 0.2930033 0.3931477 0.4252676 0.4712291 0.4792836 0.4921437 0.4930361 0.5145165 0.5157195 0.5170979 0.5220384 0.5388905 0.5450385 0.6981381 0.7029715 0.8323506 0.8462958 0.8791056 0.9077778 0.9381954 0.9597844 1.0403584 1.0861559 1.1580958 1.1630987 1.2401207 1.2634914 1.3260652 1.3405300 1.4363287 1.4416897 1.4803991 1.4909989 1.5536954 1.5681406 1.6362323 1.6397574 1.6606005 1.6785416 1.6995451 1.7298843 1.7306588 1.7619688 1.7993090 1.8060220 1.8644936 1.8759777 1.8866216 1.9106487 1.9386362 1.9650322 1.9998380 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.36364 0.02222 3222 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140902 -6.5140801 -6.5140743 -6.5140675 -6.5120054 -6.5120027 -6.5116720 -6.5116666 -6.5045755 -6.5045699 -6.5045326 -6.5045214 -5.7619158 -5.7619154 -3.3037023 -3.3037009 -3.2772315 -3.2772304 -3.2565085 -3.2565080 -1.5161302 -1.5160792 -1.5103216 -1.5102256 -1.5084799 -1.5084229 -1.5053784 -1.5052978 -1.5034407 -1.5032939 -1.5028380 -1.5027144 -1.5016413 -1.5016242 -1.5014053 -1.5013985 -1.4989843 -1.4989290 -1.4969608 -1.4969016 -0.2313125 -0.2134760 -0.1472793 -0.1325481 0.2746112 0.2934124 0.3931880 0.4251161 0.4713678 0.4787833 0.4919263 0.4927485 0.5128861 0.5137278 0.5197522 0.5243444 0.5389087 0.5451425 0.6982465 0.7031032 0.8321186 0.8462074 0.8737566 0.9023381 0.9313307 0.9530918 1.0413448 1.0872343 1.1662570 1.1713858 1.2409482 1.2648872 1.3300744 1.3439643 1.4327357 1.4388362 1.4744359 1.4849249 1.5558279 1.5661402 1.6198028 1.6482523 1.6589517 1.6816997 1.6904751 1.7201349 1.7440227 1.7658420 1.8031239 1.8134178 1.8713267 1.8771189 1.8835114 1.9167878 1.9422333 1.9675646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.3 + K-POINTS = 0.4) Maximum WALL clock time: 160.003082990646 Maximum CPU time: 157.060000000000