FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 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 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-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 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 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 0.141104E+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 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00000 G MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104459 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029304 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997813 -1.4980321 -1.4979296 -1.4964391 -0.3236236 -0.1250142 -0.1029732 -0.0696924 0.1683444 0.2521059 0.3361092 0.3854133 0.4020691 0.4564010 0.4961000 0.4961197 0.5146887 0.5175308 0.5257243 0.5427551 0.5560686 0.5596353 0.6971984 0.7501699 0.8762706 0.9143175 0.9186639 0.9518176 1.0241606 1.0265537 1.0503049 1.1271241 1.1776024 1.2803010 1.2805773 1.3211747 1.3342672 1.3384197 1.3794709 1.3827393 1.4097332 1.4178749 1.4515789 1.4929748 1.5202064 1.5513874 1.5556379 1.5599460 1.5708722 1.6079882 1.6109774 1.6343346 1.6933827 1.9412161 1.9628103 1.9775366 1.9986664 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)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00055 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101247 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029304 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980321 -1.4979296 -1.4964391 -0.3236232 -0.1250139 -0.1029730 -0.0696921 0.1683447 0.2521062 0.3361093 0.3854134 0.4020693 0.4564012 0.4961001 0.4961196 0.5146887 0.5175306 0.5257243 0.5427548 0.5560685 0.5596353 0.6971984 0.7501672 0.8762705 0.9143164 0.9186642 0.9518157 1.0241483 1.0265624 1.0503002 1.1271279 1.1776013 1.2803054 1.2805801 1.3211751 1.3342637 1.3384215 1.3794712 1.3827391 1.4097333 1.4178754 1.4515806 1.4929710 1.5201968 1.5513862 1.5556329 1.5599373 1.5708783 1.6079988 1.6109829 1.6343446 1.6933885 1.9411813 1.9628445 1.9775273 1.9986703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00110 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037101 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157963 -1.5104457 -1.5101246 -1.5091801 -1.5076202 -1.5056880 -1.5046736 -1.5034997 -1.5030691 -1.5029303 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980321 -1.4979296 -1.4964391 -0.3236222 -0.1250131 -0.1029721 -0.0696913 0.1683458 0.2521070 0.3361096 0.3854138 0.4020702 0.4564015 0.4961002 0.4961195 0.5146884 0.5175303 0.5257243 0.5427538 0.5560682 0.5596351 0.6971982 0.7501593 0.8762701 0.9143130 0.9186653 0.9518102 1.0241118 1.0265879 1.0502860 1.1271392 1.1775980 1.2803185 1.2805887 1.3211762 1.3342531 1.3384269 1.3794721 1.3827385 1.4097335 1.4178769 1.4515858 1.4929594 1.5201679 1.5513823 1.5556180 1.5599113 1.5708965 1.6080306 1.6109994 1.6343743 1.6934060 1.9410775 1.9629461 1.9774993 1.9986819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2066.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00165 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037101 -3.3037018 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164567 -1.5157962 -1.5104456 -1.5101245 -1.5091801 -1.5076202 -1.5056880 -1.5046737 -1.5034996 -1.5030691 -1.5029303 -1.5022062 -1.5021278 -1.5020457 -1.5011867 -1.5010029 -1.4997812 -1.4980320 -1.4979296 -1.4964391 -0.3236206 -0.1250117 -0.1029707 -0.0696900 0.1683475 0.2521085 0.3361101 0.3854144 0.4020716 0.4564021 0.4961004 0.4961191 0.5146881 0.5175296 0.5257243 0.5427521 0.5560678 0.5596349 0.6971979 0.7501461 0.8762696 0.9143074 0.9186669 0.9518010 1.0240526 1.0266290 1.0502624 1.1271581 1.1775925 1.2803404 1.2806031 1.3211781 1.3342355 1.3384360 1.3794737 1.3827375 1.4097338 1.4178794 1.4515945 1.4929401 1.5201199 1.5513758 1.5555933 1.5598680 1.5709268 1.6080837 1.6110270 1.6344239 1.6934352 1.9409067 1.9631135 1.9774529 1.9987010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00220 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037101 -3.3037018 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164566 -1.5157961 -1.5104454 -1.5101243 -1.5091802 -1.5076203 -1.5056880 -1.5046737 -1.5034996 -1.5030690 -1.5029302 -1.5022062 -1.5021278 -1.5020458 -1.5011868 -1.5010030 -1.4997812 -1.4980320 -1.4979295 -1.4964391 -0.3236183 -0.1250098 -0.1029687 -0.0696881 0.1683500 0.2521104 0.3361109 0.3854152 0.4020735 0.4564029 0.4961007 0.4961187 0.5146875 0.5175287 0.5257243 0.5427498 0.5560672 0.5596346 0.6971974 0.7501276 0.8762688 0.9142995 0.9186693 0.9517882 1.0239726 1.0266834 1.0502293 1.1271845 1.1775848 1.2803710 1.2806231 1.3211807 1.3342109 1.3384486 1.3794759 1.3827362 1.4097343 1.4178830 1.4516066 1.4929132 1.5200528 1.5513667 1.5555588 1.5598074 1.5709692 1.6081578 1.6110656 1.6344931 1.6934759 1.9406719 1.9633434 1.9773881 1.9987277 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)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00275 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140521 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037101 -3.3037018 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164564 -1.5157959 -1.5104451 -1.5101241 -1.5091802 -1.5076204 -1.5056881 -1.5046738 -1.5034995 -1.5030690 -1.5029302 -1.5022063 -1.5021278 -1.5020459 -1.5011869 -1.5010031 -1.4997812 -1.4980320 -1.4979295 -1.4964391 -0.3236154 -0.1250073 -0.1029661 -0.0696857 0.1683532 0.2521130 0.3361118 0.3854162 0.4020760 0.4564039 0.4961010 0.4961181 0.5146869 0.5175276 0.5257242 0.5427468 0.5560664 0.5596342 0.6971969 0.7501038 0.8762678 0.9142894 0.9186723 0.9517717 1.0238743 1.0267491 1.0501867 1.1272185 1.1775750 1.2804103 1.2806489 1.3211839 1.3341794 1.3384649 1.3794787 1.3827344 1.4097349 1.4178876 1.4516221 1.4928788 1.5199667 1.5513546 1.5555147 1.5597297 1.5710236 1.6082529 1.6111152 1.6345820 1.6935283 1.9403769 1.9636321 1.9773050 1.9987617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2262.862 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00330 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140521 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037102 -3.3037019 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164561 -1.5157957 -1.5104448 -1.5101238 -1.5091803 -1.5076205 -1.5056882 -1.5046739 -1.5034994 -1.5030690 -1.5029301 -1.5022064 -1.5021278 -1.5020460 -1.5011870 -1.5010032 -1.4997811 -1.4980320 -1.4979295 -1.4964391 -0.3236118 -0.1250042 -0.1029630 -0.0696828 0.1683571 0.2521161 0.3361129 0.3854175 0.4020791 0.4564051 0.4961015 0.4961174 0.5146861 0.5175261 0.5257242 0.5427431 0.5560655 0.5596336 0.6971962 0.7500747 0.8762666 0.9142770 0.9186760 0.9517515 1.0237597 1.0268236 1.0501348 1.1272600 1.1775629 1.2804583 1.2806803 1.3211877 1.3341411 1.3384848 1.3794822 1.3827323 1.4097357 1.4178931 1.4516409 1.4928370 1.5198617 1.5513396 1.5554612 1.5596350 1.5710900 1.6083689 1.6111758 1.6346904 1.6935923 1.9400261 1.9639750 1.9772040 1.9988028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1980.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00385 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140521 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037102 -3.3037019 -3.2772308 -3.2772247 -3.2565231 -3.2565226 -1.5164558 -1.5157954 -1.5104445 -1.5101234 -1.5091804 -1.5076206 -1.5056882 -1.5046740 -1.5034993 -1.5030689 -1.5029300 -1.5022065 -1.5021278 -1.5020461 -1.5011870 -1.5010033 -1.4997811 -1.4980320 -1.4979294 -1.4964391 -0.3236075 -0.1250006 -0.1029593 -0.0696793 0.1683618 0.2521197 0.3361143 0.3854190 0.4020827 0.4564066 0.4961020 0.4961165 0.5146851 0.5175245 0.5257242 0.5427388 0.5560643 0.5596330 0.6971954 0.7500404 0.8762651 0.9142623 0.9186803 0.9517278 1.0236310 1.0269051 1.0500734 1.1273090 1.1775487 1.2805151 1.2807174 1.3211921 1.3340960 1.3385083 1.3794862 1.3827298 1.4097366 1.4178997 1.4516630 1.4927879 1.5197380 1.5513214 1.5553985 1.5595235 1.5711681 1.6085057 1.6112475 1.6348180 1.6936678 1.9396244 1.9643676 1.9770853 1.9988508 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00441 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140521 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037103 -3.3037020 -3.2772308 -3.2772247 -3.2565231 -3.2565226 -1.5164555 -1.5157951 -1.5104440 -1.5101230 -1.5091805 -1.5076208 -1.5056883 -1.5046741 -1.5034992 -1.5030689 -1.5029299 -1.5022066 -1.5021278 -1.5020462 -1.5011872 -1.5010034 -1.4997811 -1.4980320 -1.4979294 -1.4964390 -0.3236026 -0.1249965 -0.1029550 -0.0696753 0.1683671 0.2521240 0.3361158 0.3854207 0.4020869 0.4564083 0.4961026 0.4961155 0.5146840 0.5175225 0.5257241 0.5427338 0.5560630 0.5596323 0.6971945 0.7500008 0.8762634 0.9142453 0.9186854 0.9517003 1.0234898 1.0269918 1.0500026 1.1273655 1.1775323 1.2805805 1.2807602 1.3211969 1.3340443 1.3385354 1.3794909 1.3827269 1.4097376 1.4179074 1.4516882 1.4927316 1.5195957 1.5512998 1.5553269 1.5593954 1.5712581 1.6086630 1.6113302 1.6349649 1.6937547 1.9391764 1.9648048 1.9769492 1.9989053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2160.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00496 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140521 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037103 -3.3037020 -3.2772308 -3.2772247 -3.2565231 -3.2565226 -1.5164551 -1.5157947 -1.5104436 -1.5101225 -1.5091807 -1.5076209 -1.5056884 -1.5046743 -1.5034991 -1.5030688 -1.5029297 -1.5022067 -1.5021278 -1.5020464 -1.5011873 -1.5010036 -1.4997810 -1.4980320 -1.4979293 -1.4964390 -0.3235970 -0.1249918 -0.1029501 -0.0696707 0.1683731 0.2521288 0.3361176 0.3854227 0.4020917 0.4564103 0.4961033 0.4961144 0.5146828 0.5175203 0.5257241 0.5427281 0.5560616 0.5596315 0.6971934 0.7499559 0.8762615 0.9142261 0.9186911 0.9516693 1.0233376 1.0270823 1.0499224 1.1274296 1.1775136 1.2806546 1.2808086 1.3212020 1.3339861 1.3385662 1.3794962 1.3827236 1.4097388 1.4179160 1.4517165 1.4926684 1.5194351 1.5512743 1.5552469 1.5592508 1.5713596 1.6088406 1.6114240 1.6351306 1.6938531 1.9386869 1.9652821 1.9767961 1.9989660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00551 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140947 -6.5140517 -6.5140485 -6.5119979 -6.5119847 -6.5116744 -6.5116733 -6.5045891 -6.5045871 -6.5045668 -6.5044633 -5.7619238 -5.7619181 -3.3037104 -3.3037002 -3.2772308 -3.2772246 -3.2565227 -3.2565225 -1.5164478 -1.5157588 -1.5102726 -1.5101158 -1.5091513 -1.5076208 -1.5056689 -1.5046585 -1.5034943 -1.5030557 -1.5029177 -1.5021274 -1.5020862 -1.5020212 -1.5011677 -1.5009994 -1.4997799 -1.4980269 -1.4979282 -1.4964362 -0.3235908 -0.1249865 -0.1029447 -0.0696655 0.1683800 0.2521342 0.3361196 0.3854251 0.4020970 0.4564129 0.4961058 0.4961135 0.5146814 0.5175395 0.5257246 0.5427274 0.5560628 0.5596309 0.6971928 0.7499069 0.8762597 0.9142074 0.9186983 0.9516356 1.0231782 1.0271756 1.0498329 1.1275032 1.1774928 1.2807385 1.2808659 1.3212465 1.3339216 1.3386012 1.3795022 1.3827211 1.4097436 1.4179284 1.4517512 1.4925989 1.5193191 1.5512489 1.5551696 1.5590960 1.5716898 1.6090736 1.6115464 1.6353348 1.6939630 1.9381756 1.9657969 1.9766264 1.9990345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00606 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140948 -6.5140517 -6.5140485 -6.5119979 -6.5119847 -6.5116744 -6.5116734 -6.5045891 -6.5045871 -6.5045668 -6.5044633 -5.7619238 -5.7619181 -3.3037105 -3.3037003 -3.2772308 -3.2772246 -3.2565227 -3.2565225 -1.5164473 -1.5157584 -1.5102724 -1.5101152 -1.5091516 -1.5076210 -1.5056691 -1.5046587 -1.5034941 -1.5030557 -1.5029175 -1.5021274 -1.5020868 -1.5020215 -1.5011679 -1.5009996 -1.4997798 -1.4980269 -1.4979282 -1.4964362 -0.3235839 -0.1249807 -0.1029387 -0.0696599 0.1683875 0.2521401 0.3361218 0.3854276 0.4021029 0.4564153 0.4961066 0.4961121 0.5146798 0.5175367 0.5257245 0.5427204 0.5560609 0.5596299 0.6971915 0.7498516 0.8762574 0.9141836 0.9187053 0.9515973 1.0230072 1.0272705 1.0497340 1.1275823 1.1774698 1.2808299 1.2809254 1.3212519 1.3338508 1.3386392 1.3795087 1.3827170 1.4097451 1.4179390 1.4517853 1.4925226 1.5191216 1.5512144 1.5550743 1.5589195 1.5718138 1.6092923 1.6116624 1.6355374 1.6940840 1.9376156 1.9663415 1.9764403 1.9991067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00661 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140948 -6.5140517 -6.5140485 -6.5119979 -6.5119847 -6.5116744 -6.5116734 -6.5045891 -6.5045871 -6.5045668 -6.5044633 -5.7619238 -5.7619181 -3.3037105 -3.3037004 -3.2772308 -3.2772246 -3.2565227 -3.2565225 -1.5164468 -1.5157580 -1.5102720 -1.5101146 -1.5091519 -1.5076212 -1.5056693 -1.5046590 -1.5034939 -1.5030556 -1.5029173 -1.5021274 -1.5020874 -1.5020217 -1.5011686 -1.5010042 -1.4997797 -1.4980269 -1.4979281 -1.4964362 -0.3235764 -0.1249744 -0.1029321 -0.0696538 0.1683957 0.2521466 0.3361242 0.3854302 0.4021093 0.4564179 0.4961075 0.4961106 0.5146781 0.5175337 0.5257245 0.5427127 0.5560589 0.5596289 0.6971900 0.7497910 0.8762548 0.9141575 0.9187130 0.9515556 1.0228280 1.0273665 1.0496258 1.1276688 1.1774445 1.2809300 1.2809904 1.3212572 1.3337741 1.3386809 1.3795158 1.3827125 1.4097468 1.4179507 1.4518222 1.4924400 1.5189064 1.5511748 1.5549720 1.5587273 1.5719491 1.6095306 1.6117895 1.6357582 1.6942161 1.9370263 1.9669139 1.9762384 1.9991840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00716 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140948 -6.5140517 -6.5140495 -6.5119979 -6.5119854 -6.5116754 -6.5116734 -6.5045894 -6.5045870 -6.5045670 -6.5044633 -5.7619237 -5.7619181 -3.3037106 -3.3037006 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164467 -1.5157575 -1.5102724 -1.5101139 -1.5091522 -1.5076429 -1.5056695 -1.5047063 -1.5034961 -1.5030609 -1.5029171 -1.5021274 -1.5020880 -1.5020527 -1.5011686 -1.5010094 -1.4997796 -1.4980415 -1.4979295 -1.4964362 -0.3235682 -0.1249675 -0.1029249 -0.0696472 0.1684045 0.2521536 0.3361268 0.3854323 0.4021163 0.4564207 0.4961085 0.4961089 0.5146708 0.5175304 0.5257244 0.5427043 0.5560553 0.5596277 0.6971884 0.7497239 0.8762519 0.9141290 0.9187214 0.9515102 1.0226403 1.0274621 1.0495083 1.1277628 1.1774171 1.2810386 1.2810609 1.3212622 1.3336915 1.3387262 1.3795236 1.3827076 1.4097486 1.4179580 1.4518617 1.4923514 1.5186703 1.5511207 1.5548631 1.5585197 1.5720953 1.6097850 1.6119276 1.6359968 1.6943509 1.9363935 1.9675043 1.9760211 1.9992660 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)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00771 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140948 -6.5140517 -6.5140496 -6.5119979 -6.5119854 -6.5116754 -6.5116734 -6.5045894 -6.5045870 -6.5045670 -6.5044633 -5.7619237 -5.7619181 -3.3037107 -3.3037007 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164461 -1.5157570 -1.5102719 -1.5101132 -1.5091525 -1.5076432 -1.5056697 -1.5047067 -1.5034959 -1.5030608 -1.5029168 -1.5021274 -1.5020886 -1.5020530 -1.5011687 -1.5010076 -1.4997796 -1.4980415 -1.4979294 -1.4964362 -0.3235594 -0.1249600 -0.1029172 -0.0696400 0.1684141 0.2521612 0.3361295 0.3854355 0.4021238 0.4564238 0.4961071 0.4961096 0.5146688 0.5175268 0.5257243 0.5426953 0.5560530 0.5596264 0.6971868 0.7496529 0.8762489 0.9140981 0.9187305 0.9514614 1.0224463 1.0275587 1.0493815 1.1278644 1.1773874 1.2811369 1.2811558 1.3212667 1.3336035 1.3387752 1.3795319 1.3827023 1.4097506 1.4179717 1.4519036 1.4922572 1.5184209 1.5510688 1.5547493 1.5582971 1.5722523 1.6100615 1.6120768 1.6362530 1.6945051 1.9357549 1.9681228 1.9757889 1.9993524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 581.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00826 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140948 -6.5140518 -6.5140496 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044633 -5.7619237 -5.7619181 -3.3037108 -3.3037008 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164455 -1.5157565 -1.5102714 -1.5101124 -1.5091528 -1.5076435 -1.5056699 -1.5047071 -1.5034957 -1.5030608 -1.5029165 -1.5021274 -1.5020893 -1.5020534 -1.5011690 -1.5010079 -1.4997795 -1.4980416 -1.4979293 -1.4964362 -0.3235499 -0.1249520 -0.1029090 -0.0696322 0.1684244 0.2521693 0.3361326 0.3854388 0.4021319 0.4564271 0.4961052 0.4961108 0.5146667 0.5175230 0.5257242 0.5426856 0.5560505 0.5596251 0.6971850 0.7495767 0.8762456 0.9140649 0.9187402 0.9514090 1.0222454 1.0276550 1.0492456 1.1279734 1.1773555 1.2812182 1.2812815 1.3212706 1.3335102 1.3388278 1.3795408 1.3826967 1.4097527 1.4179865 1.4519477 1.4921575 1.5181549 1.5510097 1.5546308 1.5580597 1.5724200 1.6103568 1.6122372 1.6365265 1.6946703 1.9350961 1.9687596 1.9755421 1.9994427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00881 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140948 -6.5140518 -6.5140497 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044633 -5.7619237 -5.7619181 -3.3037110 -3.3037009 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164448 -1.5157559 -1.5102709 -1.5101116 -1.5091532 -1.5076438 -1.5056702 -1.5047075 -1.5034954 -1.5030607 -1.5029163 -1.5021274 -1.5020899 -1.5020537 -1.5011693 -1.5010083 -1.4997794 -1.4980416 -1.4979292 -1.4964362 -0.3235397 -0.1249434 -0.1029001 -0.0696240 0.1684354 0.2521781 0.3361358 0.3854424 0.4021405 0.4564307 0.4961032 0.4961120 0.5146644 0.5175190 0.5257241 0.5426751 0.5560478 0.5596236 0.6971830 0.7494953 0.8762420 0.9140293 0.9187506 0.9513532 1.0220380 1.0277508 1.0491004 1.1280899 1.1773214 1.2813049 1.2814156 1.3212735 1.3334119 1.3388840 1.3795503 1.3826906 1.4097551 1.4180022 1.4519939 1.4920528 1.5178725 1.5509425 1.5545088 1.5578080 1.5725981 1.6106704 1.6124086 1.6368168 1.6948462 1.9344194 1.9694125 1.9752812 1.9995366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00936 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140949 -6.5140518 -6.5140497 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044633 -5.7619237 -5.7619181 -3.3037111 -3.3037010 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164441 -1.5157552 -1.5102703 -1.5101107 -1.5091535 -1.5076442 -1.5056704 -1.5047080 -1.5034951 -1.5030606 -1.5029160 -1.5021274 -1.5020906 -1.5020541 -1.5011697 -1.5010086 -1.4997793 -1.4980416 -1.4979291 -1.4964361 -0.3235289 -0.1249343 -0.1028907 -0.0696152 0.1684472 0.2521874 0.3361392 0.3854462 0.4021497 0.4564344 0.4961010 0.4961134 0.5146620 0.5175147 0.5257240 0.5426641 0.5560449 0.5596221 0.6971809 0.7494088 0.8762382 0.9139914 0.9187616 0.9512940 1.0218243 1.0278458 1.0489460 1.1282138 1.1772851 1.2813969 1.2815583 1.3212752 1.3333089 1.3389439 1.3795604 1.3826841 1.4097576 1.4180190 1.4520421 1.4919433 1.5175741 1.5508662 1.5543842 1.5575422 1.5727864 1.6110020 1.6125911 1.6371237 1.6950328 1.9337268 1.9700795 1.9750068 1.9996335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00991 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140949 -6.5140518 -6.5140497 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037112 -3.3037011 -3.2772310 -3.2772246 -3.2565227 -3.2565225 -1.5164433 -1.5157546 -1.5102696 -1.5101097 -1.5091539 -1.5076446 -1.5056707 -1.5047084 -1.5034949 -1.5030605 -1.5029156 -1.5021274 -1.5020913 -1.5020545 -1.5011700 -1.5010090 -1.4997791 -1.4980417 -1.4979290 -1.4964361 -0.3235175 -0.1249246 -0.1028807 -0.0696058 0.1684596 0.2521972 0.3361428 0.3854503 0.4021595 0.4564384 0.4960988 0.4961148 0.5146594 0.5175101 0.5257239 0.5426523 0.5560419 0.5596204 0.6971787 0.7493171 0.8762342 0.9139509 0.9187733 0.9512314 1.0216045 1.0279400 1.0487825 1.1283452 1.1772465 1.2814941 1.2817094 1.3212755 1.3332016 1.3390075 1.3795710 1.3826772 1.4097604 1.4180369 1.4520919 1.4918295 1.5172602 1.5507797 1.5542584 1.5572627 1.5729847 1.6113512 1.6127847 1.6374468 1.6952300 1.9330202 1.9707586 1.9747192 1.9997332 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01046 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140949 -6.5140518 -6.5140498 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037113 -3.3037013 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164425 -1.5157538 -1.5102689 -1.5101087 -1.5091543 -1.5076450 -1.5056710 -1.5047089 -1.5034945 -1.5030603 -1.5029153 -1.5021274 -1.5020920 -1.5020550 -1.5011704 -1.5010094 -1.4997790 -1.4980417 -1.4979289 -1.4964361 -0.3235054 -0.1249144 -0.1028701 -0.0695959 0.1684727 0.2522077 0.3361466 0.3854545 0.4021698 0.4564426 0.4960963 0.4961162 0.5146567 0.5175053 0.5257238 0.5426398 0.5560387 0.5596187 0.6971764 0.7492203 0.8762299 0.9139081 0.9187857 0.9511654 1.0213787 1.0280332 1.0486099 1.1284840 1.1772057 1.2815964 1.2818688 1.3212740 1.3330902 1.3390748 1.3795823 1.3826699 1.4097633 1.4180557 1.4521432 1.4917117 1.5169310 1.5506819 1.5541325 1.5569699 1.5731928 1.6117178 1.6129895 1.6377857 1.6954377 1.9323011 1.9714481 1.9744188 1.9998352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 581.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01101 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140949 -6.5140518 -6.5140498 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037115 -3.3037014 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164417 -1.5157531 -1.5102681 -1.5101076 -1.5091547 -1.5076454 -1.5056712 -1.5047094 -1.5034942 -1.5030602 -1.5029150 -1.5021273 -1.5020927 -1.5020554 -1.5011707 -1.5010098 -1.4997789 -1.4980417 -1.4979287 -1.4964361 -0.3234926 -0.1249036 -0.1028590 -0.0695855 0.1684866 0.2522187 0.3361507 0.3854591 0.4021807 0.4564471 0.4960938 0.4961178 0.5146538 0.5175002 0.5257237 0.5426267 0.5560353 0.5596168 0.6971739 0.7491183 0.8762254 0.9138628 0.9187988 0.9510960 1.0211470 1.0281254 1.0484283 1.1286301 1.1771627 1.2817039 1.2820366 1.3212703 1.3329753 1.3391457 1.3795941 1.3826622 1.4097665 1.4180756 1.4521958 1.4915903 1.5165869 1.5505716 1.5540078 1.5566642 1.5734104 1.6121013 1.6132053 1.6381401 1.6956557 1.9315710 1.9721467 1.9741062 1.9999391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01156 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140949 -6.5140518 -6.5140499 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037116 -3.3037016 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164408 -1.5157523 -1.5102673 -1.5101065 -1.5091551 -1.5076459 -1.5056715 -1.5047099 -1.5034939 -1.5030601 -1.5029146 -1.5021273 -1.5020935 -1.5020559 -1.5011711 -1.5010102 -1.4997788 -1.4980418 -1.4979286 -1.4964360 -0.3234792 -0.1248923 -0.1028473 -0.0695746 0.1685012 0.2522302 0.3361549 0.3854638 0.4021921 0.4564517 0.4960911 0.4961195 0.5146508 0.5174949 0.5257236 0.5426129 0.5560318 0.5596149 0.6971713 0.7490112 0.8762206 0.9138150 0.9188125 0.9510234 1.0209096 1.0282164 1.0482377 1.1287837 1.1771174 1.2818164 1.2822127 1.3212643 1.3328572 1.3392203 1.3796065 1.3826541 1.4097699 1.4180965 1.4522495 1.4914656 1.5162283 1.5504476 1.5538856 1.5563460 1.5736374 1.6125014 1.6134322 1.6385096 1.6958838 1.9308311 1.9728531 1.9737817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01211 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140950 -6.5140519 -6.5140499 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037118 -3.3037017 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164398 -1.5157515 -1.5102664 -1.5101053 -1.5091556 -1.5076463 -1.5056718 -1.5047104 -1.5034935 -1.5030600 -1.5029142 -1.5021273 -1.5020942 -1.5020563 -1.5011715 -1.5010106 -1.4997786 -1.4980418 -1.4979285 -1.4964360 -0.3234651 -0.1248804 -0.1028350 -0.0695631 0.1685164 0.2522423 0.3361594 0.3854688 0.4022041 0.4564566 0.4960883 0.4961212 0.5146477 0.5174893 0.5257234 0.5425983 0.5560281 0.5596129 0.6971686 0.7488991 0.8762156 0.9137646 0.9188269 0.9509475 1.0206665 1.0283063 1.0480381 1.1289447 1.1770698 1.2819339 1.2823970 1.3212554 1.3327363 1.3392985 1.3796194 1.3826456 1.4097735 1.4181184 1.4523039 1.4913382 1.5158557 1.5503089 1.5537672 1.5560155 1.5738735 1.6129176 1.6136703 1.6388937 1.6961220 1.9300826 1.9734458 1.9735659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01267 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140950 -6.5140519 -6.5140499 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045670 -6.5044634 -5.7619237 -5.7619181 -3.3037119 -3.3037019 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164389 -1.5157506 -1.5102654 -1.5101041 -1.5091560 -1.5076468 -1.5056722 -1.5047110 -1.5034931 -1.5030598 -1.5029138 -1.5021273 -1.5020950 -1.5020568 -1.5011720 -1.5010111 -1.4997785 -1.4980418 -1.4979283 -1.4964360 -0.3234504 -0.1248680 -0.1028222 -0.0695511 0.1685324 0.2522550 0.3361640 0.3854740 0.4022166 0.4564618 0.4960853 0.4961230 0.5146444 0.5174834 0.5257233 0.5425831 0.5560242 0.5596108 0.6971657 0.7487819 0.8762103 0.9137118 0.9188420 0.9508683 1.0204177 1.0283950 1.0478296 1.1291130 1.1770200 1.2820562 1.2825896 1.3212433 1.3326131 1.3393805 1.3796329 1.3826366 1.4097774 1.4181413 1.4523589 1.4912084 1.5154693 1.5501545 1.5536536 1.5556733 1.5741185 1.6133496 1.6139194 1.6392922 1.6963701 1.9293262 1.9730989 1.9742843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01322 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140950 -6.5140519 -6.5140500 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045669 -6.5044634 -5.7619237 -5.7619181 -3.3037121 -3.3037021 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164378 -1.5157497 -1.5102644 -1.5101028 -1.5091565 -1.5076473 -1.5056725 -1.5047115 -1.5034927 -1.5030597 -1.5029134 -1.5021273 -1.5020957 -1.5020573 -1.5011724 -1.5010116 -1.4997783 -1.4980418 -1.4979282 -1.4964360 -0.3234350 -0.1248550 -0.1028087 -0.0695386 0.1685491 0.2522683 0.3361689 0.3854794 0.4022297 0.4564671 0.4960822 0.4961249 0.5146409 0.5174773 0.5257232 0.5425672 0.5560202 0.5596085 0.6971627 0.7486596 0.8762048 0.9136564 0.9188577 0.9507860 1.0201634 1.0284824 1.0476123 1.1292887 1.1769680 1.2821834 1.2827903 1.3212274 1.3324881 1.3394661 1.3796469 1.3826272 1.4097815 1.4181653 1.4524142 1.4910768 1.5150696 1.5499837 1.5535457 1.5553198 1.5743720 1.6137970 1.6141797 1.6397045 1.6966279 1.9285630 1.9727412 1.9750072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01377 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140950 -6.5140519 -6.5140500 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045870 -6.5045669 -6.5044634 -5.7619237 -5.7619181 -3.3037123 -3.3037023 -3.2772309 -3.2772245 -3.2565226 -3.2565224 -1.5164368 -1.5157487 -1.5102634 -1.5101015 -1.5091570 -1.5076478 -1.5056728 -1.5047121 -1.5034923 -1.5030595 -1.5029130 -1.5021273 -1.5020965 -1.5020578 -1.5011729 -1.5010121 -1.4997782 -1.4980419 -1.4979280 -1.4964359 -0.3234190 -0.1248415 -0.1027947 -0.0695255 0.1685665 0.2522821 0.3361740 0.3854851 0.4022434 0.4564727 0.4960790 0.4961269 0.5146374 0.5174710 0.5257230 0.5425505 0.5560160 0.5596062 0.6971595 0.7485324 0.8761989 0.9135984 0.9188741 0.9507006 1.0199036 1.0285687 1.0473861 1.1294716 1.1769137 1.2823154 1.2829991 1.3212075 1.3323618 1.3395555 1.3796615 1.3826174 1.4097859 1.4181903 1.4524695 1.4909436 1.5146569 1.5497958 1.5534442 1.5549552 1.5746340 1.6142594 1.6144510 1.6401305 1.6968954 1.9277937 1.9723733 1.9757338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01432 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140950 -6.5140519 -6.5140501 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045869 -6.5045669 -6.5044634 -5.7619236 -5.7619180 -3.3037125 -3.3037024 -3.2772308 -3.2772244 -3.2565226 -3.2565223 -1.5164356 -1.5157477 -1.5102623 -1.5101001 -1.5091575 -1.5076484 -1.5056732 -1.5047127 -1.5034919 -1.5030594 -1.5029125 -1.5021273 -1.5020973 -1.5020584 -1.5011733 -1.5010126 -1.4997780 -1.4980419 -1.4979278 -1.4964359 -0.3234023 -0.1248274 -0.1027802 -0.0695119 0.1685846 0.2522964 0.3361792 0.3854909 0.4022576 0.4564785 0.4960756 0.4961289 0.5146336 0.5174644 0.5257228 0.5425332 0.5560116 0.5596038 0.6971562 0.7484001 0.8761928 0.9135377 0.9188911 0.9506120 1.0196383 1.0286538 1.0471511 1.1296619 1.1768571 1.2824520 1.2832159 1.3211829 1.3322347 1.3396485 1.3796766 1.3826072 1.4097906 1.4182164 1.4525246 1.4908094 1.5142318 1.5495907 1.5533495 1.5545800 1.5749041 1.6147334 1.6147365 1.6405695 1.6971723 1.9270190 1.9719955 1.9764634 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01487 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140951 -6.5140520 -6.5140501 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045894 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037127 -3.3037026 -3.2772308 -3.2772244 -3.2565225 -3.2565223 -1.5164345 -1.5157466 -1.5102611 -1.5100986 -1.5091580 -1.5076489 -1.5056736 -1.5047133 -1.5034915 -1.5030592 -1.5029121 -1.5021273 -1.5020981 -1.5020589 -1.5011738 -1.5010131 -1.4997779 -1.4980419 -1.4979276 -1.4964358 -0.3233849 -0.1248127 -0.1027651 -0.0694977 0.1686034 0.2523114 0.3361847 0.3854971 0.4022724 0.4564845 0.4960721 0.4961310 0.5146298 0.5174575 0.5257227 0.5425152 0.5560071 0.5596013 0.6971528 0.7482628 0.8761865 0.9134744 0.9189089 0.9505204 1.0193675 1.0287378 1.0469075 1.1298595 1.1767982 1.2825932 1.2834408 1.3211531 1.3321075 1.3397452 1.3796922 1.3825965 1.4097956 1.4182435 1.4525792 1.4906747 1.5137945 1.5493681 1.5532619 1.5541946 1.5751821 1.6150269 1.6152278 1.6410214 1.6974584 1.9262394 1.9716081 1.9771951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01542 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140951 -6.5140520 -6.5140502 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037129 -3.3037028 -3.2772308 -3.2772244 -3.2565225 -3.2565223 -1.5164333 -1.5157455 -1.5102598 -1.5100971 -1.5091585 -1.5076495 -1.5056739 -1.5047139 -1.5034910 -1.5030590 -1.5029116 -1.5021273 -1.5020989 -1.5020595 -1.5011743 -1.5010137 -1.4997777 -1.4980419 -1.4979275 -1.4964358 -0.3233669 -0.1247975 -0.1027493 -0.0694831 0.1686230 0.2523269 0.3361904 0.3855034 0.4022877 0.4564908 0.4960685 0.4961332 0.5146258 0.5174504 0.5257225 0.5424964 0.5560024 0.5595987 0.6971492 0.7481206 0.8761798 0.9134084 0.9189273 0.9504259 1.0190914 1.0288206 1.0466552 1.1300643 1.1767370 1.2827389 1.2836736 1.3211177 1.3319807 1.3398457 1.3797084 1.3825853 1.4098009 1.4182716 1.4526329 1.4905399 1.5133454 1.5491284 1.5531813 1.5537993 1.5754678 1.6153314 1.6157330 1.6414857 1.6977537 1.9254556 1.9712115 1.9779284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01597 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140951 -6.5140520 -6.5140502 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037131 -3.3037030 -3.2772308 -3.2772244 -3.2565225 -3.2565223 -1.5164320 -1.5157444 -1.5102586 -1.5100956 -1.5091590 -1.5076501 -1.5056743 -1.5047146 -1.5034905 -1.5030588 -1.5029111 -1.5021272 -1.5020998 -1.5020601 -1.5011748 -1.5010142 -1.4997775 -1.4980419 -1.4979273 -1.4964358 -0.3233483 -0.1247818 -0.1027331 -0.0694679 0.1686432 0.2523429 0.3361963 0.3855100 0.4023036 0.4564973 0.4960647 0.4961355 0.5146216 0.5174430 0.5257223 0.5424769 0.5559976 0.5595960 0.6971454 0.7479735 0.8761729 0.9133398 0.9189463 0.9503283 1.0188098 1.0289022 1.0463943 1.1302764 1.1766735 1.2828890 1.2839143 1.3210761 1.3318550 1.3399498 1.3797251 1.3825738 1.4098065 1.4183008 1.4526856 1.4904055 1.5128849 1.5488719 1.5531075 1.5533946 1.5757610 1.6156470 1.6162516 1.6419620 1.6980579 1.9246680 1.9708060 1.9786627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01652 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140951 -6.5140520 -6.5140503 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037133 -3.3037033 -3.2772308 -3.2772244 -3.2565225 -3.2565223 -1.5164308 -1.5157432 -1.5102572 -1.5100939 -1.5091596 -1.5076507 -1.5056747 -1.5047152 -1.5034901 -1.5030586 -1.5029106 -1.5021272 -1.5021006 -1.5020607 -1.5011754 -1.5010148 -1.4997773 -1.4980419 -1.4979271 -1.4964357 -0.3233290 -0.1247655 -0.1027162 -0.0694521 0.1686642 0.2523596 0.3362024 0.3855168 0.4023200 0.4565040 0.4960608 0.4961379 0.5146173 0.5174353 0.5257221 0.5424567 0.5559926 0.5595931 0.6971415 0.7478214 0.8761657 0.9132683 0.9189660 0.9502279 1.0185228 1.0289828 1.0461248 1.1304957 1.1766077 1.2830434 1.2841628 1.3210276 1.3317309 1.3400577 1.3797423 1.3825618 1.4098124 1.4183310 1.4527369 1.4902719 1.5124135 1.5485990 1.5529807 1.5530402 1.5760614 1.6159736 1.6167834 1.6424500 1.6983709 1.9238770 1.9703918 1.9793973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01707 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140952 -6.5140521 -6.5140503 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037135 -3.3037035 -3.2772307 -3.2772243 -3.2565225 -3.2565223 -1.5164294 -1.5157420 -1.5102558 -1.5100923 -1.5091602 -1.5076514 -1.5056751 -1.5047159 -1.5034895 -1.5030584 -1.5029101 -1.5021272 -1.5021015 -1.5020613 -1.5011759 -1.5010154 -1.4997771 -1.4980419 -1.4979269 -1.4964357 -0.3233090 -0.1247486 -0.1026988 -0.0694358 0.1686858 0.2523768 0.3362087 0.3855239 0.4023370 0.4565109 0.4960567 0.4961404 0.5146129 0.5174274 0.5257219 0.5424358 0.5559874 0.5595902 0.6971375 0.7476645 0.8761582 0.9131941 0.9189864 0.9501246 1.0182304 1.0290623 1.0458469 1.1307223 1.1765396 1.2832021 1.2844191 1.3209718 1.3316091 1.3401693 1.3797601 1.3825493 1.4098187 1.4183622 1.4527865 1.4901397 1.5119314 1.5483104 1.5525582 1.5529789 1.5763688 1.6163112 1.6173280 1.6429492 1.6986924 1.9230831 1.9699694 1.9801318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01762 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140952 -6.5140521 -6.5140504 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037137 -3.3037037 -3.2772307 -3.2772243 -3.2565225 -3.2565222 -1.5164280 -1.5157408 -1.5102543 -1.5100905 -1.5091608 -1.5076521 -1.5056756 -1.5047166 -1.5034890 -1.5030582 -1.5029095 -1.5021272 -1.5021024 -1.5020620 -1.5011765 -1.5010160 -1.4997769 -1.4980420 -1.4979266 -1.4964356 -0.3232884 -0.1247312 -0.1026808 -0.0694190 0.1687082 0.2523945 0.3362152 0.3855311 0.4023545 0.4565181 0.4960526 0.4961429 0.5146083 0.5174193 0.5257217 0.5424141 0.5559821 0.5595872 0.6971333 0.7475027 0.8761504 0.9131170 0.9190075 0.9500186 1.0179328 1.0291408 1.0455606 1.1309560 1.1764692 1.2833649 1.2846830 1.3209080 1.3314902 1.3402846 1.3797784 1.3825364 1.4098254 1.4183945 1.4528341 1.4900094 1.5114392 1.5480066 1.5521272 1.5529233 1.5766829 1.6166597 1.6178849 1.6434595 1.6990224 1.9222867 1.9695390 1.9808657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01817 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140952 -6.5140521 -6.5140504 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045869 -6.5045669 -6.5044635 -5.7619236 -5.7619180 -3.3037140 -3.3037040 -3.2772307 -3.2772243 -3.2565224 -3.2565222 -1.5164266 -1.5157395 -1.5102528 -1.5100888 -1.5091614 -1.5076527 -1.5056760 -1.5047173 -1.5034885 -1.5030580 -1.5029090 -1.5021272 -1.5021033 -1.5020626 -1.5011771 -1.5010167 -1.4997767 -1.4980420 -1.4979264 -1.4964356 -0.3232671 -0.1247133 -0.1026623 -0.0694017 0.1687313 0.2524128 0.3362219 0.3855386 0.4023727 0.4565255 0.4960482 0.4961455 0.5146036 0.5174109 0.5257215 0.5423918 0.5559766 0.5595841 0.6971289 0.7473361 0.8761423 0.9130371 0.9190292 0.9499098 1.0176298 1.0292183 1.0452659 1.1311968 1.1763965 1.2835318 1.2849547 1.3208356 1.3313749 1.3404036 1.3797971 1.3825230 1.4098325 1.4184278 1.4528794 1.4898814 1.5109370 1.5476883 1.5516883 1.5528727 1.5770036 1.6170192 1.6184539 1.6439803 1.6993607 1.9214880 1.9691008 1.9815985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01872 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140953 -6.5140521 -6.5140505 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045868 -6.5045669 -6.5044635 -5.7619235 -5.7619179 -3.3037142 -3.3037042 -3.2772307 -3.2772243 -3.2565224 -3.2565222 -1.5164252 -1.5157381 -1.5102513 -1.5100869 -1.5091620 -1.5076534 -1.5056765 -1.5047180 -1.5034879 -1.5030578 -1.5029084 -1.5021272 -1.5021042 -1.5020633 -1.5011777 -1.5010174 -1.4997765 -1.4980420 -1.4979262 -1.4964355 -0.3232452 -0.1246948 -0.1026431 -0.0693838 0.1687551 0.2524317 0.3362288 0.3855463 0.4023913 0.4565331 0.4960438 0.4961482 0.5145988 0.5174022 0.5257213 0.5423686 0.5559710 0.5595809 0.6971244 0.7471647 0.8761339 0.9129543 0.9190515 0.9497983 1.0173215 1.0292948 1.0449629 1.1314448 1.1763214 1.2837026 1.2852338 1.3207541 1.3312639 1.3405263 1.3798164 1.3825091 1.4098399 1.4184622 1.4529221 1.4897562 1.5104253 1.5473561 1.5512417 1.5528267 1.5773307 1.6173896 1.6190346 1.6445114 1.6997070 1.9206874 1.9686552 1.9823296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01927 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140953 -6.5140522 -6.5140505 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045868 -6.5045669 -6.5044635 -5.7619235 -5.7619179 -3.3037144 -3.3037045 -3.2772307 -3.2772243 -3.2565224 -3.2565222 -1.5164237 -1.5157367 -1.5102496 -1.5100850 -1.5091626 -1.5076542 -1.5056769 -1.5047188 -1.5034873 -1.5030576 -1.5029078 -1.5021272 -1.5021051 -1.5020640 -1.5011783 -1.5010180 -1.4997763 -1.4980420 -1.4979260 -1.4964355 -0.3232226 -0.1246757 -0.1026234 -0.0693654 0.1687796 0.2524511 0.3362359 0.3855543 0.4024105 0.4565410 0.4960392 0.4961510 0.5145938 0.5173933 0.5257211 0.5423448 0.5559652 0.5595776 0.6971197 0.7469885 0.8761252 0.9128686 0.9190746 0.9496842 1.0170079 1.0293705 1.0446517 1.1316999 1.1762439 1.2838773 1.2855205 1.3206629 1.3311576 1.3406527 1.3798363 1.3824948 1.4098478 1.4184977 1.4529619 1.4896342 1.5099044 1.5470108 1.5507878 1.5527848 1.5776639 1.6177709 1.6196267 1.6450524 1.7000611 1.9198852 1.9682023 1.9830588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.01982 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140953 -6.5140522 -6.5140506 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045868 -6.5045669 -6.5044636 -5.7619235 -5.7619179 -3.3037147 -3.3037047 -3.2772306 -3.2772242 -3.2565224 -3.2565222 -1.5164221 -1.5157353 -1.5102479 -1.5100831 -1.5091633 -1.5076549 -1.5056774 -1.5047195 -1.5034868 -1.5030573 -1.5029072 -1.5021271 -1.5021060 -1.5020647 -1.5011789 -1.5010187 -1.4997761 -1.4980420 -1.4979257 -1.4964354 -0.3231994 -0.1246561 -0.1026032 -0.0693465 0.1688048 0.2524711 0.3362432 0.3855625 0.4024303 0.4565490 0.4960344 0.4961538 0.5145886 0.5173841 0.5257208 0.5423202 0.5559592 0.5595741 0.6971149 0.7468076 0.8761162 0.9127799 0.9190983 0.9495676 1.0166891 1.0294452 1.0443323 1.1319621 1.1761641 1.2840558 1.2858146 1.3205616 1.3310567 1.3407829 1.3798566 1.3824800 1.4098562 1.4185342 1.4529985 1.4895160 1.5093747 1.5466528 1.5503269 1.5527466 1.5780031 1.6181630 1.6202297 1.6456030 1.7004230 1.9190816 1.9677425 1.9837856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02037 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140953 -6.5140522 -6.5140506 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045868 -6.5045669 -6.5044636 -5.7619235 -5.7619179 -3.3037150 -3.3037050 -3.2772306 -3.2772242 -3.2565224 -3.2565221 -1.5164205 -1.5157339 -1.5102462 -1.5100811 -1.5091639 -1.5076557 -1.5056779 -1.5047203 -1.5034861 -1.5030571 -1.5029066 -1.5021271 -1.5021070 -1.5020654 -1.5011795 -1.5010195 -1.4997759 -1.4980420 -1.4979255 -1.4964354 -0.3231755 -0.1246359 -0.1025823 -0.0693270 0.1688307 0.2524917 0.3362508 0.3855709 0.4024506 0.4565573 0.4960296 0.4961568 0.5145834 0.5173747 0.5257206 0.5422948 0.5559531 0.5595706 0.6971098 0.7466220 0.8761068 0.9126881 0.9191226 0.9494485 1.0163650 1.0295191 1.0440048 1.1322313 1.1760819 1.2842379 1.2861161 1.3204495 1.3309618 1.3409168 1.3798774 1.3824647 1.4098650 1.4185717 1.4530317 1.4894021 1.5088366 1.5462827 1.5498593 1.5527118 1.5783480 1.6185659 1.6208435 1.6461629 1.7007924 1.9182769 1.9672759 1.9845095 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02093 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140954 -6.5140523 -6.5140507 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045893 -6.5045868 -6.5045669 -6.5044636 -5.7619235 -5.7619179 -3.3037152 -3.3037053 -3.2772306 -3.2772242 -3.2565223 -3.2565221 -1.5164189 -1.5157323 -1.5102444 -1.5100790 -1.5091646 -1.5076565 -1.5056784 -1.5047211 -1.5034855 -1.5030569 -1.5029060 -1.5021271 -1.5021079 -1.5020662 -1.5011802 -1.5010202 -1.4997756 -1.4980420 -1.4979252 -1.4964353 -0.3231509 -0.1246152 -0.1025609 -0.0693070 0.1688574 0.2525128 0.3362585 0.3855795 0.4024715 0.4565659 0.4960245 0.4961598 0.5145780 0.5173650 0.5257204 0.5422687 0.5559469 0.5595670 0.6971047 0.7464317 0.8760971 0.9125934 0.9191476 0.9493270 1.0160358 1.0295922 1.0436693 1.1325076 1.1759974 1.2844235 1.2864248 1.3203264 1.3308732 1.3410543 1.3798987 1.3824489 1.4098743 1.4186103 1.4530611 1.4892928 1.5082902 1.5459011 1.5493854 1.5526799 1.5786985 1.6189795 1.6214676 1.6467317 1.7011691 1.9174713 1.9668028 1.9852302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02148 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140954 -6.5140523 -6.5140507 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045892 -6.5045868 -6.5045669 -6.5044636 -5.7619235 -5.7619179 -3.3037155 -3.3037055 -3.2772306 -3.2772241 -3.2565223 -3.2565221 -1.5164172 -1.5157308 -1.5102425 -1.5100769 -1.5091653 -1.5076573 -1.5056789 -1.5047219 -1.5034849 -1.5030566 -1.5029053 -1.5021271 -1.5021089 -1.5020669 -1.5011809 -1.5010210 -1.4997754 -1.4980420 -1.4979249 -1.4964352 -0.3231257 -0.1245940 -0.1025389 -0.0692864 0.1688847 0.2525345 0.3362664 0.3855884 0.4024929 0.4565746 0.4960194 0.4961629 0.5145724 0.5173551 0.5257201 0.5422418 0.5559404 0.5595633 0.6970993 0.7462367 0.8760871 0.9124955 0.9191733 0.9492031 1.0157013 1.0296645 1.0433258 1.1327909 1.1759104 1.2846126 1.2867408 1.3201917 1.3307915 1.3411956 1.3799206 1.3824326 1.4098841 1.4186500 1.4530864 1.4891887 1.5077361 1.5455085 1.5489054 1.5526505 1.5790544 1.6194039 1.6221018 1.6473092 1.7015530 1.9166650 1.9663235 1.9859473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02203 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140954 -6.5140523 -6.5140508 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045892 -6.5045868 -6.5045669 -6.5044636 -5.7619234 -5.7619179 -3.3037158 -3.3037058 -3.2772305 -3.2772241 -3.2565223 -3.2565221 -1.5164155 -1.5157292 -1.5102406 -1.5100747 -1.5091660 -1.5076581 -1.5056794 -1.5047227 -1.5034842 -1.5030563 -1.5029047 -1.5021271 -1.5021099 -1.5020677 -1.5011815 -1.5010217 -1.4997751 -1.4980419 -1.4979247 -1.4964352 -0.3230999 -0.1245721 -0.1025164 -0.0692654 0.1689128 0.2525568 0.3362745 0.3855975 0.4025149 0.4565836 0.4960141 0.4961661 0.5145667 0.5173449 0.5257198 0.5422142 0.5559339 0.5595594 0.6970937 0.7460372 0.8760768 0.9123944 0.9191997 0.9490769 1.0153617 1.0297361 1.0429744 1.1330812 1.1758211 1.2848050 1.2870639 1.3200452 1.3307170 1.3413406 1.3799429 1.3824158 1.4098944 1.4186907 1.4531074 1.4890901 1.5071745 1.5451052 1.5484198 1.5526236 1.5794155 1.6198388 1.6227458 1.6478951 1.7019437 1.9158582 1.9658380 1.9866603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02258 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140955 -6.5140524 -6.5140509 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045892 -6.5045867 -6.5045668 -6.5044636 -5.7619234 -5.7619178 -3.3037161 -3.3037061 -3.2772305 -3.2772241 -3.2565223 -3.2565220 -1.5164137 -1.5157276 -1.5102387 -1.5100725 -1.5091668 -1.5076589 -1.5056800 -1.5047235 -1.5034836 -1.5030561 -1.5029040 -1.5021271 -1.5021109 -1.5020685 -1.5011822 -1.5010225 -1.4997749 -1.4980419 -1.4979244 -1.4964351 -0.3230734 -0.1245498 -0.1024933 -0.0692437 0.1689415 0.2525796 0.3362829 0.3856068 0.4025375 0.4565928 0.4960086 0.4961693 0.5145609 0.5173345 0.5257196 0.5421858 0.5559272 0.5595555 0.6970880 0.7458331 0.8760661 0.9122902 0.9192267 0.9489486 1.0150170 1.0298070 1.0426152 1.1333784 1.1757293 1.2850007 1.2873940 1.3198866 1.3306500 1.3414893 1.3799658 1.3823986 1.4099053 1.4187325 1.4531238 1.4889975 1.5066056 1.5446917 1.5479286 1.5525987 1.5797817 1.6202844 1.6233992 1.6484891 1.7023413 1.9150511 1.9653467 1.9873690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02313 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140955 -6.5140524 -6.5140509 -6.5119979 -6.5119854 -6.5116754 -6.5116733 -6.5045892 -6.5045867 -6.5045668 -6.5044636 -5.7619234 -5.7619178 -3.3037164 -3.3037064 -3.2772305 -3.2772241 -3.2565223 -3.2565220 -1.5164119 -1.5157259 -1.5102366 -1.5100702 -1.5091675 -1.5076598 -1.5056805 -1.5047244 -1.5034829 -1.5030558 -1.5029033 -1.5021270 -1.5021119 -1.5020693 -1.5011830 -1.5010233 -1.4997746 -1.4980419 -1.4979241 -1.4964350 -0.3230462 -0.1245269 -0.1024696 -0.0692216 0.1689710 0.2526029 0.3362914 0.3856164 0.4025606 0.4566022 0.4960030 0.4961727 0.5145550 0.5173238 0.5257193 0.5421566 0.5559203 0.5595514 0.6970821 0.7456244 0.8760550 0.9121827 0.9192543 0.9488180 1.0146671 1.0298772 1.0422483 1.1336825 1.1756352 1.2851995 1.2877312 1.3197157 1.3305907 1.3416416 1.3799891 1.3823808 1.4099168 1.4187754 1.4531354 1.4889114 1.5060299 1.5442684 1.5474324 1.5525756 1.5801527 1.6207404 1.6240617 1.6490909 1.7027454 1.9142439 1.9648496 1.9880729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02368 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140955 -6.5140524 -6.5140510 -6.5119979 -6.5119854 -6.5116753 -6.5116732 -6.5045892 -6.5045867 -6.5045668 -6.5044636 -5.7619234 -5.7619178 -3.3037167 -3.3037067 -3.2772304 -3.2772240 -3.2565222 -3.2565220 -1.5164101 -1.5157242 -1.5102346 -1.5100679 -1.5091683 -1.5076607 -1.5056811 -1.5047253 -1.5034822 -1.5030555 -1.5029026 -1.5021270 -1.5021129 -1.5020701 -1.5011837 -1.5010242 -1.4997744 -1.4980419 -1.4979238 -1.4964350 -0.3230184 -0.1245034 -0.1024453 -0.0691989 0.1690012 0.2526269 0.3363001 0.3856261 0.4025842 0.4566119 0.4959973 0.4961761 0.5145489 0.5173129 0.5257190 0.5421266 0.5559133 0.5595473 0.6970760 0.7454112 0.8760436 0.9120719 0.9192826 0.9486854 1.0143122 1.0299469 1.0418737 1.1339936 1.1755385 1.2854013 1.2880752 1.3195325 1.3305393 1.3417977 1.3800130 1.3823624 1.4099289 1.4188193 1.4531419 1.4888320 1.5054475 1.5438357 1.5469313 1.5525542 1.5805286 1.6212069 1.6247332 1.6497001 1.7031558 1.9134367 1.9643471 1.9887716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02423 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140956 -6.5140525 -6.5140510 -6.5119979 -6.5119854 -6.5116753 -6.5116732 -6.5045892 -6.5045867 -6.5045668 -6.5044636 -5.7619234 -5.7619178 -3.3037170 -3.3037070 -3.2772304 -3.2772240 -3.2565222 -3.2565220 -1.5164082 -1.5157224 -1.5102324 -1.5100655 -1.5091690 -1.5076616 -1.5056816 -1.5047261 -1.5034814 -1.5030552 -1.5029018 -1.5021270 -1.5021139 -1.5020710 -1.5011844 -1.5010250 -1.4997741 -1.4980419 -1.4979235 -1.4964349 -0.3229899 -0.1244794 -0.1024205 -0.0691757 0.1690321 0.2526514 0.3363091 0.3856361 0.4026084 0.4566218 0.4959914 0.4961796 0.5145427 0.5173017 0.5257187 0.5420959 0.5559062 0.5595430 0.6970697 0.7451936 0.8760318 0.9119578 0.9193116 0.9485508 1.0139522 1.0300159 1.0414915 1.1343115 1.1754395 1.2856060 1.2884260 1.3193368 1.3304959 1.3419573 1.3800374 1.3823436 1.4099417 1.4188643 1.4531432 1.4887598 1.5048589 1.5433939 1.5464255 1.5525343 1.5809090 1.6216838 1.6254133 1.6503167 1.7035725 1.9126297 1.9638393 1.9894648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02478 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140956 -6.5140525 -6.5140511 -6.5119979 -6.5119854 -6.5116753 -6.5116732 -6.5045892 -6.5045867 -6.5045668 -6.5044637 -5.7619234 -5.7619178 -3.3037173 -3.3037074 -3.2772304 -3.2772240 -3.2565222 -3.2565219 -1.5164062 -1.5157206 -1.5102302 -1.5100630 -1.5091698 -1.5076625 -1.5056822 -1.5047270 -1.5034807 -1.5030549 -1.5029011 -1.5021270 -1.5021150 -1.5020718 -1.5011852 -1.5010259 -1.4997738 -1.4980419 -1.4979232 -1.4964348 -0.3229608 -0.1244548 -0.1023951 -0.0691520 0.1690637 0.2526764 0.3363182 0.3856464 0.4026332 0.4566319 0.4959854 0.4961832 0.5145363 0.5172902 0.5257184 0.5420643 0.5558989 0.5595386 0.6970632 0.7449715 0.8760197 0.9118404 0.9193412 0.9484142 1.0135872 1.0300845 1.0411017 1.1346362 1.1753380 1.2858136 1.2887836 1.3191288 1.3304604 1.3421207 1.3800623 1.3823242 1.4099551 1.4189104 1.4531389 1.4886952 1.5042642 1.5429432 1.5459155 1.5525157 1.5812940 1.6221710 1.6261018 1.6509402 1.7039951 1.9118230 1.9633263 1.9901521 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02533 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140956 -6.5140525 -6.5140512 -6.5119979 -6.5119854 -6.5116753 -6.5116732 -6.5045892 -6.5045866 -6.5045668 -6.5044637 -5.7619233 -5.7619178 -3.3037177 -3.3037077 -3.2772303 -3.2772239 -3.2565221 -3.2565219 -1.5164042 -1.5157188 -1.5102280 -1.5100605 -1.5091706 -1.5076634 -1.5056828 -1.5047280 -1.5034799 -1.5030546 -1.5029003 -1.5021270 -1.5021161 -1.5020727 -1.5011860 -1.5010268 -1.4997735 -1.4980419 -1.4979229 -1.4964348 -0.3229310 -0.1244297 -0.1023691 -0.0691277 0.1690960 0.2527021 0.3363276 0.3856568 0.4026585 0.4566422 0.4959792 0.4961869 0.5145298 0.5172785 0.5257180 0.5420320 0.5558915 0.5595342 0.6970566 0.7447451 0.8760071 0.9117194 0.9193715 0.9482758 1.0132173 1.0301525 1.0407045 1.1349678 1.1752340 1.2860238 1.2891478 1.3189085 1.3304327 1.3422876 1.3800877 1.3823043 1.4099692 1.4189575 1.4531290 1.4886384 1.5036637 1.5424841 1.5454014 1.5524982 1.5816833 1.6226684 1.6267984 1.6515706 1.7044235 1.9110169 1.9628083 1.9908331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02588 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140957 -6.5140526 -6.5140512 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045866 -6.5045668 -6.5044637 -5.7619233 -5.7619177 -3.3037180 -3.3037080 -3.2772303 -3.2772239 -3.2565221 -3.2565219 -1.5164022 -1.5157169 -1.5102257 -1.5100580 -1.5091714 -1.5076644 -1.5056834 -1.5047289 -1.5034792 -1.5030543 -1.5028996 -1.5021270 -1.5021171 -1.5020736 -1.5011868 -1.5010277 -1.4997733 -1.4980418 -1.4979226 -1.4964347 -0.3229006 -0.1244040 -0.1023426 -0.0691029 0.1691290 0.2527282 0.3363371 0.3856675 0.4026843 0.4566528 0.4959729 0.4961906 0.5145232 0.5172666 0.5257177 0.5419988 0.5558839 0.5595296 0.6970497 0.7445142 0.8759942 0.9115951 0.9194024 0.9481357 1.0128424 1.0302200 1.0402999 1.1353061 1.1751275 1.2862366 1.2895186 1.3186760 1.3304129 1.3424582 1.3801137 1.3822838 1.4099840 1.4190058 1.4531133 1.4885899 1.5030578 1.5420167 1.5448834 1.5524818 1.5820769 1.6231760 1.6275028 1.6522074 1.7048575 1.9102113 1.9622855 1.9915074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02643 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141132 -6.5140957 -6.5140526 -6.5140513 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045866 -6.5045668 -6.5044637 -5.7619233 -5.7619177 -3.3037183 -3.3037084 -3.2772303 -3.2772239 -3.2565221 -3.2565218 -1.5164002 -1.5157150 -1.5102233 -1.5100554 -1.5091723 -1.5076654 -1.5056840 -1.5047299 -1.5034784 -1.5030540 -1.5028988 -1.5021269 -1.5021182 -1.5020745 -1.5011876 -1.5010286 -1.4997730 -1.4980418 -1.4979222 -1.4964346 -0.3228695 -0.1243778 -0.1023154 -0.0690776 0.1691627 0.2527550 0.3363469 0.3856784 0.4027107 0.4566635 0.4959664 0.4961944 0.5145165 0.5172544 0.5257174 0.5419649 0.5558762 0.5595249 0.6970426 0.7442791 0.8759809 0.9114671 0.9194340 0.9479938 1.0124626 1.0302871 1.0398880 1.1356512 1.1750186 1.2864519 1.2898959 1.3184316 1.3304006 1.3426324 1.3801401 1.3822628 1.4099997 1.4190551 1.4530915 1.4885498 1.5024466 1.5415414 1.5443619 1.5524664 1.5824746 1.6236936 1.6282148 1.6528505 1.7052969 1.9094065 1.9617581 1.9921747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02698 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141132 -6.5140957 -6.5140527 -6.5140513 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045866 -6.5045668 -6.5044637 -5.7619233 -5.7619177 -3.3037187 -3.3037087 -3.2772302 -3.2772238 -3.2565221 -3.2565218 -1.5163980 -1.5157131 -1.5102209 -1.5100527 -1.5091731 -1.5076664 -1.5056847 -1.5047308 -1.5034776 -1.5030537 -1.5028980 -1.5021269 -1.5021193 -1.5020754 -1.5011884 -1.5010295 -1.4997727 -1.4980418 -1.4979219 -1.4964345 -0.3228377 -0.1243510 -0.1022878 -0.0690517 0.1691971 0.2527823 0.3363568 0.3856895 0.4027377 0.4566745 0.4959598 0.4961984 0.5145096 0.5172419 0.5257170 0.5419301 0.5558683 0.5595201 0.6970353 0.7440397 0.8759672 0.9113356 0.9194662 0.9478503 1.0120779 1.0303537 1.0394688 1.1360030 1.1749071 1.2866695 1.2902796 1.3181755 1.3303956 1.3428102 1.3801671 1.3822412 1.4100161 1.4191055 1.4530637 1.4885184 1.5018304 1.5410584 1.5438371 1.5524518 1.5828764 1.6242213 1.6289343 1.6534996 1.7057416 1.9086026 1.9612262 1.9928345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02753 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141132 -6.5140958 -6.5140527 -6.5140514 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045866 -6.5045668 -6.5044637 -5.7619233 -5.7619177 -3.3037190 -3.3037091 -3.2772302 -3.2772238 -3.2565220 -3.2565218 -1.5163959 -1.5157111 -1.5102184 -1.5100500 -1.5091740 -1.5076674 -1.5056853 -1.5047318 -1.5034768 -1.5030534 -1.5028971 -1.5021269 -1.5021205 -1.5020764 -1.5011892 -1.5010305 -1.4997724 -1.4980418 -1.4979216 -1.4964344 -0.3228053 -0.1243237 -0.1022595 -0.0690253 0.1692323 0.2528102 0.3363669 0.3857009 0.4027652 0.4566858 0.4959530 0.4962023 0.5145026 0.5172292 0.5257167 0.5418945 0.5558603 0.5595152 0.6970278 0.7437960 0.8759530 0.9112005 0.9194991 0.9477052 1.0116884 1.0304200 1.0390425 1.1363615 1.1747932 1.2868894 1.2906696 1.3179080 1.3303977 1.3429915 1.3801946 1.3822190 1.4100334 1.4191570 1.4530297 1.4884961 1.5012095 1.5405679 1.5433091 1.5524380 1.5832821 1.6247588 1.6296609 1.6541546 1.7061912 1.9077997 1.9606899 1.9934864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02808 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140958 -6.5140527 -6.5140515 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045865 -6.5045668 -6.5044637 -5.7619232 -5.7619177 -3.3037194 -3.3037095 -3.2772302 -3.2772238 -3.2565220 -3.2565217 -1.5163937 -1.5157090 -1.5102159 -1.5100472 -1.5091749 -1.5076684 -1.5056859 -1.5047328 -1.5034759 -1.5030530 -1.5028963 -1.5021269 -1.5021216 -1.5020773 -1.5011901 -1.5010315 -1.4997720 -1.4980417 -1.4979212 -1.4964344 -0.3227723 -0.1242958 -0.1022307 -0.0689983 0.1692681 0.2528386 0.3363773 0.3857125 0.4027933 0.4566972 0.4959461 0.4962064 0.5144955 0.5172163 0.5257163 0.5418581 0.5558522 0.5595101 0.6970200 0.7435482 0.8759385 0.9110616 0.9195327 0.9475587 1.0112941 1.0304860 1.0386092 1.1367266 1.1746767 1.2871114 1.2910657 1.3176295 1.3304066 1.3431763 1.3802227 1.3821963 1.4100515 1.4192096 1.4529894 1.4884830 1.5005841 1.5400701 1.5427782 1.5524249 1.5836917 1.6253061 1.6303944 1.6548152 1.7066456 1.9069980 1.9601495 1.9941301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02863 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140959 -6.5140528 -6.5140515 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045865 -6.5045667 -6.5044637 -5.7619232 -5.7619176 -3.3037198 -3.3037098 -3.2772301 -3.2772237 -3.2565220 -3.2565217 -1.5163915 -1.5157069 -1.5102133 -1.5100444 -1.5091758 -1.5076695 -1.5056866 -1.5047338 -1.5034751 -1.5030527 -1.5028955 -1.5021269 -1.5021227 -1.5020783 -1.5011910 -1.5010325 -1.4997717 -1.4980417 -1.4979209 -1.4964343 -0.3227386 -0.1242674 -0.1022013 -0.0689709 0.1693047 0.2528676 0.3363878 0.3857243 0.4028219 0.4567089 0.4959390 0.4962106 0.5144882 0.5172031 0.5257159 0.5418208 0.5558440 0.5595050 0.6970120 0.7432961 0.8759235 0.9109191 0.9195668 0.9474108 1.0108951 1.0305516 1.0381688 1.1370983 1.1745576 1.2873354 1.2914680 1.3173403 1.3304218 1.3433647 1.3802513 1.3821729 1.4100706 1.4192633 1.4529428 1.4884792 1.4999544 1.5395654 1.5422447 1.5524124 1.5841052 1.6258631 1.6311347 1.6554812 1.7071047 1.9061975 1.9596049 1.9947652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02919 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140959 -6.5140528 -6.5140516 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045891 -6.5045865 -6.5045667 -6.5044638 -5.7619232 -5.7619176 -3.3037201 -3.3037102 -3.2772301 -3.2772237 -3.2565219 -3.2565217 -1.5163892 -1.5157048 -1.5102107 -1.5100415 -1.5091767 -1.5076706 -1.5056873 -1.5047349 -1.5034742 -1.5030524 -1.5028946 -1.5021268 -1.5021239 -1.5020793 -1.5011918 -1.5010335 -1.4997714 -1.4980417 -1.4979205 -1.4964342 -0.3227042 -0.1242384 -0.1021713 -0.0689429 0.1693420 0.2528971 0.3363986 0.3857363 0.4028511 0.4567208 0.4959318 0.4962148 0.5144808 0.5171896 0.5257155 0.5417827 0.5558356 0.5594997 0.6970038 0.7430400 0.8759080 0.9107727 0.9196017 0.9472616 1.0104913 1.0306170 1.0377215 1.1374766 1.1744360 1.2875614 1.2918764 1.3170407 1.3304431 1.3435565 1.3802805 1.3821490 1.4100906 1.4193181 1.4528899 1.4884850 1.4993206 1.5390538 1.5417088 1.5524005 1.5845223 1.6264297 1.6318815 1.6561524 1.7075682 1.9053983 1.9590565 1.9953911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.02974 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140959 -6.5140529 -6.5140517 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045890 -6.5045865 -6.5045667 -6.5044638 -5.7619232 -5.7619176 -3.3037205 -3.3037106 -3.2772301 -3.2772237 -3.2565219 -3.2565216 -1.5163869 -1.5157026 -1.5102080 -1.5100386 -1.5091776 -1.5076717 -1.5056880 -1.5047359 -1.5034733 -1.5030520 -1.5028937 -1.5021268 -1.5021251 -1.5020803 -1.5011927 -1.5010345 -1.4997711 -1.4980416 -1.4979201 -1.4964341 -0.3226692 -0.1242089 -0.1021408 -0.0689143 0.1693800 0.2529272 0.3364095 0.3857486 0.4028808 0.4567329 0.4959244 0.4962191 0.5144733 0.5171759 0.5257151 0.5417437 0.5558271 0.5594944 0.6969954 0.7427798 0.8758922 0.9106225 0.9196372 0.9471112 1.0100830 1.0306820 1.0372673 1.1378615 1.1743118 1.2877891 1.2922906 1.3167312 1.3304701 1.3437517 1.3803102 1.3821245 1.4101116 1.4193740 1.4528307 1.4885005 1.4986831 1.5385356 1.5411705 1.5523891 1.5849431 1.6270058 1.6326346 1.6568286 1.7080359 1.9046006 1.9585043 1.9960077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03029 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5140960 -6.5140529 -6.5140517 -6.5119978 -6.5119853 -6.5116753 -6.5116732 -6.5045890 -6.5045865 -6.5045667 -6.5044638 -5.7619232 -5.7619176 -3.3037209 -3.3037110 -3.2772300 -3.2772236 -3.2565219 -3.2565216 -1.5163845 -1.5157004 -1.5102052 -1.5100356 -1.5091785 -1.5076728 -1.5056887 -1.5047370 -1.5034724 -1.5030516 -1.5028928 -1.5021268 -1.5021263 -1.5020813 -1.5011937 -1.5010356 -1.4997707 -1.4980416 -1.4979197 -1.4964340 -0.3226336 -0.1241788 -0.1021097 -0.0688853 0.1694186 0.2529579 0.3364207 0.3857610 0.4029111 0.4567453 0.4959169 0.4962235 0.5144656 0.5171619 0.5257147 0.5417039 0.5558184 0.5594889 0.6969867 0.7425156 0.8758758 0.9104684 0.9196733 0.9469597 1.0096700 1.0307469 1.0368063 1.1382529 1.1741851 1.2880186 1.2927107 1.3164121 1.3305024 1.3439503 1.3803405 1.3820993 1.4101337 1.4194310 1.4527651 1.4885258 1.4980419 1.5380111 1.5406303 1.5523782 1.5853675 1.6275913 1.6333938 1.6575097 1.7085077 1.9038045 1.9579484 1.9966143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03084 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5140960 -6.5140530 -6.5140518 -6.5119978 -6.5119853 -6.5116753 -6.5116731 -6.5045890 -6.5045864 -6.5045667 -6.5044638 -5.7619231 -5.7619176 -3.3037213 -3.3037114 -3.2772300 -3.2772236 -3.2565218 -3.2565216 -1.5163821 -1.5156982 -1.5102024 -1.5100325 -1.5091795 -1.5076739 -1.5056894 -1.5047381 -1.5034715 -1.5030513 -1.5028919 -1.5021275 -1.5021268 -1.5020824 -1.5011946 -1.5010366 -1.4997704 -1.4980416 -1.4979194 -1.4964339 -0.3225972 -0.1241482 -0.1020780 -0.0688557 0.1694580 0.2529891 0.3364320 0.3857737 0.4029419 0.4567579 0.4959092 0.4962280 0.5144579 0.5171477 0.5257143 0.5416632 0.5558096 0.5594833 0.6969778 0.7422473 0.8758590 0.9103103 0.9197101 0.9468071 1.0092525 1.0308115 1.0363387 1.1386508 1.1740557 1.2882496 1.2931366 1.3160838 1.3305395 1.3441523 1.3803714 1.3820735 1.4101568 1.4194892 1.4526934 1.4885609 1.4973974 1.5374803 1.5400881 1.5523677 1.5857954 1.6281861 1.6341590 1.6581953 1.7089833 1.9030101 1.9573890 1.9972106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03139 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5140960 -6.5140530 -6.5140519 -6.5119978 -6.5119853 -6.5116753 -6.5116731 -6.5045890 -6.5045864 -6.5045667 -6.5044638 -5.7619231 -5.7619175 -3.3037217 -3.3037118 -3.2772300 -3.2772236 -3.2565218 -3.2565215 -1.5163796 -1.5156959 -1.5101995 -1.5100294 -1.5091805 -1.5076751 -1.5056901 -1.5047392 -1.5034705 -1.5030509 -1.5028910 -1.5021287 -1.5021268 -1.5020834 -1.5011955 -1.5010377 -1.4997701 -1.4980415 -1.4979190 -1.4964338 -0.3225603 -0.1241170 -0.1020457 -0.0688255 0.1694981 0.2530209 0.3364435 0.3857867 0.4029733 0.4567707 0.4959014 0.4962325 0.5144500 0.5171333 0.5257139 0.5416216 0.5558007 0.5594775 0.6969686 0.7419752 0.8758418 0.9101482 0.9197475 0.9466535 1.0088304 1.0308760 1.0358644 1.1390551 1.1739238 1.2884821 1.2935681 1.3157468 1.3305812 1.3443576 1.3804028 1.3820471 1.4101811 1.4195484 1.4526155 1.4886060 1.4967496 1.5369435 1.5395443 1.5523575 1.5862269 1.6287900 1.6349300 1.6588855 1.7094626 1.9022175 1.9568262 1.9977962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.03194 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5140961 -6.5140531 -6.5140520 -6.5119978 -6.5119853 -6.5116752 -6.5116731 -6.5045890 -6.5045864 -6.5045667 -6.5044638 -5.7619231 -5.7619175 -3.3037221 -3.3037122 -3.2772299 -3.2772235 -3.2565218 -3.2565215 -1.5163771 -1.5156936 -1.5101966 -1.5100263 -1.5091814 -1.5076763 -1.5056908 -1.5047403 -1.5034696 -1.5030505 -1.5028900 -1.5021299 -1.5021267 -1.5020845 -1.5011965 -1.5010388 -1.4997697 -1.4980415 -1.4979186 -1.4964337 -0.3225226 -0.1240853 -0.1020129 -0.0687949 0.1695390 0.2530533 0.3364553 0.3857998 0.4030052 0.4567837 0.4958934 0.4962372 0.5144420 0.5171186 0.5257134 0.5415792 0.5557917 0.5594717 0.6969591 0.7416991 0.8758240 0.9099821 0.9197856 0.9464990 1.0084039 1.0309403 1.0353836 1.1394658 1.1737892 1.2887160 1.2940051 1.3154013 1.3306271 1.3445662 1.3804348 1.3820200 1.4102066 1.4196088 1.4525315 1.4886610 1.4960989 1.5364008 1.5389990 1.5523477 1.5866618 1.6294030 1.6357066 1.6595799 1.7099453 1.9014267 1.9562602 1.9983706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.03249 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5140961 -6.5140531 -6.5140520 -6.5119978 -6.5119853 -6.5116752 -6.5116731 -6.5045889 -6.5045864 -6.5045667 -6.5044638 -5.7619231 -5.7619175 -3.3037226 -3.3037127 -3.2772299 -3.2772235 -3.2565217 -3.2565215 -1.5163746 -1.5156912 -1.5101936 -1.5100230 -1.5091824 -1.5076775 -1.5056916 -1.5047414 -1.5034686 -1.5030501 -1.5028890 -1.5021311 -1.5021267 -1.5020856 -1.5011975 -1.5010400 -1.4997693 -1.4980414 -1.4979182 -1.4964336 -0.3224843 -0.1240531 -0.1019795 -0.0687637 0.1695805 0.2530862 0.3364672 0.3858132 0.4030377 0.4567969 0.4958853 0.4962419 0.5144338 0.5171036 0.5257130 0.5415358 0.5557826 0.5594657 0.6969494 0.7414192 0.8758057 0.9098118 0.9198243 0.9463438 1.0079730 1.0310045 1.0348963 1.1398829 1.1736519 1.2889512 1.2944476 1.3150477 1.3306766 1.3447780 1.3804675 1.3819923 1.4102334 1.4196702 1.4524416 1.4887260 1.4954453 1.5358524 1.5384524 1.5523383 1.5871002 1.6300250 1.6364886 1.6602784 1.7104313 1.9006380 1.9556910 1.9989335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2355.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.03304 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5140962 -6.5140532 -6.5140521 -6.5119978 -6.5119853 -6.5116752 -6.5116731 -6.5045889 -6.5045863 -6.5045666 -6.5044639 -5.7619230 -5.7619175 -3.3037230 -3.3037131 -3.2772298 -3.2772234 -3.2565217 -3.2565214 -1.5163720 -1.5156888 -1.5101906 -1.5100198 -1.5091834 -1.5076787 -1.5056923 -1.5047425 -1.5034676 -1.5030497 -1.5028881 -1.5021324 -1.5021267 -1.5020867 -1.5011985 -1.5010411 -1.4997690 -1.4980414 -1.4979177 -1.4964335 -0.3224454 -0.1240202 -0.1019456 -0.0687320 0.1696227 0.2531197 0.3364793 0.3858268 0.4030707 0.4568104 0.4958770 0.4962467 0.5144255 0.5170884 0.5257125 0.5414916 0.5557733 0.5594597 0.6969394 0.7411355 0.8757870 0.9096374 0.9198637 0.9461878 1.0075378 1.0310686 1.0344027 1.1403064 1.1735121 1.2891874 1.2948954 1.3146865 1.3307295 1.3449930 1.3805007 1.3819640 1.4102614 1.4197328 1.4523460 1.4888009 1.4947892 1.5352986 1.5379047 1.5523291 1.5875420 1.6306558 1.6372758 1.6609808 1.7109203 1.8998514 1.9551187 1.9994843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03359 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5140962 -6.5140532 -6.5140522 -6.5119978 -6.5119853 -6.5116752 -6.5116731 -6.5045889 -6.5045863 -6.5045666 -6.5044639 -5.7619230 -5.7619174 -3.3037234 -3.3037135 -3.2772298 -3.2772234 -3.2565217 -3.2565214 -1.5163694 -1.5156863 -1.5101875 -1.5100165 -1.5091845 -1.5076799 -1.5056931 -1.5047437 -1.5034666 -1.5030493 -1.5028871 -1.5021336 -1.5021267 -1.5020878 -1.5011995 -1.5010423 -1.4997686 -1.4980413 -1.4979173 -1.4964334 -0.3224058 -0.1239869 -0.1019111 -0.0686997 0.1696657 0.2531537 0.3364917 0.3858406 0.4031043 0.4568241 0.4958685 0.4962516 0.5144172 0.5170730 0.5257120 0.5414465 0.5557639 0.5594535 0.6969292 0.7408481 0.8757677 0.9094588 0.9199037 0.9460312 1.0070982 1.0311326 1.0339027 1.1407362 1.1733695 1.2894248 1.2953485 1.3143179 1.3307855 1.3452111 1.3805346 1.3819349 1.4102907 1.4197966 1.4522448 1.4888857 1.4941306 1.5347393 1.5373560 1.5523201 1.5879872 1.6312954 1.6380682 1.6616871 1.7114122 1.8990671 1.9545435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03414 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5140963 -6.5140532 -6.5140522 -6.5119978 -6.5119853 -6.5116752 -6.5116731 -6.5045889 -6.5045863 -6.5045666 -6.5044639 -5.7619230 -5.7619174 -3.3037239 -3.3037140 -3.2772297 -3.2772233 -3.2565216 -3.2565214 -1.5163667 -1.5156838 -1.5101844 -1.5100131 -1.5091855 -1.5076812 -1.5056939 -1.5047449 -1.5034656 -1.5030489 -1.5028861 -1.5021349 -1.5021267 -1.5020889 -1.5012005 -1.5010434 -1.4997682 -1.4980413 -1.4979169 -1.4964333 -0.3223656 -0.1239529 -0.1018760 -0.0686669 0.1697093 0.2531883 0.3365042 0.3858546 0.4031384 0.4568380 0.4958599 0.4962565 0.5144087 0.5170573 0.5257115 0.5414004 0.5557544 0.5594471 0.6969186 0.7405569 0.8757479 0.9092759 0.9199443 0.9458740 1.0066544 1.0311965 1.0333965 1.1411722 1.1732243 1.2896631 1.2958068 1.3139424 1.3308440 1.3454322 1.3805691 1.3819052 1.4103215 1.4198614 1.4521383 1.4889802 1.4934698 1.5341749 1.5368065 1.5523114 1.5884358 1.6319435 1.6388655 1.6623970 1.7119068 1.8982850 1.9539656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03469 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140963 -6.5140533 -6.5140523 -6.5119978 -6.5119852 -6.5116752 -6.5116731 -6.5045889 -6.5045863 -6.5045666 -6.5044639 -5.7619230 -5.7619174 -3.3037243 -3.3037144 -3.2772297 -3.2772233 -3.2565216 -3.2565213 -1.5163640 -1.5156813 -1.5101812 -1.5100097 -1.5091866 -1.5076825 -1.5056947 -1.5047461 -1.5034646 -1.5030485 -1.5028850 -1.5021362 -1.5021266 -1.5020901 -1.5012015 -1.5010446 -1.4997678 -1.4980412 -1.4979165 -1.4964332 -0.3223247 -0.1239185 -0.1018403 -0.0686336 0.1697537 0.2532235 0.3365169 0.3858689 0.4031731 0.4568521 0.4958511 0.4962616 0.5144000 0.5170413 0.5257110 0.5413535 0.5557448 0.5594407 0.6969077 0.7402621 0.8757275 0.9090886 0.9199856 0.9457164 1.0062064 1.0312604 1.0328841 1.1416144 1.1730763 1.2899022 1.2962700 1.3135602 1.3309048 1.3456564 1.3806042 1.3818747 1.4103538 1.4199274 1.4520265 1.4890845 1.4928069 1.5336055 1.5362564 1.5523029 1.5888877 1.6326002 1.6396677 1.6631103 1.7124039 1.8975054 1.9533849 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)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03524 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140964 -6.5140534 -6.5140524 -6.5119977 -6.5119852 -6.5116752 -6.5116731 -6.5045888 -6.5045862 -6.5045666 -6.5044639 -5.7619229 -5.7619174 -3.3037248 -3.3037149 -3.2772297 -3.2772233 -3.2565216 -3.2565213 -1.5163613 -1.5156787 -1.5101779 -1.5100062 -1.5091877 -1.5076838 -1.5056955 -1.5047473 -1.5034635 -1.5030481 -1.5028840 -1.5021375 -1.5021266 -1.5020912 -1.5012026 -1.5010458 -1.4997675 -1.4980412 -1.4979160 -1.4964331 -0.3222831 -0.1238835 -0.1018041 -0.0685997 0.1697987 0.2532592 0.3365298 0.3858833 0.4032083 0.4568665 0.4958422 0.4962667 0.5143913 0.5170251 0.5257105 0.5413056 0.5557351 0.5594341 0.6968966 0.7399636 0.8757066 0.9088970 0.9200275 0.9455584 1.0057543 1.0313243 1.0323657 1.1420629 1.1729257 1.2901421 1.2967382 1.3131716 1.3309676 1.3458834 1.3806399 1.3818436 1.4103875 1.4199946 1.4519099 1.4891984 1.4921422 1.5330312 1.5357058 1.5522946 1.5893430 1.6332652 1.6404745 1.6638270 1.7129033 1.8967283 1.9528017 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)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03579 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140964 -6.5140534 -6.5140525 -6.5119977 -6.5119852 -6.5116752 -6.5116731 -6.5045888 -6.5045862 -6.5045666 -6.5044639 -5.7619229 -5.7619173 -3.3037252 -3.3037154 -3.2772296 -3.2772232 -3.2565215 -3.2565212 -1.5163585 -1.5156761 -1.5101746 -1.5100026 -1.5091887 -1.5076851 -1.5056963 -1.5047485 -1.5034624 -1.5030477 -1.5028829 -1.5021388 -1.5021266 -1.5020924 -1.5012036 -1.5010471 -1.4997671 -1.4980411 -1.4979156 -1.4964330 -0.3222409 -0.1238479 -0.1017673 -0.0685653 0.1698445 0.2532954 0.3365429 0.3858980 0.4032441 0.4568811 0.4958330 0.4962719 0.5143824 0.5170087 0.5257100 0.5412567 0.5557252 0.5594274 0.6968851 0.7396616 0.8756851 0.9087010 0.9200701 0.9454000 1.0052981 1.0313881 1.0318412 1.1425175 1.1727723 1.2903826 1.2972113 1.3127770 1.3310320 1.3461133 1.3806764 1.3818117 1.4104229 1.4200628 1.4517887 1.4893217 1.4914757 1.5324522 1.5351548 1.5522865 1.5898016 1.6339384 1.6412859 1.6645469 1.7134048 1.8959538 1.9522159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03634 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5140964 -6.5140535 -6.5140526 -6.5119977 -6.5119852 -6.5116752 -6.5116730 -6.5045888 -6.5045862 -6.5045666 -6.5044639 -5.7619229 -5.7619173 -3.3037257 -3.3037158 -3.2772296 -3.2772232 -3.2565215 -3.2565212 -1.5163556 -1.5156735 -1.5101713 -1.5099990 -1.5091898 -1.5076864 -1.5056971 -1.5047497 -1.5034614 -1.5030472 -1.5028819 -1.5021402 -1.5021266 -1.5020936 -1.5012047 -1.5010483 -1.4997667 -1.4980411 -1.4979151 -1.4964329 -0.3221981 -0.1238118 -0.1017299 -0.0685304 0.1698910 0.2533323 0.3365562 0.3859130 0.4032804 0.4568959 0.4958238 0.4962772 0.5143735 0.5169920 0.5257094 0.5412070 0.5557153 0.5594206 0.6968733 0.7393561 0.8756631 0.9085005 0.9201133 0.9452415 1.0048379 1.0313108 1.0314520 1.1429783 1.1726162 1.2906237 1.2976890 1.3123767 1.3310976 1.3463460 1.3807135 1.3817792 1.4104599 1.4201323 1.4516630 1.4894543 1.4908076 1.5318685 1.5346037 1.5522786 1.5902636 1.6346198 1.6421016 1.6652698 1.7139082 1.8951820 1.9516278 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03689 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141020 -6.5140560 -6.5140526 -6.5119984 -6.5119852 -6.5116752 -6.5116737 -6.5045888 -6.5045863 -6.5045666 -6.5044645 -5.7619228 -5.7619173 -3.3037263 -3.3037163 -3.2772295 -3.2772232 -3.2565215 -3.2565212 -1.5163528 -1.5157288 -1.5101678 -1.5100207 -1.5092236 -1.5076878 -1.5057626 -1.5047510 -1.5034603 -1.5030468 -1.5029123 -1.5021544 -1.5021302 -1.5020948 -1.5012090 -1.5010496 -1.4997675 -1.4980410 -1.4979147 -1.4964338 -0.3221546 -0.1237751 -0.1016923 -0.0684950 0.1699382 0.2533697 0.3365697 0.3859281 0.4033171 0.4569109 0.4958143 0.4962816 0.5143644 0.5169742 0.5257074 0.5411562 0.5557052 0.5594136 0.6968612 0.7390471 0.8756404 0.9082946 0.9201528 0.9450828 1.0043737 1.0307719 1.0315160 1.1434451 1.1724572 1.2908597 1.2981714 1.3119565 1.3311642 1.3465755 1.3807477 1.3817458 1.4104976 1.4202028 1.4515182 1.4895936 1.4901382 1.5312805 1.5339693 1.5522707 1.5906735 1.6352825 1.6429216 1.6659849 1.7144132 1.8944131 1.9509586 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03744 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141020 -6.5140560 -6.5140527 -6.5119984 -6.5119852 -6.5116752 -6.5116737 -6.5045888 -6.5045863 -6.5045665 -6.5044646 -5.7619228 -5.7619173 -3.3037268 -3.3037168 -3.2772295 -3.2772232 -3.2565214 -3.2565211 -1.5163499 -1.5157262 -1.5101644 -1.5100170 -1.5092249 -1.5076891 -1.5057637 -1.5047523 -1.5034591 -1.5030464 -1.5029113 -1.5021558 -1.5021302 -1.5020961 -1.5012102 -1.5010509 -1.4997671 -1.4980409 -1.4979142 -1.4964336 -0.3221104 -0.1237379 -0.1016538 -0.0684590 0.1699861 0.2534076 0.3365834 0.3859434 0.4033545 0.4569261 0.4958047 0.4962870 0.5143552 0.5169570 0.5257068 0.5411045 0.5556951 0.5594065 0.6968487 0.7387348 0.8756172 0.9080849 0.9201973 0.9449241 1.0039057 1.0302298 1.0315799 1.1439180 1.1722955 1.2911016 1.2986582 1.3115454 1.3312315 1.3468134 1.3807861 1.3817117 1.4105382 1.4202746 1.4513849 1.4894675 1.4897443 1.5306881 1.5334187 1.5522630 1.5911418 1.6359801 1.6437458 1.6667133 1.7149198 1.8936472 1.9503657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 571.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03800 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5141021 -6.5140561 -6.5140528 -6.5119984 -6.5119852 -6.5116751 -6.5116737 -6.5045887 -6.5045863 -6.5045665 -6.5044646 -5.7619228 -5.7619172 -3.3037272 -3.3037173 -3.2772294 -3.2772231 -3.2565214 -3.2565211 -1.5163469 -1.5157235 -1.5101608 -1.5100133 -1.5092262 -1.5076905 -1.5057648 -1.5047536 -1.5034580 -1.5030459 -1.5029103 -1.5021572 -1.5021302 -1.5020973 -1.5012113 -1.5010522 -1.4997667 -1.4980409 -1.4979137 -1.4964335 -0.3220656 -0.1237002 -0.1016147 -0.0684225 0.1700347 0.2534461 0.3365972 0.3859590 0.4033925 0.4569416 0.4957950 0.4962925 0.5143458 0.5169396 0.5257062 0.5410519 0.5556848 0.5593993 0.6968359 0.7384190 0.8755933 0.9078707 0.9202424 0.9447654 1.0034338 1.0296821 1.0316440 1.1443969 1.1721311 1.2913438 1.2991495 1.3111292 1.3312991 1.3470539 1.3808253 1.3816769 1.4105806 1.4203475 1.4512482 1.4887957 1.4899038 1.5300916 1.5328683 1.5522555 1.5916134 1.6366854 1.6445740 1.6674443 1.7154277 1.8928843 1.9497707 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03855 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5141021 -6.5140561 -6.5140529 -6.5119984 -6.5119852 -6.5116751 -6.5116736 -6.5045887 -6.5045862 -6.5045665 -6.5044646 -5.7619228 -5.7619172 -3.3037277 -3.3037178 -3.2772294 -3.2772231 -3.2565213 -3.2565210 -1.5163439 -1.5157208 -1.5101572 -1.5100096 -1.5092275 -1.5076920 -1.5057659 -1.5047549 -1.5034569 -1.5030455 -1.5029092 -1.5021586 -1.5021302 -1.5020986 -1.5012125 -1.5010535 -1.4997662 -1.4980408 -1.4979132 -1.4964334 -0.3220201 -0.1236619 -0.1015751 -0.0683854 0.1700840 0.2534852 0.3366113 0.3859748 0.4034310 0.4569573 0.4957850 0.4962981 0.5143364 0.5169219 0.5257056 0.5409982 0.5556744 0.5593920 0.6968227 0.7381000 0.8755688 0.9076518 0.9202881 0.9446067 1.0029581 1.0291287 1.0317082 1.1448817 1.1719638 1.2915861 1.2996451 1.3107084 1.3313668 1.3472968 1.3808652 1.3816413 1.4106249 1.4204215 1.4511082 1.4881231 1.4900719 1.5294911 1.5323183 1.5522480 1.5920884 1.6373983 1.6454061 1.6681779 1.7159368 1.8921245 1.9491738 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03910 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141140 -6.5141022 -6.5140562 -6.5140530 -6.5119984 -6.5119852 -6.5116751 -6.5116736 -6.5045887 -6.5045862 -6.5045665 -6.5044646 -5.7619227 -5.7619172 -3.3037282 -3.3037183 -3.2772293 -3.2772230 -3.2565213 -3.2565210 -1.5163408 -1.5157180 -1.5101536 -1.5100058 -1.5092288 -1.5076934 -1.5057670 -1.5047562 -1.5034557 -1.5030450 -1.5029082 -1.5021600 -1.5021301 -1.5020999 -1.5012136 -1.5010549 -1.4997658 -1.4980407 -1.4979127 -1.4964333 -0.3219740 -0.1236230 -0.1015349 -0.0683478 0.1701340 0.2535248 0.3366256 0.3859908 0.4034700 0.4569732 0.4957749 0.4963038 0.5143269 0.5169040 0.5257050 0.5409436 0.5556640 0.5593845 0.6968092 0.7377777 0.8755437 0.9074281 0.9203345 0.9444483 1.0024787 1.0285698 1.0317724 1.1453725 1.1717937 1.2918285 1.3001448 1.3102831 1.3314342 1.3475420 1.3809058 1.3816048 1.4106713 1.4204967 1.4509655 1.4874496 1.4902484 1.5288867 1.5317689 1.5522406 1.5925668 1.6381188 1.6462420 1.6689139 1.7164468 1.8913680 1.9485750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.03965 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141140 -6.5141023 -6.5140563 -6.5140530 -6.5119984 -6.5119852 -6.5116751 -6.5116736 -6.5045887 -6.5045862 -6.5045665 -6.5044646 -5.7619227 -5.7619172 -3.3037288 -3.3037188 -3.2772293 -3.2772230 -3.2565212 -3.2565209 -1.5163378 -1.5157152 -1.5101499 -1.5100019 -1.5092301 -1.5076948 -1.5057682 -1.5047575 -1.5034545 -1.5030445 -1.5029071 -1.5021614 -1.5021301 -1.5021012 -1.5012148 -1.5010562 -1.4997654 -1.4980407 -1.4979122 -1.4964332 -0.3219272 -0.1235836 -0.1014941 -0.0683097 0.1701847 0.2535650 0.3366400 0.3860070 0.4035096 0.4569893 0.4957646 0.4963096 0.5143172 0.5168859 0.5257044 0.5408879 0.5556534 0.5593769 0.6967953 0.7374523 0.8755179 0.9071997 0.9203815 0.9442901 1.0019957 1.0280054 1.0318368 1.1458692 1.1716207 1.2920709 1.3006486 1.3098536 1.3315012 1.3477895 1.3809471 1.3815676 1.4107198 1.4205731 1.4508203 1.4867756 1.4904331 1.5282785 1.5312201 1.5522333 1.5930487 1.6388466 1.6470816 1.6696522 1.7169574 1.8906149 1.9479745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04020 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141140 -6.5141023 -6.5140563 -6.5140531 -6.5119984 -6.5119852 -6.5116751 -6.5116736 -6.5045886 -6.5045862 -6.5045665 -6.5044646 -5.7619227 -5.7619171 -3.3037293 -3.3037193 -3.2772292 -3.2772229 -3.2565212 -3.2565209 -1.5163346 -1.5157124 -1.5101461 -1.5099980 -1.5092314 -1.5076963 -1.5057693 -1.5047589 -1.5034533 -1.5030440 -1.5029060 -1.5021628 -1.5021301 -1.5021025 -1.5012160 -1.5010576 -1.4997650 -1.4980406 -1.4979117 -1.4964331 -0.3218797 -0.1235437 -0.1014527 -0.0682711 0.1702362 0.2536057 0.3366547 0.3860235 0.4035498 0.4570057 0.4957542 0.4963154 0.5143074 0.5168675 0.5257038 0.5408313 0.5556427 0.5593692 0.6967809 0.7371236 0.8754915 0.9069665 0.9204291 0.9441323 1.0015091 1.0274356 1.0319013 1.1463717 1.1714449 1.2923132 1.3011563 1.3094200 1.3315674 1.3480391 1.3809892 1.3815296 1.4107704 1.4206506 1.4506729 1.4861011 1.4906257 1.5276667 1.5306720 1.5522260 1.5935339 1.6395818 1.6479248 1.6703926 1.7174687 1.8898653 1.9473723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04075 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141024 -6.5140564 -6.5140532 -6.5119983 -6.5119852 -6.5116751 -6.5116736 -6.5045886 -6.5045861 -6.5045665 -6.5044647 -5.7619226 -5.7619171 -3.3037298 -3.3037199 -3.2772292 -3.2772229 -3.2565212 -3.2565208 -1.5163315 -1.5157095 -1.5101423 -1.5099940 -1.5092328 -1.5076978 -1.5057705 -1.5047602 -1.5034521 -1.5030436 -1.5029049 -1.5021643 -1.5021301 -1.5021038 -1.5012172 -1.5010590 -1.4997645 -1.4980405 -1.4979112 -1.4964329 -0.3218317 -0.1235032 -0.1014108 -0.0682319 0.1702883 0.2536470 0.3366695 0.3860402 0.4035904 0.4570223 0.4957436 0.4963214 0.5142976 0.5168488 0.5257031 0.5407736 0.5556320 0.5593613 0.6967662 0.7367920 0.8754644 0.9067285 0.9204774 0.9439748 1.0010190 1.0268605 1.0319660 1.1468801 1.1712663 1.2925554 1.3016678 1.3089826 1.3316326 1.3482907 1.3810321 1.3814907 1.4108234 1.4207294 1.4505238 1.4854262 1.4908261 1.5270514 1.5301249 1.5522188 1.5940226 1.6403241 1.6487714 1.6711351 1.7179802 1.8891193 1.9467685 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04130 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141024 -6.5140565 -6.5140533 -6.5119983 -6.5119851 -6.5116751 -6.5116736 -6.5045886 -6.5045861 -6.5045664 -6.5044647 -5.7619226 -5.7619171 -3.3037303 -3.3037204 -3.2772291 -3.2772228 -3.2565211 -3.2565208 -1.5163283 -1.5157066 -1.5101385 -1.5099900 -1.5092341 -1.5076993 -1.5057716 -1.5047616 -1.5034508 -1.5030431 -1.5029038 -1.5021657 -1.5021300 -1.5021052 -1.5012185 -1.5010604 -1.4997641 -1.4980405 -1.4979107 -1.4964328 -0.3217829 -0.1234621 -0.1013683 -0.0681922 0.1703411 0.2536889 0.3366845 0.3860570 0.4036317 0.4570391 0.4957328 0.4963274 0.5142876 0.5168299 0.5257024 0.5407149 0.5556211 0.5593533 0.6967511 0.7364572 0.8754365 0.9064856 0.9205263 0.9438179 1.0005254 1.0262801 1.0320309 1.1473942 1.1710847 1.2927972 1.3021831 1.3085416 1.3316966 1.3485442 1.3810757 1.3814510 1.4108786 1.4208093 1.4503732 1.4847512 1.4910340 1.5264326 1.5295787 1.5522117 1.5945148 1.6410735 1.6496215 1.6718796 1.7184919 1.8883769 1.9461632 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04185 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5141025 -6.5140565 -6.5140534 -6.5119983 -6.5119851 -6.5116751 -6.5116736 -6.5045886 -6.5045861 -6.5045664 -6.5044647 -5.7619226 -5.7619170 -3.3037309 -3.3037210 -3.2772291 -3.2772228 -3.2565211 -3.2565208 -1.5163250 -1.5157036 -1.5101345 -1.5099859 -1.5092355 -1.5077008 -1.5057728 -1.5047630 -1.5034496 -1.5030426 -1.5029027 -1.5021672 -1.5021300 -1.5021065 -1.5012197 -1.5010618 -1.4997636 -1.4980404 -1.4979102 -1.4964327 -0.3217335 -0.1234205 -0.1013252 -0.0681520 0.1703947 0.2537313 0.3366998 0.3860741 0.4036734 0.4570561 0.4957218 0.4963334 0.5142775 0.5168108 0.5257017 0.5406552 0.5556102 0.5593452 0.6967355 0.7361196 0.8754080 0.9062378 0.9205758 0.9436615 1.0000284 1.0256946 1.0320959 1.1479141 1.1709002 1.2930388 1.3027019 1.3080972 1.3317590 1.3487995 1.3811201 1.3814104 1.4109364 1.4208903 1.4502216 1.4840762 1.4912491 1.5258107 1.5290337 1.5522046 1.5950105 1.6418298 1.6504748 1.6726259 1.7190036 1.8876384 1.9455565 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04240 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5141026 -6.5140566 -6.5140535 -6.5119983 -6.5119851 -6.5116751 -6.5116736 -6.5045885 -6.5045860 -6.5045664 -6.5044647 -5.7619225 -5.7619170 -3.3037314 -3.3037215 -3.2772290 -3.2772227 -3.2565210 -3.2565207 -1.5163217 -1.5157006 -1.5101306 -1.5099818 -1.5092369 -1.5077024 -1.5057740 -1.5047644 -1.5034483 -1.5030421 -1.5029015 -1.5021687 -1.5021300 -1.5021079 -1.5012210 -1.5010633 -1.4997632 -1.4980403 -1.4979096 -1.4964325 -0.3216835 -0.1233784 -0.1012816 -0.0681112 0.1704490 0.2537743 0.3367152 0.3860914 0.4037158 0.4570733 0.4957107 0.4963396 0.5142673 0.5167914 0.5257010 0.5405944 0.5555991 0.5593369 0.6967195 0.7357790 0.8753787 0.9059850 0.9206259 0.9435057 0.9995281 1.0251039 1.0321611 1.1484397 1.1707129 1.2932799 1.3032242 1.3076495 1.3318196 1.3490564 1.3811653 1.3813689 1.4109967 1.4209726 1.4500692 1.4834013 1.4914713 1.5251856 1.5284900 1.5521976 1.5955097 1.6425929 1.6513313 1.6733739 1.7195149 1.8869039 1.9449485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04295 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5141026 -6.5140567 -6.5140536 -6.5119983 -6.5119851 -6.5116750 -6.5116736 -6.5045885 -6.5045860 -6.5045664 -6.5044647 -5.7619225 -5.7619170 -3.3037320 -3.3037221 -3.2772290 -3.2772227 -3.2565210 -3.2565207 -1.5163184 -1.5156976 -1.5101265 -1.5099776 -1.5092383 -1.5077039 -1.5057752 -1.5047659 -1.5034470 -1.5030416 -1.5029003 -1.5021702 -1.5021299 -1.5021093 -1.5012223 -1.5010647 -1.4997627 -1.4980402 -1.4979091 -1.4964324 -0.3216328 -0.1233357 -0.1012374 -0.0680699 0.1705039 0.2538178 0.3367308 0.3861090 0.4037586 0.4570908 0.4956993 0.4963459 0.5142570 0.5167718 0.5257003 0.5405325 0.5555880 0.5593285 0.6967030 0.7354355 0.8753487 0.9057272 0.9206767 0.9433505 0.9990245 1.0245082 1.0322265 1.1489709 1.1705225 1.2935205 1.3037499 1.3071987 1.3318783 1.3493149 1.3812113 1.3813266 1.4110596 1.4210560 1.4499164 1.4827266 1.4917003 1.5245574 1.5279477 1.5521905 1.5960125 1.6433627 1.6521909 1.6741235 1.7200259 1.8861734 1.9443394 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 571.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04350 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5141027 -6.5140567 -6.5140536 -6.5119983 -6.5119851 -6.5116750 -6.5116736 -6.5045885 -6.5045860 -6.5045664 -6.5044647 -5.7619225 -5.7619169 -3.3037325 -3.3037226 -3.2772289 -3.2772226 -3.2565209 -3.2565206 -1.5163150 -1.5156945 -1.5101225 -1.5099734 -1.5092397 -1.5077055 -1.5057764 -1.5047673 -1.5034457 -1.5030410 -1.5028992 -1.5021717 -1.5021299 -1.5021107 -1.5012235 -1.5010662 -1.4997622 -1.4980402 -1.4979086 -1.4964323 -0.3215814 -0.1232925 -0.1011926 -0.0680281 0.1705596 0.2538619 0.3367466 0.3861267 0.4038020 0.4571084 0.4956878 0.4963522 0.5142466 0.5167519 0.5256996 0.5404696 0.5555768 0.5593200 0.6966861 0.7350893 0.8753179 0.9054644 0.9207281 0.9431962 0.9985178 1.0239075 1.0322922 1.1495078 1.1703293 1.2937606 1.3042788 1.3067450 1.3319347 1.3495748 1.3812582 1.3812833 1.4111253 1.4211407 1.4497637 1.4820523 1.4919358 1.5239264 1.5274068 1.5521835 1.5965188 1.6441391 1.6530536 1.6748747 1.7205361 1.8854471 1.9437291 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04405 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141028 -6.5140568 -6.5140537 -6.5119983 -6.5119851 -6.5116750 -6.5116735 -6.5045884 -6.5045859 -6.5045664 -6.5044648 -5.7619224 -5.7619169 -3.3037331 -3.3037232 -3.2772289 -3.2772226 -3.2565209 -3.2565206 -1.5163116 -1.5156914 -1.5101183 -1.5099691 -1.5092412 -1.5077071 -1.5057777 -1.5047688 -1.5034444 -1.5030405 -1.5028980 -1.5021732 -1.5021299 -1.5021121 -1.5012248 -1.5010677 -1.4997617 -1.4980401 -1.4979080 -1.4964322 -0.3215294 -0.1232487 -0.1011473 -0.0679857 0.1706160 0.2539065 0.3367625 0.3861447 0.4038460 0.4571263 0.4956762 0.4963586 0.5142361 0.5167318 0.5256988 0.5404056 0.5555655 0.5593113 0.6966687 0.7347403 0.8752864 0.9051966 0.9207801 0.9430426 0.9980079 1.0233019 1.0323580 1.1500502 1.1701330 1.2940001 1.3048108 1.3062886 1.3319887 1.3498359 1.3812391 1.3813059 1.4111938 1.4212265 1.4496113 1.4813786 1.4921778 1.5232925 1.5268676 1.5521765 1.5970288 1.6449220 1.6539191 1.6756273 1.7210455 1.8847250 1.9431178 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04460 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141028 -6.5140569 -6.5140538 -6.5119983 -6.5119851 -6.5116750 -6.5116735 -6.5045884 -6.5045859 -6.5045663 -6.5044648 -5.7619224 -5.7619169 -3.3037337 -3.3037238 -3.2772288 -3.2772225 -3.2565208 -3.2565205 -1.5163081 -1.5156882 -1.5101141 -1.5099647 -1.5092426 -1.5077088 -1.5057789 -1.5047702 -1.5034431 -1.5030400 -1.5028968 -1.5021747 -1.5021299 -1.5021136 -1.5012262 -1.5010692 -1.4997613 -1.4980400 -1.4979075 -1.4964320 -0.3214767 -0.1232044 -0.1011013 -0.0679428 0.1706731 0.2539517 0.3367787 0.3861628 0.4038904 0.4571444 0.4956643 0.4963651 0.5142255 0.5167115 0.5256980 0.5403405 0.5555542 0.5593024 0.6966508 0.7343886 0.8752540 0.9049237 0.9208327 0.9428900 0.9974949 1.0226915 1.0324242 1.1505982 1.1699338 1.2942388 1.3053457 1.3058295 1.3320401 1.3500981 1.3811940 1.3813544 1.4112653 1.4213135 1.4494595 1.4807055 1.4924258 1.5226560 1.5263300 1.5521696 1.5975423 1.6457112 1.6547875 1.6763812 1.7215538 1.8840074 1.9425055 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04515 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141029 -6.5140569 -6.5140539 -6.5119983 -6.5119851 -6.5116750 -6.5116735 -6.5045884 -6.5045859 -6.5045663 -6.5044648 -5.7619224 -5.7619168 -3.3037343 -3.3037244 -3.2772288 -3.2772225 -3.2565208 -3.2565205 -1.5163046 -1.5156850 -1.5101099 -1.5099603 -1.5092441 -1.5077104 -1.5057802 -1.5047717 -1.5034417 -1.5030395 -1.5028955 -1.5021763 -1.5021298 -1.5021150 -1.5012275 -1.5010708 -1.4997608 -1.4980399 -1.4979069 -1.4964319 -0.3214234 -0.1231595 -0.1010549 -0.0678994 0.1707309 0.2539975 0.3367950 0.3861812 0.4039355 0.4571628 0.4956523 0.4963717 0.5142148 0.5166909 0.5256972 0.5402744 0.5555427 0.5592935 0.6966323 0.7340344 0.8752209 0.9046457 0.9208860 0.9427382 0.9969790 1.0220763 1.0324905 1.1511517 1.1697315 1.2944768 1.3053680 1.3058835 1.3320885 1.3503613 1.3811479 1.3814037 1.4113398 1.4214017 1.4493088 1.4800333 1.4926797 1.5220168 1.5257943 1.5521626 1.5980596 1.6465067 1.6556587 1.6771363 1.7220608 1.8832944 1.9418924 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04570 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141030 -6.5140570 -6.5140540 -6.5119983 -6.5119851 -6.5116750 -6.5116735 -6.5045884 -6.5045858 -6.5045663 -6.5044648 -5.7619223 -5.7619168 -3.3037348 -3.3037250 -3.2772287 -3.2772224 -3.2565207 -3.2565204 -1.5163011 -1.5156818 -1.5101056 -1.5099559 -1.5092456 -1.5077121 -1.5057814 -1.5047732 -1.5034404 -1.5030389 -1.5028943 -1.5021778 -1.5021298 -1.5021165 -1.5012288 -1.5010723 -1.4997603 -1.4980398 -1.4979063 -1.4964317 -0.3213694 -0.1231141 -0.1010078 -0.0678555 0.1707894 0.2540438 0.3368116 0.3861998 0.4039810 0.4571813 0.4956400 0.4963783 0.5142040 0.5166701 0.5256964 0.5402070 0.5555312 0.5592843 0.6966133 0.7336776 0.8751869 0.9043625 0.9209398 0.9425875 0.9964601 1.0214565 1.0325572 1.1517106 1.1695262 1.2947140 1.3049042 1.3064240 1.3321339 1.3506253 1.3811009 1.3814539 1.4114175 1.4214911 1.4491595 1.4793620 1.4929393 1.5213753 1.5252605 1.5521556 1.5985805 1.6473083 1.6565326 1.6778925 1.7225664 1.8825860 1.9412786 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04626 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141030 -6.5140571 -6.5140541 -6.5119983 -6.5119851 -6.5116750 -6.5116735 -6.5045883 -6.5045858 -6.5045663 -6.5044648 -5.7619223 -5.7619168 -3.3037354 -3.3037256 -3.2772286 -3.2772224 -3.2565207 -3.2565204 -1.5162975 -1.5156785 -1.5101012 -1.5099514 -1.5092471 -1.5077137 -1.5057827 -1.5047748 -1.5034390 -1.5030384 -1.5028930 -1.5021794 -1.5021298 -1.5021180 -1.5012302 -1.5010739 -1.4997598 -1.4980397 -1.4979057 -1.4964316 -0.3213148 -0.1230682 -0.1009602 -0.0678110 0.1708486 0.2540907 0.3368283 0.3862186 0.4040271 0.4572001 0.4956276 0.4963851 0.5141931 0.5166490 0.5256956 0.5401386 0.5555196 0.5592751 0.6965938 0.7333183 0.8751520 0.9040742 0.9209943 0.9424378 0.9959384 1.0208320 1.0326241 1.1522750 1.1693179 1.2949502 1.3044383 1.3069672 1.3321760 1.3508899 1.3810529 1.3815050 1.4114984 1.4215816 1.4490119 1.4786918 1.4932043 1.5207313 1.5247287 1.5521487 1.5991051 1.6481159 1.6574090 1.6786498 1.7230702 1.8818825 1.9406641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1980.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 571.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04681 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141031 -6.5140572 -6.5140542 -6.5119983 -6.5119850 -6.5116749 -6.5116735 -6.5045883 -6.5045858 -6.5045663 -6.5044648 -5.7619223 -5.7619167 -3.3037360 -3.3037262 -3.2772286 -3.2772223 -3.2565206 -3.2565203 -1.5162938 -1.5156752 -1.5100968 -1.5099468 -1.5092486 -1.5077154 -1.5057840 -1.5047763 -1.5034376 -1.5030378 -1.5028918 -1.5021810 -1.5021298 -1.5021195 -1.5012316 -1.5010755 -1.4997593 -1.4980396 -1.4979051 -1.4964315 -0.3212595 -0.1230217 -0.1009120 -0.0677660 0.1709085 0.2541381 0.3368452 0.3862376 0.4040738 0.4572191 0.4956150 0.4963919 0.5141821 0.5166277 0.5256948 0.5400691 0.5555080 0.5592656 0.6965737 0.7329566 0.8751163 0.9037808 0.9210494 0.9422893 0.9954139 1.0202030 1.0326913 1.1528447 1.1691066 1.2951856 1.3039703 1.3075127 1.3322145 1.3511550 1.3810038 1.3815570 1.4115828 1.4216734 1.4488664 1.4780228 1.4934746 1.5200851 1.5241991 1.5521417 1.5996335 1.6489295 1.6582880 1.6794080 1.7235722 1.8811838 1.9400490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04736 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141032 -6.5140572 -6.5140543 -6.5119983 -6.5119850 -6.5116749 -6.5116735 -6.5045883 -6.5045857 -6.5045663 -6.5044649 -5.7619222 -5.7619167 -3.3037367 -3.3037268 -3.2772285 -3.2772222 -3.2565206 -3.2565203 -1.5162902 -1.5156718 -1.5100923 -1.5099422 -1.5092501 -1.5077172 -1.5057853 -1.5047779 -1.5034362 -1.5030372 -1.5028905 -1.5021826 -1.5021297 -1.5021210 -1.5012330 -1.5010771 -1.4997588 -1.4980396 -1.4979046 -1.4964313 -0.3212036 -0.1229746 -0.1008633 -0.0677204 0.1709691 0.2541861 0.3368623 0.3862569 0.4041210 0.4572383 0.4956022 0.4963988 0.5141710 0.5166062 0.5256939 0.5399983 0.5554962 0.5592561 0.6965530 0.7325925 0.8750797 0.9034821 0.9211051 0.9421418 0.9948867 1.0195694 1.0327588 1.1534198 1.1688922 1.2954199 1.3035004 1.3080606 1.3322494 1.3514204 1.3809538 1.3816098 1.4116706 1.4217664 1.4487232 1.4773552 1.4937499 1.5194367 1.5236717 1.5521347 1.6001657 1.6497489 1.6591695 1.6801670 1.7240721 1.8804903 1.9394334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04791 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141032 -6.5140573 -6.5140544 -6.5119982 -6.5119850 -6.5116749 -6.5116735 -6.5045882 -6.5045857 -6.5045662 -6.5044649 -5.7619222 -5.7619167 -3.3037373 -3.3037274 -3.2772285 -3.2772222 -3.2565205 -3.2565202 -1.5162865 -1.5156684 -1.5100878 -1.5099375 -1.5092516 -1.5077189 -1.5057866 -1.5047794 -1.5034348 -1.5030367 -1.5028892 -1.5021842 -1.5021297 -1.5021225 -1.5012344 -1.5010787 -1.4997582 -1.4980395 -1.4979040 -1.4964312 -0.3211470 -0.1229270 -0.1008139 -0.0676744 0.1710305 0.2542346 0.3368796 0.3862763 0.4041687 0.4572577 0.4955892 0.4964058 0.5141598 0.5165844 0.5256930 0.5399265 0.5554845 0.5592463 0.6965317 0.7322262 0.8750422 0.9031783 0.9211614 0.9419956 0.9943568 1.0189315 1.0328266 1.1540002 1.1686746 1.2956532 1.3030287 1.3086107 1.3322804 1.3516860 1.3809027 1.3816636 1.4117621 1.4218605 1.4485828 1.4766891 1.4940301 1.5187863 1.5231466 1.5521277 1.6007017 1.6505740 1.6600534 1.6809268 1.7245696 1.8798020 1.9388174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04846 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141033 -6.5140574 -6.5140545 -6.5119982 -6.5119850 -6.5116749 -6.5116734 -6.5045882 -6.5045857 -6.5045662 -6.5044649 -5.7619222 -5.7619166 -3.3037379 -3.3037280 -3.2772284 -3.2772221 -3.2565205 -3.2565201 -1.5162827 -1.5156650 -1.5100833 -1.5099328 -1.5092532 -1.5077207 -1.5057879 -1.5047810 -1.5034333 -1.5030361 -1.5028879 -1.5021858 -1.5021297 -1.5021241 -1.5012358 -1.5010804 -1.4997577 -1.4980394 -1.4979033 -1.4964310 -0.3210898 -0.1228789 -0.1007640 -0.0676278 0.1710925 0.2542837 0.3368970 0.3862960 0.4042170 0.4572774 0.4955761 0.4964128 0.5141485 0.5165624 0.5256921 0.5398534 0.5554726 0.5592365 0.6965098 0.7318576 0.8750038 0.9028692 0.9212183 0.9418507 0.9938244 1.0182892 1.0328947 1.1545858 1.1684540 1.2958853 1.3025553 1.3091629 1.3323074 1.3519515 1.3808506 1.3817182 1.4118573 1.4219558 1.4484454 1.4760246 1.4943148 1.5181339 1.5226240 1.5521206 1.6012414 1.6514047 1.6609396 1.6816872 1.7250646 1.8791190 1.9382011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04901 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5141034 -6.5140575 -6.5140546 -6.5119982 -6.5119850 -6.5116749 -6.5116734 -6.5045882 -6.5045856 -6.5045662 -6.5044649 -5.7619221 -5.7619166 -3.3037385 -3.3037287 -3.2772283 -3.2772221 -3.2565204 -3.2565201 -1.5162789 -1.5156615 -1.5100786 -1.5099280 -1.5092548 -1.5077224 -1.5057893 -1.5047826 -1.5034318 -1.5030355 -1.5028865 -1.5021874 -1.5021297 -1.5021256 -1.5012372 -1.5010820 -1.4997572 -1.4980393 -1.4979027 -1.4964309 -0.3210319 -0.1228302 -0.1007136 -0.0675806 0.1711552 0.2543334 0.3369147 0.3863158 0.4042658 0.4572972 0.4955627 0.4964200 0.5141372 0.5165402 0.5256912 0.5397792 0.5554607 0.5592264 0.6964872 0.7314869 0.8749645 0.9025550 0.9212758 0.9417070 0.9932894 1.0176426 1.0329631 1.1551767 1.1682303 1.2961163 1.3020804 1.3097169 1.3323301 1.3522167 1.3807973 1.3817737 1.4119564 1.4220524 1.4483113 1.4753620 1.4946040 1.5174797 1.5221039 1.5521135 1.6017851 1.6522409 1.6618281 1.6824481 1.7255569 1.8784415 1.9375845 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.04956 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5141035 -6.5140575 -6.5140547 -6.5119982 -6.5119850 -6.5116749 -6.5116734 -6.5045881 -6.5045856 -6.5045662 -6.5044649 -5.7619221 -5.7619166 -3.3037392 -3.3037293 -3.2772283 -3.2772220 -3.2565204 -3.2565200 -1.5162751 -1.5156580 -1.5100739 -1.5099232 -1.5092564 -1.5077242 -1.5057906 -1.5047842 -1.5034304 -1.5030349 -1.5028852 -1.5021891 -1.5021296 -1.5021272 -1.5012387 -1.5010837 -1.4997567 -1.4980392 -1.4979021 -1.4964307 -0.3209733 -0.1227810 -0.1006625 -0.0675330 0.1712187 0.2543836 0.3369325 0.3863359 0.4043151 0.4573173 0.4955492 0.4964272 0.5141257 0.5165177 0.5256903 0.5397038 0.5554487 0.5592162 0.6964639 0.7311141 0.8749242 0.9022355 0.9213340 0.9415647 0.9927520 1.0169918 1.0330318 1.1557727 1.1680034 1.2963461 1.3016041 1.3102728 1.3323483 1.3524816 1.3807430 1.3818302 1.4120595 1.4221501 1.4481808 1.4747013 1.4948974 1.5168237 1.5215865 1.5521065 1.6023326 1.6530826 1.6627187 1.6832096 1.7260462 1.8777696 1.9369678 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05011 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5141035 -6.5140576 -6.5140548 -6.5119982 -6.5119850 -6.5116749 -6.5116734 -6.5045881 -6.5045856 -6.5045662 -6.5044650 -5.7619221 -5.7619165 -3.3037398 -3.3037299 -3.2772282 -3.2772219 -3.2565203 -3.2565200 -1.5162712 -1.5156545 -1.5100692 -1.5099183 -1.5092580 -1.5077260 -1.5057920 -1.5047859 -1.5034289 -1.5030344 -1.5028838 -1.5021907 -1.5021296 -1.5021288 -1.5012401 -1.5010854 -1.4997561 -1.4980391 -1.4979015 -1.4964306 -0.3209141 -0.1227312 -0.1006110 -0.0674848 0.1712828 0.2544343 0.3369505 0.3863562 0.4043650 0.4573376 0.4955354 0.4964345 0.5141142 0.5164950 0.5256893 0.5396272 0.5554366 0.5592059 0.6964399 0.7307393 0.8748829 0.9019107 0.9213927 0.9414237 0.9922122 1.0163369 1.0331009 1.1563739 1.1677734 1.2965747 1.3011264 1.3108302 1.3323620 1.3527458 1.3806876 1.3818875 1.4121667 1.4222490 1.4480543 1.4740426 1.4951948 1.5161661 1.5210717 1.5520993 1.6028841 1.6539296 1.6636115 1.6839714 1.7265323 1.8771035 1.9363511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05066 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141149 -6.5141036 -6.5140577 -6.5140549 -6.5119982 -6.5119850 -6.5116748 -6.5116734 -6.5045881 -6.5045855 -6.5045662 -6.5044650 -5.7619220 -5.7619165 -3.3037405 -3.3037306 -3.2772282 -3.2772219 -3.2565203 -3.2565199 -1.5162673 -1.5156509 -1.5100644 -1.5099134 -1.5092596 -1.5077279 -1.5057934 -1.5047875 -1.5034274 -1.5030338 -1.5028825 -1.5021924 -1.5021304 -1.5021296 -1.5012416 -1.5010871 -1.4997556 -1.4980390 -1.4979009 -1.4964304 -0.3208543 -0.1226809 -0.1005588 -0.0674360 0.1713477 0.2544857 0.3369687 0.3863767 0.4044154 0.4573581 0.4955215 0.4964419 0.5141025 0.5164720 0.5256883 0.5395494 0.5554245 0.5591954 0.6964152 0.7303626 0.8748406 0.9015808 0.9214520 0.9412842 0.9916702 1.0156778 1.0331704 1.1569802 1.1675402 1.2968019 1.3006476 1.3113892 1.3323709 1.3530093 1.3806311 1.3819458 1.4122781 1.4223490 1.4479321 1.4733862 1.4954962 1.5155069 1.5205598 1.5520922 1.6034394 1.6547818 1.6645064 1.6847335 1.7270150 1.8764434 1.9357343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05121 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141150 -6.5141037 -6.5140578 -6.5140550 -6.5119982 -6.5119849 -6.5116748 -6.5116734 -6.5045880 -6.5045855 -6.5045661 -6.5044650 -5.7619220 -5.7619165 -3.3037411 -3.3037313 -3.2772281 -3.2772218 -3.2565202 -3.2565199 -1.5162634 -1.5156472 -1.5100596 -1.5099084 -1.5092612 -1.5077297 -1.5057947 -1.5047892 -1.5034258 -1.5030332 -1.5028811 -1.5021941 -1.5021321 -1.5021296 -1.5012431 -1.5010888 -1.4997550 -1.4980389 -1.4979002 -1.4964302 -0.3207938 -0.1226300 -0.1005061 -0.0673868 0.1714132 0.2545375 0.3369871 0.3863974 0.4044664 0.4573788 0.4955073 0.4964494 0.5140908 0.5164488 0.5256873 0.5394703 0.5554124 0.5591847 0.6963897 0.7299840 0.8747972 0.9012456 0.9215120 0.9411461 0.9911258 1.0150147 1.0332402 1.1575915 1.1673038 1.2970278 1.3001676 1.3119495 1.3323749 1.3532717 1.3805734 1.3820050 1.4123940 1.4224502 1.4478143 1.4727322 1.4958012 1.5148463 1.5200509 1.5520850 1.6039988 1.6556391 1.6654033 1.6854959 1.7274940 1.8757893 1.9351177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 578.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05176 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141150 -6.5141037 -6.5140578 -6.5140551 -6.5119982 -6.5119849 -6.5116748 -6.5116734 -6.5045880 -6.5045855 -6.5045661 -6.5044650 -5.7619219 -5.7619164 -3.3037418 -3.3037319 -3.2772280 -3.2772217 -3.2565202 -3.2565198 -1.5162594 -1.5156436 -1.5100547 -1.5099034 -1.5092628 -1.5077316 -1.5057961 -1.5047908 -1.5034243 -1.5030325 -1.5028797 -1.5021958 -1.5021337 -1.5021295 -1.5012446 -1.5010906 -1.4997545 -1.4980388 -1.4978996 -1.4964301 -0.3207326 -0.1225786 -0.1004528 -0.0673370 0.1714795 0.2545900 0.3370056 0.3864183 0.4045179 0.4573998 0.4954930 0.4964569 0.5140790 0.5164254 0.5256863 0.5393900 0.5554002 0.5591739 0.6963635 0.7296036 0.8747529 0.9009051 0.9215725 0.9410096 0.9905794 1.0143476 1.0333103 1.1582079 1.1670642 1.2972524 1.2996866 1.3125110 1.3323738 1.3535329 1.3805145 1.3820650 1.4125143 1.4225526 1.4477013 1.4720807 1.4961097 1.5141842 1.5195449 1.5520777 1.6045621 1.6565015 1.6663022 1.6862583 1.7279693 1.8751415 1.9345013 1.9999776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05231 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5141038 -6.5140579 -6.5140552 -6.5119982 -6.5119849 -6.5116748 -6.5116733 -6.5045880 -6.5045854 -6.5045661 -6.5044650 -5.7619219 -5.7619164 -3.3037424 -3.3037326 -3.2772280 -3.2772217 -3.2565201 -3.2565197 -1.5162553 -1.5156399 -1.5100497 -1.5098983 -1.5092645 -1.5077335 -1.5057975 -1.5047925 -1.5034227 -1.5030319 -1.5028783 -1.5021975 -1.5021354 -1.5021295 -1.5012461 -1.5010924 -1.4997539 -1.4980387 -1.4978989 -1.4964299 -0.3206708 -0.1225267 -0.1003989 -0.0672867 0.1715465 0.2546429 0.3370244 0.3864394 0.4045699 0.4574209 0.4954785 0.4964645 0.5140671 0.5164017 0.5256853 0.5393085 0.5553879 0.5591629 0.6963364 0.7292215 0.8747074 0.9005594 0.9216337 0.9408745 0.9900308 1.0136767 1.0333808 1.1588292 1.1668214 1.2974755 1.2992046 1.3130735 1.3323675 1.3537928 1.3804544 1.3821261 1.4126393 1.4226562 1.4475934 1.4714319 1.4964217 1.5135209 1.5190420 1.5520704 1.6051294 1.6573688 1.6672029 1.6870208 1.7284404 1.8745001 1.9338851 1.9997856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05286 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5141039 -6.5140580 -6.5140553 -6.5119982 -6.5119849 -6.5116748 -6.5116733 -6.5045879 -6.5045854 -6.5045661 -6.5044650 -5.7619219 -5.7619164 -3.3037431 -3.3037333 -3.2772279 -3.2772216 -3.2565200 -3.2565197 -1.5162513 -1.5156361 -1.5100447 -1.5098932 -1.5092662 -1.5077354 -1.5057990 -1.5047942 -1.5034211 -1.5030313 -1.5028768 -1.5021992 -1.5021370 -1.5021295 -1.5012476 -1.5010941 -1.4997533 -1.4980386 -1.4978982 -1.4964298 -0.3206083 -0.1224742 -0.1003445 -0.0672359 0.1716142 0.2546965 0.3370433 0.3864607 0.4046225 0.4574423 0.4954637 0.4964723 0.5140551 0.5163778 0.5256842 0.5392257 0.5553756 0.5591518 0.6963085 0.7288377 0.8746609 0.9002085 0.9216954 0.9407409 0.9894803 1.0130018 1.0334517 1.1594555 1.1665754 1.2976972 1.2987219 1.3136369 1.3323558 1.3540510 1.3803931 1.3821880 1.4127691 1.4227609 1.4474907 1.4707859 1.4967368 1.5128564 1.5185424 1.5520631 1.6057008 1.6582410 1.6681055 1.6877832 1.7289073 1.8738652 1.9332693 1.9995868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05341 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5141040 -6.5140581 -6.5140554 -6.5119981 -6.5119849 -6.5116748 -6.5116733 -6.5045879 -6.5045853 -6.5045661 -6.5044651 -5.7619218 -5.7619163 -3.3037438 -3.3037340 -3.2772278 -3.2772215 -3.2565200 -3.2565196 -1.5162471 -1.5156323 -1.5100396 -1.5098880 -1.5092679 -1.5077373 -1.5058004 -1.5047959 -1.5034196 -1.5030307 -1.5028754 -1.5022009 -1.5021387 -1.5021295 -1.5012492 -1.5010959 -1.4997527 -1.4980384 -1.4978976 -1.4964296 -0.3205452 -0.1224212 -0.1002894 -0.0671845 0.1716825 0.2547505 0.3370624 0.3864822 0.4046756 0.4574639 0.4954488 0.4964800 0.5140431 0.5163537 0.5256831 0.5391416 0.5553633 0.5591405 0.6962797 0.7284524 0.8746132 0.8998524 0.9217577 0.9406090 0.9889278 1.0123232 1.0335229 1.1600866 1.1663261 1.2979174 1.2982384 1.3142011 1.3323385 1.3543073 1.3803306 1.3822508 1.4129038 1.4228667 1.4473936 1.4701429 1.4970551 1.5121908 1.5180460 1.5520557 1.6062762 1.6591179 1.6690099 1.6885455 1.7293696 1.8732371 1.9326540 1.9993813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05396 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141150 -6.5140989 -6.5140545 -6.5140500 -6.5119967 -6.5119840 -6.5116737 -6.5116728 -6.5045875 -6.5045850 -6.5045658 -6.5044645 -5.7619218 -5.7619162 -3.3037441 -3.3037340 -3.2772276 -3.2772213 -3.2565198 -3.2565196 -1.5162430 -1.5155708 -1.5100289 -1.5098223 -1.5092276 -1.5077007 -1.5057657 -1.5047642 -1.5034089 -1.5030276 -1.5028510 -1.5021885 -1.5021258 -1.5021186 -1.5012456 -1.5010883 -1.4997521 -1.4980371 -1.4978860 -1.4964291 -0.3204814 -0.1223676 -0.1002335 -0.0671324 0.1717517 0.2548056 0.3370817 0.3865040 0.4047293 0.4574865 0.4954344 0.4964949 0.5140466 0.5163312 0.5256872 0.5390632 0.5553509 0.5591346 0.6962520 0.7280660 0.8745661 0.8994915 0.9218236 0.9404787 0.9883753 1.0116410 1.0335950 1.1607239 1.1660746 1.2977581 1.2981387 1.3147777 1.3323221 1.3545747 1.3802669 1.3823153 1.4130456 1.4229761 1.4473055 1.4695183 1.4973913 1.5115594 1.5175828 1.5520484 1.6068927 1.6600312 1.6699205 1.6893467 1.7298424 1.8726159 1.9320393 1.9991895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.05452 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5140989 -6.5140547 -6.5140501 -6.5119967 -6.5119840 -6.5116737 -6.5116728 -6.5045875 -6.5045850 -6.5045658 -6.5044645 -5.7619217 -5.7619162 -3.3037448 -3.3037347 -3.2772275 -3.2772212 -3.2565198 -3.2565195 -1.5162388 -1.5155671 -1.5100238 -1.5098171 -1.5092294 -1.5077027 -1.5057673 -1.5047660 -1.5034073 -1.5030269 -1.5028496 -1.5021903 -1.5021258 -1.5021204 -1.5012472 -1.5010901 -1.4997515 -1.4980370 -1.4978854 -1.4964289 -0.3204170 -0.1223134 -0.1001774 -0.0670800 0.1718215 0.2548608 0.3371011 0.3865259 0.4047834 0.4575085 0.4954191 0.4965029 0.5140343 0.5163065 0.5256860 0.5389765 0.5553385 0.5591229 0.6962214 0.7276778 0.8745161 0.8991250 0.9218871 0.9403499 0.9878191 1.0109550 1.0336670 1.1613647 1.1658188 1.2972733 1.2983559 1.3153429 1.3322935 1.3548269 1.3802019 1.3823800 1.4131905 1.4230841 1.4472201 1.4688815 1.4977152 1.5108917 1.5170929 1.5520409 1.6074767 1.6609173 1.6708284 1.6901087 1.7302950 1.8720016 1.9314251 1.9989702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05507 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5140966 -6.5140530 -6.5140502 -6.5119960 -6.5119840 -6.5116728 -6.5116727 -6.5045858 -6.5045849 -6.5045658 -6.5044643 -5.7619216 -5.7619161 -3.3037445 -3.3037354 -3.2772272 -3.2772212 -3.2565197 -3.2565193 -1.5162345 -1.5155302 -1.5099979 -1.5098119 -1.5092150 -1.5077048 -1.5057689 -1.5047389 -1.5034057 -1.5030262 -1.5028455 -1.5021812 -1.5021257 -1.5020525 -1.5012488 -1.5010920 -1.4997494 -1.4980369 -1.4978845 -1.4964288 -0.3203518 -0.1222588 -0.1001207 -0.0670267 0.1718919 0.2549165 0.3371208 0.3865485 0.4048403 0.4575308 0.4954189 0.4965109 0.5140220 0.5162817 0.5256853 0.5388884 0.5553260 0.5591213 0.6961898 0.7272883 0.8744662 0.8987540 0.9219512 0.9402253 0.9872612 1.0102654 1.0337405 1.1620103 1.1655603 1.2967884 1.2985715 1.3159344 1.3322729 1.3550767 1.3801355 1.3824484 1.4133407 1.4231945 1.4471411 1.4683172 1.4980429 1.5102232 1.5166066 1.5520333 1.6080654 1.6618196 1.6717847 1.6908703 1.7307422 1.8713946 1.9308116 1.9987438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05562 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5140967 -6.5140531 -6.5140503 -6.5119960 -6.5119840 -6.5116728 -6.5116727 -6.5045857 -6.5045849 -6.5045658 -6.5044643 -5.7619215 -5.7619161 -3.3037452 -3.3037361 -3.2772271 -3.2772211 -3.2565197 -3.2565193 -1.5162303 -1.5155264 -1.5099927 -1.5098066 -1.5092169 -1.5077069 -1.5057704 -1.5047408 -1.5034041 -1.5030256 -1.5028440 -1.5021830 -1.5021257 -1.5020545 -1.5012504 -1.5010939 -1.4997488 -1.4980368 -1.4978839 -1.4964286 -0.3202861 -0.1222036 -0.1000634 -0.0669732 0.1719632 0.2549728 0.3371406 0.3865708 0.4048956 0.4575532 0.4954030 0.4965190 0.5140096 0.5162567 0.5256841 0.5387991 0.5553135 0.5591092 0.6961572 0.7268976 0.8744139 0.8983771 0.9220159 0.9400998 0.9867017 1.0095723 1.0338133 1.1626606 1.1652980 1.2963027 1.2987855 1.3165002 1.3322323 1.3553238 1.3800679 1.3825149 1.4134964 1.4233048 1.4470684 1.4676869 1.4983719 1.5095540 1.5161239 1.5520257 1.6086576 1.6627147 1.6726963 1.6916314 1.7311841 1.8707949 1.9301989 1.9985105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 568.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05617 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5140968 -6.5140532 -6.5140504 -6.5119960 -6.5119840 -6.5116728 -6.5116727 -6.5045857 -6.5045849 -6.5045657 -6.5044643 -5.7619215 -5.7619160 -3.3037460 -3.3037368 -3.2772270 -3.2772210 -3.2565196 -3.2565192 -1.5162259 -1.5155226 -1.5099874 -1.5098012 -1.5092189 -1.5077090 -1.5057720 -1.5047428 -1.5034024 -1.5030249 -1.5028426 -1.5021848 -1.5021257 -1.5020565 -1.5012520 -1.5010958 -1.4997482 -1.4980367 -1.4978832 -1.4964284 -0.3202197 -0.1221478 -0.1000056 -0.0669192 0.1720351 0.2550297 0.3371605 0.3865934 0.4049513 0.4575759 0.4953870 0.4965272 0.5139971 0.5162314 0.5256829 0.5387084 0.5553009 0.5590970 0.6961235 0.7265057 0.8743603 0.8979951 0.9220811 0.9399760 0.9861405 1.0088756 1.0338866 1.1633156 1.1650322 1.2958167 1.2989978 1.3170659 1.3321855 1.3555680 1.3799989 1.3825822 1.4136576 1.4234161 1.4470025 1.4670604 1.4987034 1.5088840 1.5156449 1.5520180 1.6092540 1.6636142 1.6736094 1.6923920 1.7316202 1.8702028 1.9295871 1.9982701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05672 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5140969 -6.5140534 -6.5140505 -6.5119960 -6.5119840 -6.5116728 -6.5116727 -6.5045857 -6.5045848 -6.5045657 -6.5044644 -5.7619215 -5.7619160 -3.3037467 -3.3037375 -3.2772270 -3.2772210 -3.2565195 -3.2565191 -1.5162216 -1.5155188 -1.5099821 -1.5097958 -1.5092208 -1.5077111 -1.5057736 -1.5047448 -1.5034008 -1.5030243 -1.5028411 -1.5021866 -1.5021256 -1.5020586 -1.5012537 -1.5010977 -1.4997476 -1.4980366 -1.4978826 -1.4964283 -0.3201527 -0.1220916 -0.0999472 -0.0668647 0.1721077 0.2550871 0.3371807 0.3866161 0.4050076 0.4575987 0.4953707 0.4965354 0.5139846 0.5162058 0.5256817 0.5386163 0.5552884 0.5590847 0.6960887 0.7261128 0.8743054 0.8976079 0.9221470 0.9398539 0.9855779 1.0081755 1.0339602 1.1639753 1.1647632 1.2953304 1.2992086 1.3176313 1.3321325 1.3558091 1.3799285 1.3826505 1.4138246 1.4235285 1.4469434 1.4664380 1.4990372 1.5082135 1.5151698 1.5520102 1.6098544 1.6645180 1.6745240 1.6931518 1.7320504 1.8696184 1.9289763 1.9980226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05727 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5140970 -6.5140535 -6.5140506 -6.5119960 -6.5119840 -6.5116728 -6.5116727 -6.5045857 -6.5045848 -6.5045657 -6.5044644 -5.7619214 -5.7619160 -3.3037474 -3.3037383 -3.2772269 -3.2772209 -3.2565195 -3.2565191 -1.5162172 -1.5155149 -1.5099767 -1.5097904 -1.5092228 -1.5077133 -1.5057753 -1.5047468 -1.5033991 -1.5030236 -1.5028396 -1.5021884 -1.5021256 -1.5020606 -1.5012554 -1.5010997 -1.4997470 -1.4980364 -1.4978819 -1.4964281 -0.3200850 -0.1220347 -0.0998882 -0.0668096 0.1721810 0.2551450 0.3372010 0.3866391 0.4050644 0.4576218 0.4953542 0.4965438 0.5139720 0.5161801 0.5256804 0.5385229 0.5552758 0.5590721 0.6960527 0.7257190 0.8742492 0.8972157 0.9222134 0.9397335 0.9850138 1.0074720 1.0340343 1.1644908 1.1646395 1.2948439 1.2994177 1.3181963 1.3320732 1.3560468 1.3798568 1.3827195 1.4139975 1.4236418 1.4468914 1.4658198 1.4993731 1.5075425 1.5146986 1.5520024 1.6104591 1.6654260 1.6754401 1.6939110 1.7324744 1.8690420 1.9283665 1.9977680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05782 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141154 -6.5140971 -6.5140536 -6.5140507 -6.5119960 -6.5119840 -6.5116727 -6.5116727 -6.5045856 -6.5045847 -6.5045657 -6.5044644 -5.7619214 -5.7619159 -3.3037482 -3.3037390 -3.2772268 -3.2772208 -3.2565194 -3.2565190 -1.5162127 -1.5155110 -1.5099712 -1.5097849 -1.5092248 -1.5077155 -1.5057769 -1.5047489 -1.5033974 -1.5030229 -1.5028382 -1.5021902 -1.5021256 -1.5020627 -1.5012571 -1.5011016 -1.4997464 -1.4980363 -1.4978813 -1.4964279 -0.3200166 -0.1219774 -0.0998286 -0.0667540 0.1722550 0.2552035 0.3372215 0.3866622 0.4051218 0.4576451 0.4953375 0.4965522 0.5139593 0.5161541 0.5256791 0.5384281 0.5552631 0.5590594 0.6960156 0.7253243 0.8741917 0.8968184 0.9222804 0.9396147 0.9844483 1.0067652 1.0341088 1.1642151 1.1653084 1.2943573 1.2996251 1.3187608 1.3320074 1.3562809 1.3797836 1.3827895 1.4141763 1.4237562 1.4468467 1.4652059 1.4997111 1.5068711 1.5142314 1.5519945 1.6110679 1.6663382 1.6763576 1.6946693 1.7328920 1.8684736 1.9277579 1.9975062 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)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.05837 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141155 -6.5140972 -6.5140537 -6.5140508 -6.5119960 -6.5119839 -6.5116727 -6.5116727 -6.5045856 -6.5045847 -6.5045657 -6.5044644 -5.7619213 -5.7619159 -3.3037489 -3.3037398 -3.2772268 -3.2772208 -3.2565194 -3.2565190 -1.5162083 -1.5155071 -1.5099657 -1.5097793 -1.5092268 -1.5077177 -1.5057785 -1.5047509 -1.5033957 -1.5030222 -1.5028366 -1.5021920 -1.5021255 -1.5020647 -1.5012587 -1.5011036 -1.4997458 -1.4980362 -1.4978806 -1.4964277 -0.3199477 -0.1219195 -0.0997685 -0.0666979 0.1723297 0.2552626 0.3372422 0.3866856 0.4051797 0.4576686 0.4953206 0.4965607 0.5139465 0.5161279 0.5256778 0.5383320 0.5552505 0.5590465 0.6959772 0.7249288 0.8741329 0.8964160 0.9223480 0.9394977 0.9838815 1.0060552 1.0341837 1.1639360 1.1659817 1.2938706 1.2998308 1.3193244 1.3319351 1.3565113 1.3797090 1.3828603 1.4143613 1.4238714 1.4468095 1.4645966 1.5000510 1.5061994 1.5137682 1.5519865 1.6116809 1.6672544 1.6772764 1.6954267 1.7333030 1.8679135 1.9271505 1.9972373 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)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05892 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141155 -6.5140973 -6.5140538 -6.5140509 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045856 -6.5045847 -6.5045656 -6.5044644 -5.7619213 -5.7619158 -3.3037497 -3.3037405 -3.2772267 -3.2772207 -3.2565193 -3.2565189 -1.5162037 -1.5155031 -1.5099602 -1.5097737 -1.5092288 -1.5077199 -1.5057802 -1.5047530 -1.5033940 -1.5030215 -1.5028351 -1.5021938 -1.5021255 -1.5020668 -1.5012605 -1.5011056 -1.4997452 -1.4980361 -1.4978799 -1.4964276 -0.3198780 -0.1218610 -0.0997078 -0.0666412 0.1724051 0.2553222 0.3372630 0.3867092 0.4052381 0.4576924 0.4953035 0.4965693 0.5139337 0.5161014 0.5256765 0.5382344 0.5552378 0.5590334 0.6959376 0.7245326 0.8740727 0.8960086 0.9224162 0.9393824 0.9833136 1.0053419 1.0342590 1.1636534 1.1666595 1.2933840 1.3000349 1.3198872 1.3318562 1.3567376 1.3796329 1.3829319 1.4145525 1.4239876 1.4467798 1.4639921 1.5003929 1.5055274 1.5133093 1.5519785 1.6122982 1.6681746 1.6781965 1.6961831 1.7337070 1.8673618 1.9265444 1.9969612 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.05947 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5140974 -6.5140539 -6.5140510 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045855 -6.5045846 -6.5045656 -6.5044645 -5.7619212 -5.7619158 -3.3037504 -3.3037413 -3.2772266 -3.2772206 -3.2565192 -3.2565188 -1.5161992 -1.5154991 -1.5099545 -1.5097681 -1.5092308 -1.5077221 -1.5057819 -1.5047551 -1.5033923 -1.5030208 -1.5028336 -1.5021957 -1.5021255 -1.5020689 -1.5012622 -1.5011076 -1.4997445 -1.4980359 -1.4978792 -1.4964274 -0.3198077 -0.1218020 -0.0996466 -0.0665840 0.1724813 0.2553823 0.3372841 0.3867329 0.4052970 0.4577163 0.4952861 0.4965779 0.5139208 0.5160748 0.5256751 0.5381353 0.5552251 0.5590201 0.6958965 0.7241359 0.8740111 0.8955962 0.9224849 0.9392687 0.9827444 1.0046254 1.0343347 1.1633675 1.1673418 1.2928974 1.3002372 1.3204488 1.3317707 1.3569597 1.3795553 1.3830043 1.4147500 1.4241047 1.4467579 1.4633925 1.5007365 1.5048552 1.5128546 1.5519703 1.6129196 1.6690987 1.6791180 1.6969384 1.7341039 1.8668187 1.9259398 1.9966779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06002 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5140975 -6.5140540 -6.5140511 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045855 -6.5045846 -6.5045656 -6.5044645 -5.7619212 -5.7619158 -3.3037512 -3.3037421 -3.2772265 -3.2772205 -3.2565192 -3.2565188 -1.5161946 -1.5154950 -1.5099489 -1.5097624 -1.5092329 -1.5077243 -1.5057835 -1.5047571 -1.5033906 -1.5030201 -1.5028321 -1.5021975 -1.5021254 -1.5020710 -1.5012639 -1.5011096 -1.4997439 -1.4980358 -1.4978785 -1.4964272 -0.3197368 -0.1217425 -0.0995848 -0.0665263 0.1725581 0.2554431 0.3373053 0.3867569 0.4053565 0.4577405 0.4952686 0.4965867 0.5139078 0.5160479 0.5256737 0.5380349 0.5552123 0.5590066 0.6958541 0.7237387 0.8739481 0.8951789 0.9225543 0.9391568 0.9821742 1.0039059 1.0344109 1.1630782 1.1680285 1.2924109 1.3004377 1.3210091 1.3316784 1.3571774 1.3794763 1.3830775 1.4149541 1.4242226 1.4467439 1.4627982 1.5010818 1.5041830 1.5124043 1.5519621 1.6135453 1.6700268 1.6800406 1.6976925 1.7344934 1.8662845 1.9253366 1.9963874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06057 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141157 -6.5140975 -6.5140541 -6.5140512 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045855 -6.5045845 -6.5045656 -6.5044645 -5.7619212 -5.7619157 -3.3037520 -3.3037429 -3.2772265 -3.2772205 -3.2565191 -3.2565187 -1.5161900 -1.5154909 -1.5099432 -1.5097566 -1.5092349 -1.5077266 -1.5057852 -1.5047592 -1.5033888 -1.5030194 -1.5028305 -1.5021994 -1.5021254 -1.5020731 -1.5012657 -1.5011117 -1.4997433 -1.4980357 -1.4978778 -1.4964270 -0.3196652 -0.1216824 -0.0995224 -0.0664681 0.1726356 0.2555043 0.3373266 0.3867810 0.4054165 0.4577648 0.4952508 0.4965955 0.5138948 0.5160208 0.5256723 0.5379330 0.5551996 0.5589929 0.6958102 0.7233411 0.8738836 0.8947566 0.9226241 0.9390466 0.9816030 1.0031833 1.0344876 1.1627855 1.1687196 1.2919246 1.3006366 1.3215679 1.3315793 1.3573905 1.3793957 1.3831515 1.4151648 1.4243413 1.4467380 1.4622093 1.5014288 1.5035108 1.5119584 1.5519538 1.6141752 1.6709586 1.6809644 1.6984454 1.7348753 1.8657592 1.9247350 1.9960896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06112 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5140976 -6.5140543 -6.5140513 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045854 -6.5045845 -6.5045656 -6.5044645 -5.7619211 -5.7619157 -3.3037528 -3.3037436 -3.2772264 -3.2772204 -3.2565190 -3.2565186 -1.5161853 -1.5154868 -1.5099374 -1.5097508 -1.5092370 -1.5077289 -1.5057869 -1.5047614 -1.5033870 -1.5030187 -1.5028289 -1.5022013 -1.5021254 -1.5020753 -1.5012674 -1.5011137 -1.4997426 -1.4980355 -1.4978771 -1.4964268 -0.3195929 -0.1216218 -0.0994595 -0.0664093 0.1727139 0.2555661 0.3373481 0.3868054 0.4054770 0.4577894 0.4952327 0.4966044 0.5138817 0.5159934 0.5256709 0.5378296 0.5551868 0.5589791 0.6957648 0.7229433 0.8738176 0.8943295 0.9226946 0.9389382 0.9810309 1.0024576 1.0345647 1.1624893 1.1694149 1.2914386 1.3008336 1.3221250 1.3314733 1.3575986 1.3793135 1.3832262 1.4153821 1.4244607 1.4467403 1.4616260 1.5017772 1.5028386 1.5115170 1.5519455 1.6148093 1.6718941 1.6818894 1.6991969 1.7352492 1.8652432 1.9241352 1.9957845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06167 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5140977 -6.5140544 -6.5140514 -6.5119960 -6.5119839 -6.5116727 -6.5116726 -6.5045854 -6.5045845 -6.5045655 -6.5044646 -5.7619211 -5.7619156 -3.3037536 -3.3037444 -3.2772263 -3.2772203 -3.2565190 -3.2565186 -1.5161806 -1.5154826 -1.5099316 -1.5097449 -1.5092391 -1.5077312 -1.5057886 -1.5047635 -1.5033852 -1.5030180 -1.5028273 -1.5022032 -1.5021254 -1.5020774 -1.5012692 -1.5011158 -1.4997420 -1.4980354 -1.4978764 -1.4964266 -0.3195200 -0.1215607 -0.0993960 -0.0663500 0.1727928 0.2556285 0.3373698 0.3868300 0.4055381 0.4578142 0.4952145 0.4966134 0.5138686 0.5159659 0.5256694 0.5377248 0.5551741 0.5589651 0.6957178 0.7225454 0.8737501 0.8938975 0.9227656 0.9388314 0.9804578 1.0017291 1.0346422 1.1621897 1.1701146 1.2909529 1.3010289 1.3226803 1.3313604 1.3578018 1.3792297 1.3833017 1.4156063 1.4245808 1.4467508 1.4610486 1.5021272 1.5021666 1.5110803 1.5519370 1.6154477 1.6728333 1.6828155 1.6999470 1.7356151 1.8647365 1.9235371 1.9954722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06222 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141159 -6.5140978 -6.5140545 -6.5140515 -6.5119960 -6.5119839 -6.5116726 -6.5116726 -6.5045854 -6.5045844 -6.5045655 -6.5044646 -5.7619210 -5.7619156 -3.3037543 -3.3037452 -3.2772262 -3.2772202 -3.2565189 -3.2565185 -1.5161758 -1.5154784 -1.5099257 -1.5097390 -1.5092412 -1.5077335 -1.5057903 -1.5047656 -1.5033834 -1.5030173 -1.5028257 -1.5022050 -1.5021253 -1.5020796 -1.5012710 -1.5011179 -1.4997413 -1.4980353 -1.4978756 -1.4964265 -0.3194464 -0.1214990 -0.0993319 -0.0662902 0.1728725 0.2556914 0.3373917 0.3868547 0.4055997 0.4578392 0.4951960 0.4966225 0.5138554 0.5159381 0.5256679 0.5376184 0.5551613 0.5589508 0.6956691 0.7221474 0.8736810 0.8934607 0.9228372 0.9387263 0.9798841 1.0009976 1.0347202 1.1618866 1.1708184 1.2904675 1.3012224 1.3232334 1.3312406 1.3579996 1.3791443 1.3833779 1.4158374 1.4247015 1.4467698 1.4604774 1.5014948 1.5024785 1.5106482 1.5519284 1.6160903 1.6737762 1.6837427 1.7006956 1.7359725 1.8642394 1.9229408 1.9951527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06278 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5140979 -6.5140546 -6.5140516 -6.5119960 -6.5119839 -6.5116726 -6.5116725 -6.5045853 -6.5045844 -6.5045655 -6.5044646 -5.7619210 -5.7619155 -3.3037552 -3.3037460 -3.2772262 -3.2772202 -3.2565188 -3.2565184 -1.5161710 -1.5154741 -1.5099198 -1.5097331 -1.5092433 -1.5077358 -1.5057921 -1.5047678 -1.5033816 -1.5030165 -1.5028241 -1.5022069 -1.5021253 -1.5020818 -1.5012728 -1.5011200 -1.4997407 -1.4980351 -1.4978749 -1.4964263 -0.3193722 -0.1214367 -0.0992672 -0.0662298 0.1729528 0.2557549 0.3374138 0.3868797 0.4056618 0.4578644 0.4951773 0.4966316 0.5138421 0.5159101 0.5256664 0.5375106 0.5551485 0.5589364 0.6956187 0.7217495 0.8736104 0.8930191 0.9229093 0.9386229 0.9793096 1.0002632 1.0347986 1.1615800 1.1715265 1.2899825 1.3014141 1.3237843 1.3311138 1.3581920 1.3790573 1.3834549 1.4160755 1.4248228 1.4467973 1.4599125 1.5008233 1.5028312 1.5102209 1.5519198 1.6167372 1.6747225 1.6846709 1.7014425 1.7363214 1.8637520 1.9223466 1.9948258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06333 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5140980 -6.5140547 -6.5140517 -6.5119960 -6.5119838 -6.5116726 -6.5116725 -6.5045853 -6.5045843 -6.5045655 -6.5044646 -5.7619209 -5.7619155 -3.3037560 -3.3037469 -3.2772261 -3.2772201 -3.2565188 -3.2565183 -1.5161662 -1.5154698 -1.5099138 -1.5097271 -1.5092454 -1.5077382 -1.5057938 -1.5047700 -1.5033797 -1.5030158 -1.5028225 -1.5022089 -1.5021253 -1.5020840 -1.5012746 -1.5011221 -1.4997400 -1.4980350 -1.4978742 -1.4964261 -0.3192974 -0.1213740 -0.0992020 -0.0661689 0.1730339 0.2558189 0.3374360 0.3869048 0.4057244 0.4578898 0.4951583 0.4966408 0.5138288 0.5158818 0.5256648 0.5374012 0.5551357 0.5589218 0.6955665 0.7213518 0.8735381 0.8925727 0.9229820 0.9385212 0.9787344 0.9995261 1.0348775 1.1612700 1.1722388 1.2894979 1.3016041 1.3243326 1.3309800 1.3583788 1.3789686 1.3835325 1.4163207 1.4249445 1.4468335 1.4593542 1.5001522 1.5031852 1.5097985 1.5519110 1.6173883 1.6756724 1.6856001 1.7021878 1.7366613 1.8632745 1.9217544 1.9944918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06388 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5140981 -6.5140549 -6.5140518 -6.5119959 -6.5119838 -6.5116726 -6.5116725 -6.5045853 -6.5045843 -6.5045654 -6.5044646 -5.7619209 -5.7619155 -3.3037568 -3.3037477 -3.2772260 -3.2772200 -3.2565187 -3.2565183 -1.5161613 -1.5154655 -1.5099077 -1.5097210 -1.5092475 -1.5077405 -1.5057956 -1.5047722 -1.5033779 -1.5030151 -1.5028209 -1.5022108 -1.5021253 -1.5020862 -1.5012764 -1.5011243 -1.4997393 -1.4980349 -1.4978734 -1.4964259 -0.3192218 -0.1213107 -0.0991363 -0.0661075 0.1731156 0.2558834 0.3374583 0.3869301 0.4057875 0.4579154 0.4951391 0.4966502 0.5138154 0.5158534 0.5256632 0.5372903 0.5551229 0.5589069 0.6955124 0.7209545 0.8734642 0.8921217 0.9230553 0.9384212 0.9781587 0.9987862 1.0349569 1.1609565 1.1729551 1.2890139 1.3017922 1.3248783 1.3308392 1.3585597 1.3788782 1.3836107 1.4165731 1.4250666 1.4468783 1.4588029 1.4994816 1.5035404 1.5093811 1.5519022 1.6180436 1.6766257 1.6865302 1.7029312 1.7369921 1.8628072 1.9211643 1.9941504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06443 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5140983 -6.5140550 -6.5140519 -6.5119959 -6.5119838 -6.5116726 -6.5116725 -6.5045852 -6.5045842 -6.5045654 -6.5044647 -5.7619208 -5.7619154 -3.3037576 -3.3037485 -3.2772259 -3.2772199 -3.2565186 -3.2565182 -1.5161564 -1.5154611 -1.5099017 -1.5097149 -1.5092497 -1.5077429 -1.5057973 -1.5047744 -1.5033760 -1.5030143 -1.5028192 -1.5022127 -1.5021252 -1.5020884 -1.5012783 -1.5011264 -1.4997387 -1.4980347 -1.4978727 -1.4964257 -0.3191457 -0.1212468 -0.0990699 -0.0660456 0.1731981 0.2559485 0.3374809 0.3869557 0.4058512 0.4579413 0.4951197 0.4966595 0.5138020 0.5158247 0.5256616 0.5371778 0.5551101 0.5588919 0.6954564 0.7205576 0.8733886 0.8916661 0.9231291 0.9383228 0.9775826 0.9980436 1.0350367 1.1606395 1.1736755 1.2885304 1.3019785 1.3254210 1.3306913 1.3587346 1.3787860 1.3836897 1.4168327 1.4251891 1.4469319 1.4582588 1.4988115 1.5038968 1.5089687 1.5518933 1.6187032 1.6775823 1.6874613 1.7036728 1.7373136 1.8623501 1.9205765 1.9938019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06498 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141162 -6.5140984 -6.5140551 -6.5140520 -6.5119959 -6.5119838 -6.5116726 -6.5116725 -6.5045852 -6.5045842 -6.5045654 -6.5044647 -5.7619208 -5.7619154 -3.3037584 -3.3037493 -3.2772259 -3.2772198 -3.2565186 -3.2565181 -1.5161514 -1.5154567 -1.5098955 -1.5097087 -1.5092518 -1.5077453 -1.5057991 -1.5047766 -1.5033741 -1.5030136 -1.5028176 -1.5022147 -1.5021252 -1.5020907 -1.5012801 -1.5011286 -1.4997380 -1.4980346 -1.4978719 -1.4964255 -0.3190689 -0.1211825 -0.0990030 -0.0659831 0.1732812 0.2560142 0.3375036 0.3869814 0.4059154 0.4579673 0.4951001 0.4966690 0.5137886 0.5157958 0.5256600 0.5370638 0.5550972 0.5588766 0.6953982 0.7201614 0.8733113 0.8912058 0.9232034 0.9382261 0.9770060 0.9972983 1.0351170 1.1603190 1.1744000 1.2880474 1.3021630 1.3259606 1.3305364 1.3589033 1.3786921 1.3837692 1.4170997 1.4253117 1.4469944 1.4577222 1.4981420 1.5042543 1.5085614 1.5518842 1.6193671 1.6785423 1.6883932 1.7044123 1.7376255 1.8619035 1.9199910 1.9934461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06553 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5140985 -6.5140552 -6.5140521 -6.5119959 -6.5119838 -6.5116725 -6.5116724 -6.5045852 -6.5045841 -6.5045654 -6.5044647 -5.7619207 -5.7619153 -3.3037593 -3.3037502 -3.2772258 -3.2772198 -3.2565185 -3.2565181 -1.5161465 -1.5154523 -1.5098893 -1.5097025 -1.5092540 -1.5077477 -1.5058009 -1.5047788 -1.5033722 -1.5030128 -1.5028159 -1.5022166 -1.5021252 -1.5020929 -1.5012820 -1.5011308 -1.4997373 -1.4980344 -1.4978711 -1.4964253 -0.3189914 -0.1211175 -0.0989355 -0.0659201 0.1733651 0.2560804 0.3375264 0.3870073 0.4059801 0.4579936 0.4950802 0.4966785 0.5137750 0.5157666 0.5256583 0.5369482 0.5550844 0.5588612 0.6953380 0.7197659 0.8732322 0.8907410 0.9232784 0.9381311 0.9764290 0.9965504 1.0351977 1.1599949 1.1751285 1.2875651 1.3023457 1.3264969 1.3303744 1.3590657 1.3785964 1.3838493 1.4173740 1.4254344 1.4470658 1.4571934 1.4974733 1.5046128 1.5081594 1.5518751 1.6200352 1.6795056 1.6893260 1.7051498 1.7379275 1.8614676 1.9194080 1.9930831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 568.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06608 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5140986 -6.5140553 -6.5140522 -6.5119959 -6.5119838 -6.5116725 -6.5116724 -6.5045851 -6.5045841 -6.5045653 -6.5044647 -5.7619207 -5.7619153 -3.3037601 -3.3037510 -3.2772257 -3.2772197 -3.2565184 -3.2565180 -1.5161414 -1.5154478 -1.5098831 -1.5096962 -1.5092562 -1.5077502 -1.5058027 -1.5047811 -1.5033702 -1.5030120 -1.5028142 -1.5022186 -1.5021252 -1.5020952 -1.5012839 -1.5011330 -1.4997366 -1.4980343 -1.4978704 -1.4964251 -0.3189133 -0.1210521 -0.0988675 -0.0658566 0.1734497 0.2561471 0.3375495 0.3870334 0.4060454 0.4580200 0.4950600 0.4966882 0.5137615 0.5157373 0.5256566 0.5368310 0.5550716 0.5588456 0.6952755 0.7193712 0.8731513 0.8902716 0.9233538 0.9380377 0.9758518 0.9957999 1.0352789 1.1596673 1.1758609 1.2870835 1.3025266 1.3270296 1.3302054 1.3592216 1.3784989 1.3839300 1.4176558 1.4255571 1.4471462 1.4566727 1.4968053 1.5049724 1.5077627 1.5518659 1.6207075 1.6804720 1.6902596 1.7058852 1.7382195 1.8610425 1.9188275 1.9927130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06663 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141164 -6.5140987 -6.5140555 -6.5140523 -6.5119959 -6.5119838 -6.5116725 -6.5116724 -6.5045851 -6.5045840 -6.5045653 -6.5044648 -5.7619206 -5.7619152 -3.3037610 -3.3037519 -3.2772256 -3.2772196 -3.2565184 -3.2565179 -1.5161364 -1.5154433 -1.5098768 -1.5096899 -1.5092584 -1.5077526 -1.5058045 -1.5047833 -1.5033683 -1.5030113 -1.5028125 -1.5022205 -1.5021251 -1.5020975 -1.5012858 -1.5011352 -1.4997359 -1.4980342 -1.4978696 -1.4964249 -0.3188345 -0.1209861 -0.0987989 -0.0657926 0.1735349 0.2562144 0.3375726 0.3870598 0.4061111 0.4580467 0.4950396 0.4966979 0.5137479 0.5157077 0.5256549 0.5367122 0.5550588 0.5588297 0.6952106 0.7189776 0.8730687 0.8897978 0.9234298 0.9379459 0.9752745 0.9950469 1.0353606 1.1593362 1.1765972 1.2866025 1.3027056 1.3275585 1.3300294 1.3593708 1.3783996 1.3840113 1.4179450 1.4256796 1.4472356 1.4561604 1.4961382 1.5053330 1.5073714 1.5518565 1.6213841 1.6814416 1.6911940 1.7066182 1.7385011 1.8606284 1.9182497 1.9923357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 568.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06718 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5140988 -6.5140556 -6.5140525 -6.5119959 -6.5119837 -6.5116725 -6.5116724 -6.5045850 -6.5045840 -6.5045653 -6.5044648 -5.7619206 -5.7619152 -3.3037618 -3.3037527 -3.2772255 -3.2772195 -3.2565183 -3.2565178 -1.5161313 -1.5154388 -1.5098704 -1.5096835 -1.5092606 -1.5077551 -1.5058063 -1.5047856 -1.5033663 -1.5030105 -1.5028108 -1.5022225 -1.5021251 -1.5020998 -1.5012877 -1.5011375 -1.4997352 -1.4980340 -1.4978688 -1.4964247 -0.3187551 -0.1209196 -0.0987297 -0.0657280 0.1736209 0.2562823 0.3375960 0.3870862 0.4061774 0.4580736 0.4950190 0.4967077 0.5137342 0.5156780 0.5256531 0.5365918 0.5550460 0.5588136 0.6951433 0.7185852 0.8729841 0.8893195 0.9235064 0.9378557 0.9746970 0.9942915 1.0354428 1.1590016 1.1773374 1.2861223 1.3028829 1.3280833 1.3298463 1.3595132 1.3782984 1.3840931 1.4182418 1.4258019 1.4473340 1.4556570 1.4954720 1.5056946 1.5069855 1.5518471 1.6220649 1.6824144 1.6921291 1.7073490 1.7387722 1.8602255 1.9176746 1.9919513 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06773 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141002 -6.5140589 -6.5140526 -6.5119963 -6.5119872 -6.5116741 -6.5116738 -6.5045851 -6.5045843 -6.5045671 -6.5044652 -5.7619206 -5.7619151 -3.3037629 -3.3037537 -3.2772256 -3.2772196 -3.2565184 -3.2565178 -1.5161275 -1.5154343 -1.5098640 -1.5096889 -1.5092630 -1.5078308 -1.5058711 -1.5048060 -1.5033671 -1.5030552 -1.5028152 -1.5022291 -1.5021416 -1.5021025 -1.5012896 -1.5011818 -1.4997468 -1.4980483 -1.4978704 -1.4964249 -0.3186750 -0.1208525 -0.0986600 -0.0656631 0.1737073 0.2563506 0.3376174 0.3871129 0.4062442 0.4580992 0.4949976 0.4967106 0.5137205 0.5156465 0.5256513 0.5364697 0.5550327 0.5587965 0.6950735 0.7181938 0.8728963 0.8888340 0.9235784 0.9377666 0.9741189 0.9935306 1.0355232 1.1586616 1.1780813 1.2856411 1.3030578 1.3285993 1.3296556 1.3596430 1.3781949 1.3841729 1.4185451 1.4259221 1.4474375 1.4551623 1.4947889 1.5060532 1.5066043 1.5518375 1.6227484 1.6833795 1.6930343 1.7080417 1.7390236 1.8598191 1.9170971 1.9915589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06828 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141003 -6.5140590 -6.5140527 -6.5119962 -6.5119872 -6.5116741 -6.5116737 -6.5045851 -6.5045843 -6.5045670 -6.5044652 -5.7619206 -5.7619151 -3.3037638 -3.3037545 -3.2772255 -3.2772195 -3.2565183 -3.2565177 -1.5161223 -1.5154297 -1.5098576 -1.5096824 -1.5092653 -1.5078333 -1.5058730 -1.5048083 -1.5033651 -1.5030546 -1.5028134 -1.5022311 -1.5021417 -1.5021048 -1.5012916 -1.5011841 -1.4997462 -1.4980482 -1.4978696 -1.4964247 -0.3185943 -0.1207849 -0.0985897 -0.0655975 0.1737947 0.2564196 0.3376411 0.3871397 0.4063115 0.4581265 0.4949765 0.4967205 0.5137067 0.5156163 0.5256495 0.5363460 0.5550199 0.5587800 0.6950009 0.7178042 0.8728079 0.8883471 0.9236560 0.9376795 0.9735414 0.9927703 1.0356063 1.1583198 1.1788291 1.2851624 1.3032314 1.3291154 1.3294586 1.3597714 1.3780899 1.3842557 1.4188570 1.4260434 1.4475540 1.4546775 1.4941247 1.5062298 1.5064166 1.5518278 1.6234377 1.6843583 1.6939707 1.7087674 1.7392730 1.8594390 1.9165277 1.9911604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06883 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141004 -6.5140591 -6.5140528 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045850 -6.5045842 -6.5045670 -6.5044653 -5.7619205 -5.7619150 -3.3037646 -3.3037554 -3.2772254 -3.2772194 -3.2565182 -3.2565176 -1.5161171 -1.5154250 -1.5098511 -1.5096760 -1.5092675 -1.5078359 -1.5058750 -1.5048106 -1.5033631 -1.5030540 -1.5028117 -1.5022331 -1.5021417 -1.5021071 -1.5012935 -1.5011865 -1.4997455 -1.4980481 -1.4978688 -1.4964245 -0.3185129 -0.1207168 -0.0985188 -0.0655313 0.1738827 0.2564891 0.3376649 0.3871668 0.4063794 0.4581540 0.4949551 0.4967305 0.5136929 0.5155858 0.5256476 0.5362207 0.5550071 0.5587632 0.6949257 0.7174162 0.8727175 0.8878558 0.9237342 0.9375940 0.9729641 0.9920077 1.0356899 1.1579745 1.1795806 1.2846846 1.3034031 1.3292547 1.3296268 1.3598926 1.3779829 1.3843389 1.4191764 1.4261638 1.4476797 1.4542027 1.4934617 1.5058610 1.5067809 1.5518180 1.6241311 1.6853401 1.6949076 1.7094904 1.7395112 1.8590705 1.9159613 1.9907548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06938 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141005 -6.5140592 -6.5140529 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045850 -6.5045842 -6.5045670 -6.5044653 -5.7619205 -5.7619150 -3.3037655 -3.3037563 -3.2772253 -3.2772193 -3.2565181 -3.2565175 -1.5161118 -1.5154203 -1.5098445 -1.5096694 -1.5092698 -1.5078385 -1.5058769 -1.5048130 -1.5033611 -1.5030534 -1.5028099 -1.5022351 -1.5021417 -1.5021095 -1.5012955 -1.5011888 -1.4997448 -1.4980480 -1.4978680 -1.4964243 -0.3184309 -0.1206481 -0.0984474 -0.0654646 0.1739715 0.2565591 0.3376889 0.3871941 0.4064477 0.4581817 0.4949335 0.4967406 0.5136791 0.5155552 0.5256457 0.5360936 0.5549943 0.5587463 0.6948475 0.7170301 0.8726252 0.8873604 0.9238128 0.9375101 0.9723869 0.9912428 1.0357740 1.1576256 1.1803359 1.2842077 1.3035730 1.3290438 1.3301331 1.3600065 1.3778739 1.3844226 1.4195033 1.4262834 1.4478145 1.4537382 1.4928000 1.5054981 1.5071460 1.5518082 1.6248288 1.6863247 1.6958452 1.7102106 1.7397380 1.8587139 1.9153980 1.9903423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06993 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141006 -6.5140594 -6.5140530 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045850 -6.5045841 -6.5045670 -6.5044653 -5.7619204 -5.7619149 -3.3037664 -3.3037572 -3.2772253 -3.2772192 -3.2565181 -3.2565175 -1.5161066 -1.5154156 -1.5098379 -1.5096628 -1.5092720 -1.5078411 -1.5058789 -1.5048153 -1.5033591 -1.5030527 -1.5028081 -1.5022372 -1.5021417 -1.5021118 -1.5012974 -1.5011912 -1.4997442 -1.4980479 -1.4978672 -1.4964241 -0.3183482 -0.1205789 -0.0983754 -0.0653974 0.1740610 0.2566297 0.3377130 0.3872215 0.4065166 0.4582097 0.4949116 0.4967508 0.5136653 0.5155243 0.5256438 0.5359648 0.5549816 0.5587291 0.6947662 0.7166459 0.8725308 0.8868607 0.9238921 0.9374276 0.9718100 0.9904756 1.0358585 1.1572732 1.1810948 1.2837316 1.3037410 1.3288262 1.3306343 1.3601130 1.3777628 1.3845067 1.4198378 1.4264018 1.4479585 1.4532845 1.4921395 1.5051411 1.5075120 1.5517981 1.6255307 1.6873123 1.6967833 1.7109280 1.7399531 1.8583692 1.9148380 1.9899229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07048 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141173 -6.5141007 -6.5140595 -6.5140531 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045849 -6.5045841 -6.5045670 -6.5044653 -5.7619204 -5.7619149 -3.3037673 -3.3037581 -3.2772252 -3.2772192 -3.2565180 -3.2565174 -1.5161012 -1.5154108 -1.5098313 -1.5096562 -1.5092743 -1.5078437 -1.5058809 -1.5048176 -1.5033570 -1.5030521 -1.5028063 -1.5022392 -1.5021418 -1.5021142 -1.5012994 -1.5011935 -1.4997435 -1.4980478 -1.4978664 -1.4964239 -0.3182648 -0.1205091 -0.0983028 -0.0653297 0.1741512 0.2567008 0.3377373 0.3872491 0.4065860 0.4582378 0.4948894 0.4967610 0.5136514 0.5154932 0.5256418 0.5358344 0.5549688 0.5587117 0.6946818 0.7162639 0.8724343 0.8863569 0.9239718 0.9373467 0.9712334 0.9897061 1.0359436 1.1569172 1.1818573 1.2832565 1.3039073 1.3286017 1.3311300 1.3602120 1.3776497 1.3845912 1.4201798 1.4265188 1.4481115 1.4528420 1.4914804 1.5047903 1.5078788 1.5517880 1.6262367 1.6883026 1.6977220 1.7116424 1.7401564 1.8580367 1.9142814 1.9894966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07104 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141008 -6.5140596 -6.5140533 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045849 -6.5045840 -6.5045669 -6.5044653 -5.7619203 -5.7619148 -3.3037682 -3.3037590 -3.2772251 -3.2772191 -3.2565179 -3.2565173 -1.5160959 -1.5154060 -1.5098246 -1.5096495 -1.5092766 -1.5078463 -1.5058829 -1.5048200 -1.5033549 -1.5030515 -1.5028045 -1.5022412 -1.5021418 -1.5021166 -1.5013014 -1.5011959 -1.4997428 -1.4980477 -1.4978655 -1.4964237 -0.3181808 -0.1204389 -0.0982297 -0.0652615 0.1742420 0.2567725 0.3377617 0.3872769 0.4066559 0.4582661 0.4948670 0.4967714 0.5136374 0.5154619 0.5256398 0.5357021 0.5549561 0.5586940 0.6945941 0.7158843 0.8723356 0.8858491 0.9240521 0.9372672 0.9706572 0.9889346 1.0360291 1.1565575 1.1826234 1.2827823 1.3040716 1.3283705 1.3316199 1.3603034 1.3775345 1.3846760 1.4205292 1.4266343 1.4482736 1.4524112 1.4908227 1.5044455 1.5082465 1.5517778 1.6269469 1.6892958 1.6986612 1.7123538 1.7403476 1.8577165 1.9137282 1.9890635 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07159 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141009 -6.5140598 -6.5140534 -6.5119962 -6.5119872 -6.5116740 -6.5116737 -6.5045848 -6.5045840 -6.5045669 -6.5044654 -5.7619202 -5.7619148 -3.3037691 -3.3037599 -3.2772250 -3.2772190 -3.2565178 -3.2565172 -1.5160905 -1.5154011 -1.5098178 -1.5096428 -1.5092790 -1.5078490 -1.5058849 -1.5048224 -1.5033529 -1.5030508 -1.5028027 -1.5022433 -1.5021418 -1.5021190 -1.5013034 -1.5011983 -1.4997421 -1.4980476 -1.4978647 -1.4964235 -0.3180962 -0.1203681 -0.0981560 -0.0651927 0.1743336 0.2568447 0.3377864 0.3873049 0.4067263 0.4582946 0.4948443 0.4967818 0.5136235 0.5154304 0.5256378 0.5355682 0.5549434 0.5586762 0.6945029 0.7155072 0.8722348 0.8853371 0.9241328 0.9371892 0.9700816 0.9881608 1.0361152 1.1561944 1.1833931 1.2823090 1.3042342 1.3281327 1.3321039 1.3603872 1.3774172 1.3847612 1.4208861 1.4267479 1.4484449 1.4519925 1.4901666 1.5041070 1.5086150 1.5517674 1.6276613 1.6902917 1.6996008 1.7130620 1.7405266 1.8574086 1.9131786 1.9886236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07214 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141010 -6.5140599 -6.5140535 -6.5119962 -6.5119872 -6.5116740 -6.5116736 -6.5045848 -6.5045839 -6.5045669 -6.5044654 -5.7619202 -5.7619147 -3.3037700 -3.3037608 -3.2772249 -3.2772189 -3.2565178 -3.2565172 -1.5160850 -1.5153963 -1.5098110 -1.5096360 -1.5092813 -1.5078517 -1.5058869 -1.5048247 -1.5033508 -1.5030502 -1.5028009 -1.5022454 -1.5021419 -1.5021214 -1.5013054 -1.5012008 -1.4997414 -1.4980475 -1.4978638 -1.4964233 -0.3180109 -0.1202967 -0.0980817 -0.0651234 0.1744259 0.2569174 0.3378111 0.3873331 0.4067972 0.4583234 0.4948214 0.4967923 0.5136095 0.5153987 0.5256358 0.5354325 0.5549307 0.5586581 0.6944082 0.7151329 0.8721318 0.8848212 0.9242141 0.9371127 0.9695065 0.9873850 1.0362017 1.1558276 1.1841663 1.2818367 1.3043948 1.3278883 1.3325817 1.3604634 1.3772977 1.3848467 1.4212504 1.4268595 1.4486251 1.4515864 1.4895121 1.5037748 1.5089842 1.5517569 1.6283798 1.6912902 1.7005409 1.7137669 1.7406931 1.8571132 1.9126327 1.9881770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07269 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141011 -6.5140600 -6.5140536 -6.5119962 -6.5119872 -6.5116739 -6.5116736 -6.5045848 -6.5045839 -6.5045669 -6.5044654 -5.7619201 -5.7619147 -3.3037710 -3.3037618 -3.2772248 -3.2772188 -3.2565177 -3.2565171 -1.5160796 -1.5153913 -1.5098041 -1.5096292 -1.5092836 -1.5078544 -1.5058889 -1.5048271 -1.5033486 -1.5030495 -1.5027990 -1.5022474 -1.5021419 -1.5021238 -1.5013074 -1.5012032 -1.4997407 -1.4980473 -1.4978630 -1.4964231 -0.3179250 -0.1202248 -0.0980069 -0.0650536 0.1745189 0.2569907 0.3378360 0.3873615 0.4068687 0.4583523 0.4947982 0.4968028 0.5135955 0.5153668 0.5256337 0.5352950 0.5549180 0.5586397 0.6943097 0.7147614 0.8720265 0.8843014 0.9242959 0.9370376 0.9689321 0.9866071 1.0362887 1.1554572 1.1849429 1.2813654 1.3045537 1.3276373 1.3330529 1.3605317 1.3771760 1.3849326 1.4216219 1.4269688 1.4488144 1.4511935 1.4888592 1.5034491 1.5093543 1.5517463 1.6291024 1.6922915 1.7014814 1.7144684 1.7408471 1.8568305 1.9120906 1.9877238 1.9997356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07324 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141012 -6.5140601 -6.5140537 -6.5119962 -6.5119871 -6.5116739 -6.5116736 -6.5045847 -6.5045838 -6.5045668 -6.5044654 -5.7619201 -5.7619146 -3.3037719 -3.3037627 -3.2772247 -3.2772187 -3.2565176 -3.2565170 -1.5160741 -1.5153864 -1.5097972 -1.5096223 -1.5092860 -1.5078571 -1.5058909 -1.5048295 -1.5033465 -1.5030489 -1.5027972 -1.5022495 -1.5021419 -1.5021263 -1.5013095 -1.5012056 -1.4997400 -1.4980472 -1.4978621 -1.4964229 -0.3178384 -0.1201524 -0.0979315 -0.0649832 0.1746125 0.2570646 0.3378611 0.3873900 0.4069406 0.4583815 0.4947747 0.4968135 0.5135814 0.5153346 0.5256315 0.5351557 0.5549054 0.5586212 0.6942073 0.7143931 0.8719189 0.8837777 0.9243783 0.9369638 0.9683583 0.9858273 1.0363762 1.1550833 1.1857229 1.2808951 1.3047106 1.3273798 1.3335175 1.3605923 1.3770521 1.3850187 1.4220007 1.4270755 1.4490126 1.4508142 1.4882081 1.5031299 1.5097252 1.5517356 1.6298292 1.6932953 1.7024223 1.7151665 1.7409883 1.8565605 1.9115524 1.9872640 1.9993485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07379 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5141013 -6.5140603 -6.5140538 -6.5119961 -6.5119871 -6.5116739 -6.5116736 -6.5045847 -6.5045838 -6.5045668 -6.5044655 -5.7619200 -5.7619146 -3.3037728 -3.3037636 -3.2772247 -3.2772186 -3.2565175 -3.2565169 -1.5160685 -1.5153814 -1.5097903 -1.5096154 -1.5092883 -1.5078598 -1.5058930 -1.5048320 -1.5033444 -1.5030482 -1.5027953 -1.5022516 -1.5021420 -1.5021287 -1.5013115 -1.5012081 -1.4997392 -1.4980471 -1.4978613 -1.4964226 -0.3177511 -0.1200795 -0.0978556 -0.0649123 0.1747069 0.2571389 0.3378863 0.3874188 0.4070131 0.4584108 0.4947510 0.4968242 0.5135673 0.5153023 0.5256294 0.5350146 0.5548928 0.5586023 0.6941009 0.7140282 0.8718090 0.8832501 0.9244611 0.9368915 0.9677854 0.9850454 1.0364642 1.1547057 1.1865063 1.2804258 1.3048658 1.3271160 1.3339750 1.3606450 1.3769260 1.3851051 1.4223866 1.4271792 1.4492197 1.4504491 1.4875588 1.5028173 1.5100969 1.5517247 1.6305600 1.6943018 1.7033635 1.7158609 1.7411165 1.8563033 1.9110182 1.9867977 1.9989571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07434 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141015 -6.5140604 -6.5140540 -6.5119961 -6.5119871 -6.5116739 -6.5116736 -6.5045846 -6.5045837 -6.5045668 -6.5044655 -5.7619200 -5.7619145 -3.3037738 -3.3037646 -3.2772246 -3.2772185 -3.2565174 -3.2565168 -1.5160629 -1.5153763 -1.5097832 -1.5096084 -1.5092907 -1.5078625 -1.5058950 -1.5048344 -1.5033422 -1.5030476 -1.5027935 -1.5022537 -1.5021420 -1.5021312 -1.5013136 -1.5012106 -1.4997385 -1.4980470 -1.4978604 -1.4964224 -0.3176632 -0.1200060 -0.0977791 -0.0648409 0.1748020 0.2572139 0.3379117 0.3874477 0.4070861 0.4584404 0.4947270 0.4968350 0.5135532 0.5152697 0.5256272 0.5348717 0.5548802 0.5585833 0.6939902 0.7136667 0.8716967 0.8827188 0.9245444 0.9368205 0.9672134 0.9842616 1.0365527 1.1543246 1.1872930 1.2799576 1.3050190 1.3268460 1.3344252 1.3606899 1.3767976 1.3851917 1.4227796 1.4272798 1.4494357 1.4500987 1.4869113 1.5025115 1.5104694 1.5517137 1.6312949 1.6953107 1.7043050 1.7165516 1.7412317 1.8560591 1.9104882 1.9863250 1.9985615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07489 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141005 -6.5140605 -6.5140524 -6.5119953 -6.5119858 -6.5116732 -6.5116693 -6.5045836 -6.5045813 -6.5045635 -6.5044652 -5.7619199 -5.7619143 -3.3037747 -3.3037650 -3.2772241 -3.2772184 -3.2565166 -3.2565155 -1.5160571 -1.5153617 -1.5097736 -1.5095947 -1.5092867 -1.5078444 -1.5058812 -1.5047883 -1.5033095 -1.5030441 -1.5027884 -1.5022501 -1.5021281 -1.5020972 -1.5013112 -1.5011304 -1.4997038 -1.4980445 -1.4978208 -1.4964212 -0.3175746 -0.1199320 -0.0977012 -0.0647690 0.1748979 0.2572897 0.3379372 0.3874771 0.4071601 0.4584709 0.4947031 0.4968465 0.5135479 0.5152528 0.5256343 0.5347276 0.5548693 0.5585640 0.6938755 0.7133092 0.8715824 0.8821837 0.9246288 0.9367525 0.9666448 0.9834789 1.0366418 1.1539408 1.1880831 1.2795008 1.3051735 1.3265735 1.3348703 1.3607358 1.3766746 1.3852928 1.4231805 1.4273823 1.4496630 1.4497649 1.4862997 1.5022152 1.5108428 1.5517036 1.6320485 1.6963244 1.7052520 1.7172494 1.7413345 1.8558689 1.9101487 1.9858626 1.9981632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07544 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141006 -6.5140606 -6.5140525 -6.5119953 -6.5119858 -6.5116732 -6.5116693 -6.5045835 -6.5045813 -6.5045635 -6.5044652 -5.7619199 -5.7619143 -3.3037757 -3.3037659 -3.2772240 -3.2772183 -3.2565166 -3.2565155 -1.5160515 -1.5153566 -1.5097665 -1.5095877 -1.5092891 -1.5078472 -1.5058832 -1.5047908 -1.5033074 -1.5030434 -1.5027866 -1.5022523 -1.5021282 -1.5020997 -1.5013134 -1.5011330 -1.4997032 -1.4980443 -1.4978200 -1.4964210 -0.3174854 -0.1198574 -0.0976236 -0.0646966 0.1749944 0.2573657 0.3379629 0.3875064 0.4072341 0.4585008 0.4946786 0.4968574 0.5135337 0.5152199 0.5256320 0.5345810 0.5548567 0.5585444 0.6937559 0.7129555 0.8714652 0.8816450 0.9247131 0.9366842 0.9660747 0.9826913 1.0367313 1.1535525 1.1888764 1.2790346 1.3053230 1.3262911 1.3353053 1.3607648 1.3765415 1.3853798 1.4235873 1.4274756 1.4494456 1.4498965 1.4856561 1.5019232 1.5112169 1.5516923 1.6327915 1.6973384 1.7061941 1.7179325 1.7414231 1.8556509 1.9096265 1.9853767 1.9977599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07599 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141007 -6.5140607 -6.5140526 -6.5119953 -6.5119858 -6.5116732 -6.5116693 -6.5045835 -6.5045812 -6.5045635 -6.5044652 -5.7619198 -5.7619142 -3.3037766 -3.3037669 -3.2772239 -3.2772182 -3.2565165 -3.2565154 -1.5160458 -1.5153516 -1.5097593 -1.5095806 -1.5092915 -1.5078500 -1.5058853 -1.5047934 -1.5033053 -1.5030427 -1.5027846 -1.5022544 -1.5021283 -1.5021021 -1.5013155 -1.5011356 -1.4997026 -1.4980442 -1.4978193 -1.4964208 -0.3173956 -0.1197823 -0.0975454 -0.0646236 0.1750915 0.2574422 0.3379887 0.3875358 0.4073086 0.4585310 0.4946537 0.4968685 0.5135196 0.5151867 0.5256297 0.5344325 0.5548442 0.5585246 0.6936316 0.7126059 0.8713454 0.8811026 0.9247979 0.9366172 0.9655058 0.9819019 1.0368213 1.1531606 1.1896729 1.2785695 1.3054707 1.3260026 1.3357321 1.3607860 1.3764061 1.3854670 1.4240008 1.4275647 1.4491427 1.4501387 1.4850146 1.5016383 1.5115919 1.5516809 1.6335385 1.6983548 1.7071363 1.7186116 1.7414982 1.8554460 1.9091088 1.9848847 1.9973531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07654 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141008 -6.5140609 -6.5140528 -6.5119953 -6.5119858 -6.5116732 -6.5116693 -6.5045834 -6.5045812 -6.5045634 -6.5044652 -5.7619198 -5.7619142 -3.3037776 -3.3037679 -3.2772238 -3.2772181 -3.2565164 -3.2565153 -1.5160401 -1.5153465 -1.5097521 -1.5095735 -1.5092940 -1.5078528 -1.5058874 -1.5047959 -1.5033031 -1.5030421 -1.5027827 -1.5022565 -1.5021284 -1.5021046 -1.5013176 -1.5011382 -1.4997019 -1.4980441 -1.4978185 -1.4964206 -0.3173050 -0.1197067 -0.0974666 -0.0645501 0.1751894 0.2575193 0.3380147 0.3875654 0.4073836 0.4585613 0.4946286 0.4968796 0.5135054 0.5151532 0.5256273 0.5342822 0.5548317 0.5585046 0.6935023 0.7122608 0.8712231 0.8805566 0.9248832 0.9365514 0.9649381 0.9811107 1.0369118 1.1527651 1.1904725 1.2781055 1.3056165 1.3257082 1.3361506 1.3607993 1.3762682 1.3855544 1.4244208 1.4276494 1.4488568 1.4503894 1.4843752 1.5013606 1.5119678 1.5516694 1.6342896 1.6993736 1.7080787 1.7192865 1.7415597 1.8552542 1.9085957 1.9843865 1.9969428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.07709 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141009 -6.5140610 -6.5140529 -6.5119953 -6.5119858 -6.5116731 -6.5116693 -6.5045834 -6.5045812 -6.5045634 -6.5044653 -5.7619197 -5.7619141 -3.3037786 -3.3037688 -3.2772237 -3.2772180 -3.2565163 -3.2565152 -1.5160343 -1.5153413 -1.5097448 -1.5095663 -1.5092964 -1.5078556 -1.5058896 -1.5047985 -1.5033010 -1.5030414 -1.5027808 -1.5022586 -1.5021285 -1.5021071 -1.5013198 -1.5011408 -1.4997013 -1.4980439 -1.4978177 -1.4964204 -0.3172139 -0.1196306 -0.0973873 -0.0644761 0.1752880 0.2575970 0.3380408 0.3875953 0.4074591 0.4585919 0.4946032 0.4968908 0.5134912 0.5151196 0.5256249 0.5341299 0.5548193 0.5584843 0.6933680 0.7119202 0.8710982 0.8800071 0.9249690 0.9364869 0.9643716 0.9803178 1.0370028 1.1523661 1.1912752 1.2776425 1.3057604 1.3254080 1.3365605 1.3608047 1.3761279 1.3856419 1.4248472 1.4277293 1.4485885 1.4506487 1.4837381 1.5010902 1.5123445 1.5516577 1.6350446 1.7003948 1.7090213 1.7199572 1.7416075 1.8550757 1.9080873 1.9838823 1.9965292 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)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07764 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141040 -6.5140619 -6.5140605 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045841 -6.5045812 -6.5045634 -6.5044659 -5.7619196 -5.7619142 -3.3037797 -3.3037715 -3.2772237 -3.2772180 -3.2565163 -3.2565152 -1.5160934 -1.5153590 -1.5097523 -1.5096411 -1.5093602 -1.5078691 -1.5059071 -1.5048349 -1.5033134 -1.5030418 -1.5027790 -1.5022881 -1.5021408 -1.5021303 -1.5013392 -1.5011435 -1.4997071 -1.4980450 -1.4978170 -1.4964213 -0.3171221 -0.1195539 -0.0973075 -0.0644015 0.1753871 0.2576751 0.3380670 0.3876249 0.4075352 0.4586227 0.4945775 0.4969014 0.5134625 0.5150850 0.5256224 0.5339686 0.5548069 0.5584636 0.6932263 0.7115827 0.8709688 0.8794528 0.9250551 0.9364230 0.9638056 0.9795227 1.0370943 1.1519631 1.1920667 1.2771782 1.3059000 1.3250825 1.3369533 1.3607957 1.3759753 1.3857179 1.4252681 1.4277970 1.4483330 1.4509132 1.4830940 1.5008272 1.5127163 1.5516416 1.6356606 1.7014065 1.7099628 1.7205646 1.7416226 1.8548513 1.9074871 1.9833194 1.9960618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07819 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141041 -6.5140621 -6.5140606 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045840 -6.5045811 -6.5045634 -6.5044659 -5.7619196 -5.7619141 -3.3037807 -3.3037725 -3.2772236 -3.2772179 -3.2565162 -3.2565151 -1.5160877 -1.5153538 -1.5097450 -1.5096340 -1.5093628 -1.5078720 -1.5059093 -1.5048376 -1.5033113 -1.5030411 -1.5027771 -1.5022904 -1.5021410 -1.5021329 -1.5013414 -1.5011461 -1.4997065 -1.4980449 -1.4978162 -1.4964210 -0.3170297 -0.1194767 -0.0972270 -0.0643264 0.1754870 0.2577538 0.3380934 0.3876550 0.4076117 0.4586536 0.4945515 0.4969127 0.5134482 0.5150510 0.5256199 0.5338125 0.5547945 0.5584428 0.6930813 0.7112520 0.8708385 0.8788964 0.9251419 0.9363610 0.9632419 0.9787264 1.0371863 1.1515568 1.1928755 1.2767174 1.3060401 1.3247711 1.3373450 1.3607856 1.3758299 1.3858057 1.4257067 1.4278666 1.4481014 1.4511890 1.4824617 1.5005717 1.5130949 1.5516297 1.6364230 1.7024324 1.7109056 1.7212257 1.7416432 1.8546984 1.9069891 1.9828036 1.9956427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07874 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141227 -6.5141042 -6.5140622 -6.5140607 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045840 -6.5045811 -6.5045634 -6.5044659 -5.7619195 -5.7619140 -3.3037816 -3.3037735 -3.2772235 -3.2772178 -3.2565161 -3.2565150 -1.5160819 -1.5153486 -1.5097376 -1.5096268 -1.5093655 -1.5078749 -1.5059115 -1.5048403 -1.5033091 -1.5030404 -1.5027751 -1.5022926 -1.5021412 -1.5021355 -1.5013436 -1.5011488 -1.4997058 -1.4980447 -1.4978154 -1.4964208 -0.3169365 -0.1193990 -0.0971460 -0.0642508 0.1755877 0.2578331 0.3381200 0.3876854 0.4076887 0.4586848 0.4945252 0.4969241 0.5134339 0.5150168 0.5256174 0.5336544 0.5547822 0.5584217 0.6929307 0.7109265 0.8707055 0.8783366 0.9252291 0.9363001 0.9626797 0.9779284 1.0372788 1.1511470 1.1936873 1.2762578 1.3061784 1.3244543 1.3377273 1.3607678 1.3756819 1.3858937 1.4261511 1.4279307 1.4478889 1.4514730 1.4818318 1.5003239 1.5134744 1.5516176 1.6371892 1.7034605 1.7118484 1.7218820 1.7416500 1.8545587 1.9064962 1.9822821 1.9952207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07930 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141044 -6.5140623 -6.5140609 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045839 -6.5045810 -6.5045634 -6.5044659 -5.7619195 -5.7619140 -3.3037826 -3.3037745 -3.2772234 -3.2772177 -3.2565160 -3.2565149 -1.5160760 -1.5153434 -1.5097301 -1.5096195 -1.5093682 -1.5078778 -1.5059137 -1.5048431 -1.5033069 -1.5030397 -1.5027731 -1.5022948 -1.5021414 -1.5021382 -1.5013458 -1.5011515 -1.4997052 -1.4980446 -1.4978146 -1.4964206 -0.3168428 -0.1193207 -0.0970644 -0.0641747 0.1756891 0.2579129 0.3381467 0.3877159 0.4077663 0.4587162 0.4944986 0.4969356 0.5134196 0.5149823 0.5256148 0.5334944 0.5547699 0.5584004 0.6927744 0.7106065 0.8705697 0.8777734 0.9253167 0.9362403 0.9621190 0.9771289 1.0373718 1.1507336 1.1945021 1.2757992 1.3063147 1.3241321 1.3381000 1.3607423 1.3755314 1.3859817 1.4266014 1.4279888 1.4476960 1.4517651 1.4812045 1.5000838 1.5138549 1.5516053 1.6379594 1.7044909 1.7127912 1.7225336 1.7416428 1.8544322 1.9060086 1.9817547 1.9947961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.07985 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141045 -6.5140625 -6.5140610 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045839 -6.5045810 -6.5045634 -6.5044660 -5.7619194 -5.7619139 -3.3037837 -3.3037755 -3.2772233 -3.2772176 -3.2565159 -3.2565148 -1.5160702 -1.5153381 -1.5097226 -1.5096122 -1.5093709 -1.5078808 -1.5059159 -1.5048458 -1.5033047 -1.5030390 -1.5027711 -1.5022971 -1.5021416 -1.5021408 -1.5013481 -1.5011542 -1.4997045 -1.4980445 -1.4978138 -1.4964203 -0.3167484 -0.1192419 -0.0969823 -0.0640981 0.1757911 0.2579932 0.3381735 0.3877466 0.4078443 0.4587478 0.4944718 0.4969472 0.5134053 0.5149477 0.5256122 0.5333324 0.5547576 0.5583787 0.6926122 0.7102921 0.8704311 0.8772070 0.9254049 0.9361818 0.9615601 0.9763277 1.0374653 1.1503166 1.1953198 1.2753417 1.3064491 1.3238046 1.3384627 1.3607092 1.3753782 1.3860699 1.4270571 1.4280409 1.4475233 1.4520651 1.4805798 1.4998516 1.5142363 1.5515929 1.6387335 1.7055235 1.7137340 1.7231802 1.7416216 1.8543189 1.9055263 1.9812218 1.9943689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.08040 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141230 -6.5141046 -6.5140626 -6.5140612 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045838 -6.5045810 -6.5045634 -6.5044660 -5.7619194 -5.7619139 -3.3037847 -3.3037765 -3.2772232 -3.2772175 -3.2565158 -3.2565148 -1.5160643 -1.5153328 -1.5097151 -1.5096048 -1.5093736 -1.5078837 -1.5059181 -1.5048486 -1.5033025 -1.5030383 -1.5027691 -1.5022993 -1.5021434 -1.5021418 -1.5013503 -1.5011569 -1.4997039 -1.4980443 -1.4978130 -1.4964201 -0.3166533 -0.1191626 -0.0968996 -0.0640209 0.1758939 0.2580741 0.3382005 0.3877774 0.4079229 0.4587795 0.4944446 0.4969588 0.5133910 0.5149129 0.5256095 0.5331684 0.5547454 0.5583568 0.6924440 0.7099835 0.8702895 0.8766373 0.9254935 0.9361243 0.9610028 0.9755251 1.0375593 1.1498961 1.1961403 1.2748852 1.3065816 1.3234720 1.3388152 1.3606684 1.3752224 1.3861582 1.4275182 1.4280868 1.4473711 1.4523731 1.4799578 1.4996275 1.5146188 1.5515803 1.6395114 1.7065582 1.7146768 1.7238218 1.7415863 1.8542188 1.9050496 1.9806832 1.9939395 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08095 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141231 -6.5141047 -6.5140628 -6.5140613 -6.5119967 -6.5119858 -6.5116734 -6.5116694 -6.5045838 -6.5045809 -6.5045633 -6.5044660 -5.7619193 -5.7619138 -3.3037857 -3.3037775 -3.2772231 -3.2772174 -3.2565157 -3.2565147 -1.5160583 -1.5153275 -1.5097075 -1.5095974 -1.5093763 -1.5078867 -1.5059203 -1.5048514 -1.5033003 -1.5030376 -1.5027671 -1.5023016 -1.5021461 -1.5021420 -1.5013525 -1.5011597 -1.4997032 -1.4980442 -1.4978121 -1.4964199 -0.3165576 -0.1190828 -0.0968163 -0.0639432 0.1759974 0.2581555 0.3382276 0.3878085 0.4080019 0.4588115 0.4944172 0.4969705 0.5133767 0.5148779 0.5256068 0.5330024 0.5547332 0.5583347 0.6922696 0.7096810 0.8701450 0.8760645 0.9255825 0.9360680 0.9604474 0.9747210 1.0376538 1.1494720 1.1969637 1.2744299 1.3067121 1.3231344 1.3391572 1.3606202 1.3750640 1.3862466 1.4279844 1.4281263 1.4472397 1.4526888 1.4793385 1.4994115 1.5150023 1.5515676 1.6402932 1.7075951 1.7156195 1.7244582 1.7415371 1.8541317 1.9045785 1.9801391 1.9935079 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08150 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141232 -6.5141048 -6.5140629 -6.5140614 -6.5119967 -6.5119858 -6.5116733 -6.5116693 -6.5045837 -6.5045809 -6.5045633 -6.5044661 -5.7619192 -5.7619138 -3.3037867 -3.3037786 -3.2772230 -3.2772173 -3.2565157 -3.2565146 -1.5160524 -1.5153221 -1.5096999 -1.5095900 -1.5093790 -1.5078897 -1.5059226 -1.5048542 -1.5032981 -1.5030369 -1.5027651 -1.5023039 -1.5021488 -1.5021422 -1.5013548 -1.5011624 -1.4997026 -1.4980441 -1.4978113 -1.4964196 -0.3164612 -0.1190024 -0.0967325 -0.0638650 0.1761015 0.2582375 0.3382549 0.3878397 0.4080814 0.4588437 0.4943894 0.4969823 0.5133624 0.5148426 0.5256041 0.5328344 0.5547211 0.5583122 0.6920890 0.7093846 0.8699975 0.8754885 0.9256720 0.9360127 0.9598939 0.9739154 1.0377488 1.1490444 1.1977898 1.2739755 1.3068407 1.3227919 1.3394886 1.3605645 1.3749028 1.3863350 1.4281593 1.4284555 1.4471296 1.4530121 1.4787221 1.4992037 1.5153869 1.5515547 1.6410788 1.7086341 1.7165621 1.7250893 1.7414737 1.8540576 1.9041132 1.9795897 1.9930741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08205 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141233 -6.5141049 -6.5140631 -6.5140616 -6.5119967 -6.5119858 -6.5116733 -6.5116693 -6.5045837 -6.5045808 -6.5045633 -6.5044661 -5.7619192 -5.7619137 -3.3037877 -3.3037796 -3.2772229 -3.2772172 -3.2565156 -3.2565145 -1.5160464 -1.5153167 -1.5096922 -1.5095825 -1.5093818 -1.5078927 -1.5059248 -1.5048570 -1.5032958 -1.5030362 -1.5027631 -1.5023061 -1.5021515 -1.5021424 -1.5013570 -1.5011652 -1.4997019 -1.4980439 -1.4978105 -1.4964194 -0.3163642 -0.1189215 -0.0966481 -0.0637863 0.1762064 0.2583200 0.3382823 0.3878711 0.4081615 0.4588761 0.4943614 0.4969942 0.5133480 0.5148072 0.5256013 0.5326643 0.5547090 0.5582895 0.6919019 0.7090945 0.8698470 0.8749094 0.9257619 0.9359585 0.9593423 0.9731083 1.0378443 1.1486132 1.1986186 1.2735223 1.3069673 1.3224446 1.3398089 1.3605015 1.3747388 1.3864236 1.4281858 1.4289313 1.4470410 1.4533430 1.4781085 1.4990044 1.5157726 1.5515417 1.6418681 1.7096751 1.7175045 1.7257149 1.7413963 1.8539964 1.9036537 1.9790349 1.9926385 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08260 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141051 -6.5140632 -6.5140617 -6.5119967 -6.5119858 -6.5116733 -6.5116693 -6.5045836 -6.5045808 -6.5045633 -6.5044661 -5.7619191 -5.7619137 -3.3037888 -3.3037806 -3.2772228 -3.2772171 -3.2565155 -3.2565144 -1.5160403 -1.5153113 -1.5096844 -1.5095749 -1.5093845 -1.5078957 -1.5059271 -1.5048598 -1.5032936 -1.5030355 -1.5027611 -1.5023084 -1.5021542 -1.5021426 -1.5013593 -1.5011680 -1.4997013 -1.4980438 -1.4978096 -1.4964192 -0.3162666 -0.1188400 -0.0965631 -0.0637070 0.1763119 0.2584030 0.3383098 0.3879026 0.4082420 0.4589086 0.4943330 0.4970061 0.5133337 0.5147716 0.5255985 0.5324921 0.5546970 0.5582665 0.6917083 0.7088109 0.8696934 0.8743273 0.9258522 0.9359053 0.9587928 0.9722999 1.0379404 1.1481785 1.1994502 1.2730701 1.3070919 1.3220927 1.3401181 1.3604312 1.3745721 1.3865122 1.4282059 1.4294115 1.4469740 1.4536812 1.4774979 1.4988137 1.5161594 1.5515285 1.6426613 1.7107183 1.7184468 1.7263349 1.7413048 1.8539481 1.9032004 1.9784749 1.9922011 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)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08315 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141052 -6.5140634 -6.5140619 -6.5119966 -6.5119858 -6.5116733 -6.5116693 -6.5045836 -6.5045807 -6.5045633 -6.5044661 -5.7619191 -5.7619136 -3.3037898 -3.3037817 -3.2772227 -3.2772170 -3.2565154 -3.2565143 -1.5160342 -1.5153058 -1.5096766 -1.5095673 -1.5093873 -1.5078988 -1.5059294 -1.5048626 -1.5032913 -1.5030347 -1.5027590 -1.5023107 -1.5021569 -1.5021428 -1.5013616 -1.5011708 -1.4997006 -1.4980436 -1.4978088 -1.4964189 -0.3161682 -0.1187581 -0.0964776 -0.0636273 0.1764182 0.2584866 0.3383375 0.3879343 0.4083231 0.4589414 0.4943044 0.4970181 0.5133194 0.5147358 0.5255956 0.5323179 0.5546850 0.5582432 0.6915081 0.7085339 0.8695366 0.8737422 0.9259430 0.9358531 0.9582455 0.9714901 1.0380369 1.1477402 1.2002843 1.2726189 1.3072145 1.3217362 1.3404158 1.3603537 1.3744026 1.3866009 1.4282196 1.4298959 1.4469288 1.4540267 1.4768904 1.4986316 1.5165475 1.5515152 1.6434582 1.7117634 1.7193889 1.7269492 1.7411994 1.8539125 1.9027532 1.9779097 1.9917621 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)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.08370 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141236 -6.5141053 -6.5140635 -6.5140620 -6.5119966 -6.5119858 -6.5116733 -6.5116693 -6.5045835 -6.5045807 -6.5045633 -6.5044662 -5.7619190 -5.7619135 -3.3037909 -3.3037827 -3.2772226 -3.2772169 -3.2565153 -3.2565143 -1.5160281 -1.5153003 -1.5096688 -1.5095597 -1.5093901 -1.5079018 -1.5059316 -1.5048655 -1.5032890 -1.5030340 -1.5027570 -1.5023130 -1.5021596 -1.5021430 -1.5013639 -1.5011736 -1.4996999 -1.4980435 -1.4978079 -1.4964187 -0.3160693 -0.1186756 -0.0963915 -0.0635470 0.1765251 0.2585707 0.3383653 0.3879662 0.4084046 0.4589744 0.4942754 0.4970302 0.5133050 0.5146997 0.5255927 0.5321416 0.5546730 0.5582196 0.6913013 0.7082636 0.8693766 0.8731541 0.9260342 0.9358020 0.9577003 0.9706790 1.0381340 1.1472984 1.2011210 1.2721687 1.3073351 1.3213754 1.3407019 1.3602692 1.3742303 1.3866896 1.4282270 1.4303843 1.4469054 1.4543793 1.4762860 1.4984584 1.5169367 1.5515016 1.6442588 1.7128106 1.7203307 1.7275577 1.7410800 1.8538896 1.9023123 1.9773395 1.9913215 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.08425 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141236 -6.5141054 -6.5140637 -6.5140621 -6.5119966 -6.5119858 -6.5116733 -6.5116693 -6.5045834 -6.5045807 -6.5045632 -6.5044662 -5.7619189 -5.7619135 -3.3037919 -3.3037838 -3.2772225 -3.2772168 -3.2565152 -3.2565142 -1.5160220 -1.5152947 -1.5096609 -1.5095520 -1.5093929 -1.5079049 -1.5059339 -1.5048683 -1.5032867 -1.5030333 -1.5027549 -1.5023153 -1.5021624 -1.5021432 -1.5013662 -1.5011764 -1.4996992 -1.4980434 -1.4978071 -1.4964185 -0.3159697 -0.1185926 -0.0963049 -0.0634662 0.1766328 0.2586553 0.3383933 0.3879983 0.4084866 0.4590076 0.4942461 0.4970424 0.5132907 0.5146635 0.5255897 0.5319632 0.5546611 0.5581957 0.6910877 0.7080002 0.8692134 0.8725632 0.9261258 0.9357518 0.9571574 0.9698666 1.0382315 1.1468532 1.2019603 1.2717195 1.3074537 1.3210103 1.3409760 1.3601777 1.3740551 1.3867784 1.4282285 1.4308764 1.4469040 1.4547390 1.4756847 1.4982942 1.5173273 1.5514879 1.6450631 1.7138597 1.7212723 1.7281601 1.7409466 1.8538791 1.9018778 1.9767643 1.9908796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.08480 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141237 -6.5141056 -6.5140638 -6.5140623 -6.5119966 -6.5119858 -6.5116733 -6.5116693 -6.5045834 -6.5045806 -6.5045632 -6.5044662 -5.7619189 -5.7619134 -3.3037930 -3.3037849 -3.2772224 -3.2772167 -3.2565151 -3.2565141 -1.5160158 -1.5152892 -1.5096530 -1.5095442 -1.5093957 -1.5079080 -1.5059362 -1.5048712 -1.5032843 -1.5030325 -1.5027529 -1.5023175 -1.5021651 -1.5021434 -1.5013685 -1.5011793 -1.4996985 -1.4980432 -1.4978062 -1.4964182 -0.3158694 -0.1185090 -0.0962177 -0.0633848 0.1767411 0.2587405 0.3384214 0.3880305 0.4085692 0.4590409 0.4942165 0.4970546 0.5132764 0.5146271 0.5255867 0.5317827 0.5546492 0.5581715 0.6908674 0.7077436 0.8690469 0.8719693 0.9262178 0.9357026 0.9566168 0.9690530 1.0383296 1.1464044 1.2028021 1.2712714 1.3075702 1.3206411 1.3412381 1.3600794 1.3738770 1.3868673 1.4282242 1.4313720 1.4469243 1.4551055 1.4750867 1.4981391 1.5177191 1.5514741 1.6458711 1.7149107 1.7222135 1.7287565 1.7407994 1.8538809 1.9014500 1.9761842 1.9904364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08535 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141238 -6.5141057 -6.5140640 -6.5140624 -6.5119966 -6.5119857 -6.5116732 -6.5116693 -6.5045833 -6.5045806 -6.5045632 -6.5044663 -5.7619188 -5.7619134 -3.3037940 -3.3037860 -3.2772223 -3.2772166 -3.2565150 -3.2565140 -1.5160095 -1.5152836 -1.5096450 -1.5095365 -1.5093985 -1.5079111 -1.5059385 -1.5048741 -1.5032820 -1.5030318 -1.5027508 -1.5023198 -1.5021679 -1.5021437 -1.5013708 -1.5011821 -1.4996978 -1.4980431 -1.4978053 -1.4964180 -0.3157685 -0.1184250 -0.0961299 -0.0633030 0.1768501 0.2588262 0.3384496 0.3880629 0.4086522 0.4590745 0.4941866 0.4970669 0.5132621 0.5145905 0.5255836 0.5316000 0.5546374 0.5581470 0.6906403 0.7074940 0.8688771 0.8713727 0.9263103 0.9356543 0.9560787 0.9682381 1.0384281 1.1459521 1.2036463 1.2708241 1.3076846 1.3202679 1.3414878 1.3599743 1.3736960 1.3869562 1.4282145 1.4318707 1.4469663 1.4554787 1.4744920 1.4979934 1.5181123 1.5514601 1.6466827 1.7159637 1.7231545 1.7293465 1.7406385 1.8538950 1.9010289 1.9755994 1.9899921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08590 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141239 -6.5141058 -6.5140641 -6.5140626 -6.5119966 -6.5119857 -6.5116732 -6.5116693 -6.5045833 -6.5045805 -6.5045632 -6.5044663 -5.7619188 -5.7619133 -3.3037951 -3.3037870 -3.2772222 -3.2772165 -3.2565149 -3.2565139 -1.5160033 -1.5152779 -1.5096370 -1.5095286 -1.5094014 -1.5079142 -1.5059409 -1.5048770 -1.5032796 -1.5030310 -1.5027487 -1.5023221 -1.5021707 -1.5021439 -1.5013732 -1.5011850 -1.4996971 -1.4980429 -1.4978044 -1.4964177 -0.3156669 -0.1183404 -0.0960416 -0.0632206 0.1769599 0.2589125 0.3384779 0.3880954 0.4087357 0.4591082 0.4941564 0.4970793 0.5132478 0.5145538 0.5255805 0.5314152 0.5546257 0.5581223 0.6904064 0.7072514 0.8687038 0.8707733 0.9264031 0.9356069 0.9555431 0.9674221 1.0385272 1.1454964 1.2044929 1.2703779 1.3077970 1.3198908 1.3417250 1.3598626 1.3735121 1.3870451 1.4281997 1.4323724 1.4470299 1.4558585 1.4739007 1.4978570 1.5185069 1.5514459 1.6474979 1.7170186 1.7240950 1.7299301 1.7404638 1.8539210 1.9006146 1.9750098 1.9895469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08645 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141059 -6.5140643 -6.5140627 -6.5119966 -6.5119857 -6.5116732 -6.5116692 -6.5045832 -6.5045805 -6.5045632 -6.5044663 -5.7619187 -5.7619132 -3.3037962 -3.3037881 -3.2772221 -3.2772164 -3.2565148 -3.2565138 -1.5159970 -1.5152722 -1.5096289 -1.5095207 -1.5094042 -1.5079173 -1.5059432 -1.5048799 -1.5032772 -1.5030303 -1.5027466 -1.5023244 -1.5021734 -1.5021441 -1.5013755 -1.5011879 -1.4996964 -1.4980428 -1.4978035 -1.4964175 -0.3155647 -0.1182553 -0.0959527 -0.0631377 0.1770703 0.2589992 0.3385064 0.3881281 0.4088197 0.4591422 0.4941259 0.4970917 0.5132335 0.5145168 0.5255774 0.5312282 0.5546140 0.5580972 0.6901657 0.7070158 0.8685271 0.8701712 0.9264962 0.9355605 0.9550101 0.9666049 1.0386268 1.1450372 1.2053419 1.2699325 1.3079072 1.3195100 1.3419495 1.3597443 1.3733252 1.3871342 1.4281802 1.4328766 1.4471146 1.4562447 1.4733128 1.4977303 1.5189030 1.5514315 1.6483168 1.7180754 1.7250351 1.7305071 1.7402756 1.8539589 1.9002074 1.9744157 1.9891007 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)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08700 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141241 -6.5141060 -6.5140644 -6.5140629 -6.5119966 -6.5119857 -6.5116732 -6.5116692 -6.5045832 -6.5045804 -6.5045631 -6.5044663 -5.7619186 -5.7619132 -3.3037973 -3.3037892 -3.2772220 -3.2772163 -3.2565147 -3.2565137 -1.5159907 -1.5152665 -1.5096207 -1.5095128 -1.5094071 -1.5079205 -1.5059455 -1.5048828 -1.5032748 -1.5030295 -1.5027446 -1.5023267 -1.5021763 -1.5021443 -1.5013779 -1.5011908 -1.4996957 -1.4980426 -1.4978026 -1.4964172 -0.3154618 -0.1181696 -0.0958632 -0.0630542 0.1771814 0.2590866 0.3385350 0.3881610 0.4089042 0.4591763 0.4940950 0.4971043 0.5132192 0.5144796 0.5255742 0.5310390 0.5546023 0.5580718 0.6899183 0.7067873 0.8683469 0.8695664 0.9265898 0.9355149 0.9544798 0.9657865 1.0387269 1.1445745 1.2061931 1.2694881 1.3080153 1.3191256 1.3421610 1.3596197 1.3731353 1.3872232 1.4281566 1.4333832 1.4472204 1.4566372 1.4727285 1.4976134 1.5193006 1.5514169 1.6491392 1.7191340 1.7259748 1.7310775 1.7400738 1.8540085 1.8998073 1.9738170 1.9886538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08756 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141242 -6.5141062 -6.5140646 -6.5140630 -6.5119966 -6.5119857 -6.5116732 -6.5116692 -6.5045831 -6.5045804 -6.5045631 -6.5044664 -5.7619186 -5.7619131 -3.3037984 -3.3037903 -3.2772219 -3.2772162 -3.2565146 -3.2565137 -1.5159843 -1.5152608 -1.5096126 -1.5095048 -1.5094099 -1.5079237 -1.5059479 -1.5048858 -1.5032724 -1.5030288 -1.5027425 -1.5023290 -1.5021791 -1.5021445 -1.5013802 -1.5011937 -1.4996950 -1.4980425 -1.4978017 -1.4964170 -0.3153583 -0.1180834 -0.0957732 -0.0629703 0.1772932 0.2591744 0.3385638 0.3881940 0.4089892 0.4592107 0.4940639 0.4971168 0.5132049 0.5144423 0.5255709 0.5308476 0.5545907 0.5580461 0.6896642 0.7065657 0.8681632 0.8689590 0.9266837 0.9354701 0.9539522 0.9649671 1.0388275 1.1441084 1.2070466 1.2690445 1.3081212 1.3187378 1.3423595 1.3594888 1.3729424 1.3873123 1.4281292 1.4338919 1.4473468 1.4570358 1.4721477 1.4975065 1.5196997 1.5514022 1.6499651 1.7201944 1.7269140 1.7316410 1.7398587 1.8540695 1.8994145 1.9732139 1.9882063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08811 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141243 -6.5141063 -6.5140647 -6.5140632 -6.5119966 -6.5119857 -6.5116732 -6.5116692 -6.5045830 -6.5045803 -6.5045631 -6.5044664 -5.7619185 -5.7619131 -3.3037995 -3.3037914 -3.2772218 -3.2772161 -3.2565145 -3.2565136 -1.5159779 -1.5152550 -1.5096043 -1.5094968 -1.5094128 -1.5079269 -1.5059502 -1.5048887 -1.5032700 -1.5030280 -1.5027404 -1.5023313 -1.5021819 -1.5021448 -1.5013826 -1.5011967 -1.4996943 -1.4980423 -1.4978008 -1.4964167 -0.3152542 -0.1179967 -0.0956826 -0.0628858 0.1774057 0.2592628 0.3385926 0.3882272 0.4090746 0.4592452 0.4940323 0.4971295 0.5131907 0.5144047 0.5255676 0.5306540 0.5545791 0.5580201 0.6894036 0.7063512 0.8679758 0.8683490 0.9267780 0.9354262 0.9534274 0.9641467 1.0389285 1.1436389 1.2079023 1.2686018 1.3082249 1.3183466 1.3425448 1.3593519 1.3727464 1.3874015 1.4280987 1.4344024 1.4474935 1.4574404 1.4715706 1.4974096 1.5201004 1.5513873 1.6507945 1.7212567 1.7278527 1.7321975 1.7396304 1.8541417 1.8990291 1.9726064 1.9877584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08866 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141244 -6.5141064 -6.5140649 -6.5140633 -6.5119966 -6.5119857 -6.5116731 -6.5116692 -6.5045830 -6.5045803 -6.5045631 -6.5044664 -5.7619184 -5.7619130 -3.3038006 -3.3037925 -3.2772217 -3.2772160 -3.2565145 -3.2565135 -1.5159715 -1.5152492 -1.5095961 -1.5094887 -1.5094157 -1.5079301 -1.5059526 -1.5048917 -1.5032675 -1.5030272 -1.5027383 -1.5023336 -1.5021847 -1.5021450 -1.5013850 -1.5011996 -1.4996935 -1.4980422 -1.4977999 -1.4964165 -0.3151494 -0.1179095 -0.0955915 -0.0628008 0.1775189 0.2593517 0.3386216 0.3882606 0.4091606 0.4592800 0.4940005 0.4971422 0.5131764 0.5143670 0.5255642 0.5304582 0.5545676 0.5579938 0.6891364 0.7061435 0.8677365 0.8677848 0.9268726 0.9353831 0.9529055 0.9633252 1.0390301 1.1431660 1.2087602 1.2681599 1.3083264 1.3179522 1.3427168 1.3592089 1.3725474 1.3874907 1.4280654 1.4349143 1.4476600 1.4578508 1.4709972 1.4973231 1.5205028 1.5513722 1.6516275 1.7223207 1.7287909 1.7327468 1.7393889 1.8542250 1.8986513 1.9719947 1.9873100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08921 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141066 -6.5140650 -6.5140635 -6.5119965 -6.5119857 -6.5116731 -6.5116692 -6.5045829 -6.5045803 -6.5045631 -6.5044665 -5.7619184 -5.7619129 -3.3038017 -3.3037937 -3.2772216 -3.2772159 -3.2565144 -3.2565134 -1.5159650 -1.5152433 -1.5095877 -1.5094806 -1.5094186 -1.5079333 -1.5059550 -1.5048947 -1.5032651 -1.5030265 -1.5027362 -1.5023359 -1.5021876 -1.5021453 -1.5013874 -1.5012026 -1.4996928 -1.4980420 -1.4977990 -1.4964162 -0.3150439 -0.1178218 -0.0954998 -0.0627153 0.1776328 0.2594412 0.3386507 0.3882941 0.4092471 0.4593149 0.4939684 0.4971551 0.5131622 0.5143291 0.5255608 0.5302601 0.5545562 0.5579672 0.6888628 0.7059427 0.8671215 0.8675901 0.9269675 0.9353409 0.9523865 0.9625028 1.0391323 1.1426897 1.2096201 1.2677188 1.3084256 1.3175547 1.3428752 1.3590600 1.3723453 1.3875799 1.4280299 1.4354273 1.4478461 1.4582670 1.4704276 1.4972470 1.5209070 1.5513569 1.6524639 1.7233865 1.7297284 1.7332888 1.7391344 1.8543190 1.8982812 1.9713789 1.9868614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.08976 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141246 -6.5141067 -6.5140652 -6.5140636 -6.5119965 -6.5119857 -6.5116731 -6.5116692 -6.5045829 -6.5045802 -6.5045631 -6.5044665 -5.7619183 -5.7619129 -3.3038028 -3.3037948 -3.2772215 -3.2772158 -3.2565143 -3.2565133 -1.5159585 -1.5152374 -1.5095794 -1.5094724 -1.5094216 -1.5079365 -1.5059574 -1.5048977 -1.5032626 -1.5030257 -1.5027341 -1.5023382 -1.5021905 -1.5021455 -1.5013898 -1.5012056 -1.4996921 -1.4980419 -1.4977981 -1.4964160 -0.3149378 -0.1177335 -0.0954075 -0.0626293 0.1777474 0.2595311 0.3386800 0.3883278 0.4093340 0.4593500 0.4939359 0.4971679 0.5131480 0.5142910 0.5255574 0.5300597 0.5545448 0.5579402 0.6885830 0.7057487 0.8665040 0.8673917 0.9270627 0.9352994 0.9518706 0.9616794 1.0392349 1.1422100 1.2104821 1.2672785 1.3085225 1.3171543 1.3430200 1.3589055 1.3721401 1.3876692 1.4279929 1.4359413 1.4480512 1.4586886 1.4698618 1.4971816 1.5213129 1.5513414 1.6533037 1.7244540 1.7306654 1.7338234 1.7388672 1.8544236 1.8979190 1.9707589 1.9864127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.09031 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141068 -6.5140653 -6.5140638 -6.5119965 -6.5119857 -6.5116731 -6.5116692 -6.5045828 -6.5045802 -6.5045630 -6.5044665 -5.7619182 -5.7619128 -3.3038039 -3.3037959 -3.2772214 -3.2772157 -3.2565142 -3.2565132 -1.5159520 -1.5152315 -1.5095709 -1.5094642 -1.5094245 -1.5079398 -1.5059598 -1.5049007 -1.5032601 -1.5030249 -1.5027320 -1.5023405 -1.5021933 -1.5021457 -1.5013922 -1.5012086 -1.4996913 -1.4980417 -1.4977971 -1.4964157 -0.3148310 -0.1176447 -0.0953147 -0.0625427 0.1778627 0.2596217 0.3387094 0.3883616 0.4094214 0.4593854 0.4939030 0.4971809 0.5131339 0.5142527 0.5255539 0.5298571 0.5545335 0.5579129 0.6882970 0.7055613 0.8658841 0.8671895 0.9271582 0.9352586 0.9513578 0.9608551 1.0393380 1.1417269 1.2113461 1.2668390 1.3086171 1.3167511 1.3431510 1.3587454 1.3719318 1.3877586 1.4279547 1.4364558 1.4482750 1.4591157 1.4692999 1.4971270 1.5217206 1.5513257 1.6541470 1.7255233 1.7316016 1.7343504 1.7385872 1.8545385 1.8975648 1.9701350 1.9859640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.09086 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141248 -6.5141069 -6.5140655 -6.5140639 -6.5119965 -6.5119857 -6.5116731 -6.5116691 -6.5045827 -6.5045801 -6.5045630 -6.5044665 -5.7619182 -5.7619128 -3.3038051 -3.3037970 -3.2772213 -3.2772156 -3.2565141 -3.2565131 -1.5159454 -1.5152256 -1.5095625 -1.5094559 -1.5094274 -1.5079430 -1.5059622 -1.5049037 -1.5032576 -1.5030241 -1.5027299 -1.5023428 -1.5021962 -1.5021460 -1.5013946 -1.5012116 -1.4996906 -1.4980416 -1.4977962 -1.4964154 -0.3147236 -0.1175554 -0.0952213 -0.0624557 0.1779787 0.2597127 0.3387388 0.3883956 0.4095093 0.4594209 0.4938699 0.4971939 0.5131197 0.5142142 0.5255503 0.5296522 0.5545222 0.5578853 0.6880050 0.7053805 0.8652618 0.8669834 0.9272540 0.9352186 0.9508482 0.9600300 1.0394416 1.1412404 1.2122120 1.2664001 1.3087094 1.3163453 1.3432683 1.3585799 1.3717204 1.3878480 1.4279160 1.4369705 1.4485169 1.4595479 1.4687420 1.4970834 1.5221303 1.5513099 1.6549936 1.7265942 1.7325372 1.7348697 1.7382947 1.8546634 1.8972187 1.9695072 1.9855154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.09141 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141249 -6.5141071 -6.5140656 -6.5140641 -6.5119965 -6.5119857 -6.5116730 -6.5116691 -6.5045827 -6.5045801 -6.5045630 -6.5044666 -5.7619181 -5.7619127 -3.3038062 -3.3037982 -3.2772212 -3.2772154 -3.2565140 -3.2565130 -1.5159388 -1.5152196 -1.5095539 -1.5094476 -1.5094304 -1.5079463 -1.5059646 -1.5049067 -1.5032550 -1.5030233 -1.5027278 -1.5023451 -1.5021991 -1.5021462 -1.5013970 -1.5012146 -1.4996898 -1.4980414 -1.4977953 -1.4964152 -0.3146155 -0.1174656 -0.0951274 -0.0623681 0.1780954 0.2598043 0.3387685 0.3884298 0.4095977 0.4594566 0.4938364 0.4972070 0.5131056 0.5141755 0.5255467 0.5294450 0.5545110 0.5578573 0.6877073 0.7052061 0.8646372 0.8667734 0.9273501 0.9351794 0.9503418 0.9592041 1.0395457 1.1407507 1.2130798 1.2659619 1.3087992 1.3159369 1.3433716 1.3584091 1.3715058 1.3879375 1.4278771 1.4374851 1.4487766 1.4599852 1.4681882 1.4970511 1.5225419 1.5512938 1.6558436 1.7276668 1.7334721 1.7353811 1.7379899 1.8547981 1.8968810 1.9688756 1.9850671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.09196 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141250 -6.5141072 -6.5140658 -6.5140642 -6.5119965 -6.5119857 -6.5116730 -6.5116691 -6.5045826 -6.5045800 -6.5045630 -6.5044666 -5.7619181 -5.7619126 -3.3038073 -3.3037993 -3.2772210 -3.2772153 -3.2565139 -3.2565129 -1.5159321 -1.5152136 -1.5095454 -1.5094393 -1.5094334 -1.5079496 -1.5059670 -1.5049098 -1.5032525 -1.5030225 -1.5027257 -1.5023474 -1.5022021 -1.5021465 -1.5013995 -1.5012176 -1.4996891 -1.4980413 -1.4977943 -1.4964149 -0.3145068 -0.1173753 -0.0950329 -0.0622800 0.1782128 0.2598964 0.3387982 0.3884641 0.4096866 0.4594925 0.4938025 0.4972201 0.5130915 0.5141367 0.5255430 0.5292354 0.5544998 0.5578290 0.6874038 0.7050380 0.8640104 0.8665595 0.9274464 0.9351408 0.9498388 0.9583773 1.0396504 1.1402576 1.2139495 1.2655244 1.3088866 1.3155262 1.3434609 1.3582331 1.3712880 1.3880270 1.4278387 1.4379994 1.4490536 1.4604274 1.4676384 1.4970302 1.5229555 1.5512775 1.6566969 1.7287411 1.7344061 1.7358845 1.7376729 1.8549423 1.8965516 1.9682403 1.9846191 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)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.09251 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141251 -6.5141073 -6.5140660 -6.5140644 -6.5119965 -6.5119856 -6.5116730 -6.5116691 -6.5045826 -6.5045800 -6.5045630 -6.5044666 -5.7619180 -5.7619126 -3.3038085 -3.3038005 -3.2772209 -3.2772152 -3.2565138 -3.2565128 -1.5159255 -1.5152075 -1.5095368 -1.5094363 -1.5094308 -1.5079529 -1.5059694 -1.5049128 -1.5032499 -1.5030217 -1.5027235 -1.5023496 -1.5022050 -1.5021467 -1.5014019 -1.5012207 -1.4996883 -1.4980411 -1.4977933 -1.4964147 -0.3143975 -0.1172844 -0.0949378 -0.0621913 0.1783308 0.2599890 0.3388281 0.3884986 0.4097759 0.4595286 0.4937683 0.4972333 0.5130774 0.5140977 0.5255393 0.5290235 0.5544887 0.5578004 0.6870950 0.7048760 0.8633812 0.8663416 0.9275429 0.9351030 0.9493391 0.9575499 1.0397555 1.1397612 1.2148209 1.2650874 1.3089715 1.3151132 1.3435362 1.3580522 1.3710670 1.3881166 1.4278012 1.4385129 1.4493475 1.4608744 1.4670928 1.4970208 1.5233712 1.5512611 1.6575535 1.7298170 1.7353394 1.7363797 1.7373439 1.8550957 1.8962308 1.9676013 1.9841716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09306 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141074 -6.5140661 -6.5140645 -6.5119965 -6.5119856 -6.5116730 -6.5116691 -6.5045825 -6.5045799 -6.5045629 -6.5044667 -5.7619179 -5.7619125 -3.3038096 -3.3038017 -3.2772208 -3.2772151 -3.2565137 -3.2565128 -1.5159187 -1.5152014 -1.5095281 -1.5094393 -1.5094224 -1.5079563 -1.5059719 -1.5049159 -1.5032474 -1.5030209 -1.5027214 -1.5023519 -1.5022079 -1.5021470 -1.5014044 -1.5012238 -1.4996875 -1.4980410 -1.4977924 -1.4964144 -0.3142875 -0.1171930 -0.0948422 -0.0621022 0.1784496 0.2600822 0.3388580 0.3885332 0.4098657 0.4595648 0.4937338 0.4972466 0.5130633 0.5140585 0.5255355 0.5288092 0.5544776 0.5577714 0.6867809 0.7047201 0.8627499 0.8661196 0.9276396 0.9350658 0.9488429 0.9567218 1.0398611 1.1392616 1.2156940 1.2646511 1.3090539 1.3146980 1.3435974 1.3578665 1.3708429 1.3882063 1.4277650 1.4390254 1.4496579 1.4613259 1.4665514 1.4970232 1.5237891 1.5512444 1.6584133 1.7308945 1.7362718 1.7368665 1.7370031 1.8552581 1.8959187 1.9669588 1.9837247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09361 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141253 -6.5141076 -6.5140663 -6.5140647 -6.5119965 -6.5119856 -6.5116730 -6.5116691 -6.5045824 -6.5045799 -6.5045629 -6.5044667 -5.7619179 -5.7619124 -3.3038108 -3.3038028 -3.2772207 -3.2772150 -3.2565136 -3.2565127 -1.5159120 -1.5151953 -1.5095194 -1.5094423 -1.5094139 -1.5079596 -1.5059743 -1.5049189 -1.5032448 -1.5030201 -1.5027193 -1.5023542 -1.5022109 -1.5021473 -1.5014068 -1.5012268 -1.4996868 -1.4980408 -1.4977914 -1.4964141 -0.3141768 -0.1171011 -0.0947460 -0.0620125 0.1785690 0.2601759 0.3388881 0.3885679 0.4099560 0.4596013 0.4936989 0.4972600 0.5130493 0.5140191 0.5255317 0.5285926 0.5544666 0.5577421 0.6864617 0.7045699 0.8621164 0.8658936 0.9277364 0.9350292 0.9483503 0.9558930 1.0399673 1.1387586 1.2165688 1.2642152 1.3091337 1.3142809 1.3436446 1.3576761 1.3706156 1.3882960 1.4277305 1.4395365 1.4499843 1.4617819 1.4660142 1.4970376 1.5242092 1.5512275 1.6592764 1.7319736 1.7366507 1.7372033 1.7373449 1.8554291 1.8956154 1.9663129 1.9832785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09416 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141254 -6.5141077 -6.5140664 -6.5140648 -6.5119965 -6.5119856 -6.5116729 -6.5116691 -6.5045824 -6.5045798 -6.5045629 -6.5044667 -5.7619178 -5.7619124 -3.3038120 -3.3038040 -3.2772206 -3.2772149 -3.2565135 -3.2565126 -1.5159052 -1.5151892 -1.5095106 -1.5094454 -1.5094054 -1.5079630 -1.5059768 -1.5049220 -1.5032422 -1.5030193 -1.5027172 -1.5023565 -1.5022138 -1.5021475 -1.5014093 -1.5012299 -1.4996860 -1.4980407 -1.4977904 -1.4964139 -0.3140655 -0.1170087 -0.0946493 -0.0619223 0.1786892 0.2602701 0.3389183 0.3886029 0.4100468 0.4596380 0.4936637 0.4972734 0.5130353 0.5139796 0.5255278 0.5283736 0.5544557 0.5577125 0.6861377 0.7044254 0.8614808 0.8656634 0.9278334 0.9349934 0.9478612 0.9550636 1.0400739 1.1382525 1.2174451 1.2637799 1.3092108 1.3138619 1.3436776 1.3574812 1.3703850 1.3883858 1.4276982 1.4400459 1.4503264 1.4622421 1.4654814 1.4970642 1.5246316 1.5512105 1.6601428 1.7330543 1.7362868 1.7378147 1.7381338 1.8556084 1.8953211 1.9656636 1.9828332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09471 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141255 -6.5141078 -6.5140666 -6.5140650 -6.5119964 -6.5119856 -6.5116729 -6.5116690 -6.5045823 -6.5045798 -6.5045629 -6.5044668 -5.7619177 -5.7619123 -3.3038131 -3.3038052 -3.2772205 -3.2772148 -3.2565134 -3.2565125 -1.5158984 -1.5151830 -1.5095018 -1.5094484 -1.5093968 -1.5079664 -1.5059793 -1.5049251 -1.5032395 -1.5030185 -1.5027151 -1.5023587 -1.5022168 -1.5021478 -1.5014118 -1.5012331 -1.4996852 -1.4980405 -1.4977894 -1.4964136 -0.3139535 -0.1169157 -0.0945520 -0.0618316 0.1788100 0.2603648 0.3389487 0.3886379 0.4101381 0.4596748 0.4936281 0.4972869 0.5130214 0.5139398 0.5255238 0.5281522 0.5544448 0.5576825 0.6858090 0.7042863 0.8608431 0.8654291 0.9279305 0.9349581 0.9473758 0.9542337 1.0401810 1.1377431 1.2183230 1.2633450 1.3092853 1.3134412 1.3436965 1.3572820 1.3701513 1.3884757 1.4276683 1.4405533 1.4506838 1.4627065 1.4649529 1.4971032 1.5250563 1.5511932 1.6610123 1.7341366 1.7359117 1.7382757 1.7390634 1.8557958 1.8950360 1.9650111 1.9823889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09526 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141256 -6.5141080 -6.5140668 -6.5140652 -6.5119964 -6.5119856 -6.5116729 -6.5116690 -6.5045823 -6.5045797 -6.5045628 -6.5044668 -5.7619176 -5.7619122 -3.3038143 -3.3038064 -3.2772204 -3.2772147 -3.2565133 -3.2565124 -1.5158916 -1.5151768 -1.5094930 -1.5094514 -1.5093881 -1.5079698 -1.5059818 -1.5049282 -1.5032369 -1.5030177 -1.5027130 -1.5023610 -1.5022198 -1.5021481 -1.5014143 -1.5012362 -1.4996844 -1.4980404 -1.4977885 -1.4964133 -0.3138409 -0.1168222 -0.0944541 -0.0617404 0.1789315 0.2604601 0.3389791 0.3886731 0.4102298 0.4597119 0.4935922 0.4973005 0.5130074 0.5138999 0.5255198 0.5279284 0.5544340 0.5576521 0.6854759 0.7041526 0.8602034 0.8651905 0.9280277 0.9349235 0.9468941 0.9534034 1.0402887 1.1372305 1.2192024 1.2629105 1.3093571 1.3130189 1.3437014 1.3570786 1.3699144 1.3885657 1.4276412 1.4410584 1.4510561 1.4631748 1.4644289 1.4971547 1.5254835 1.5511757 1.6618850 1.7352204 1.7355255 1.7387277 1.7399919 1.8559909 1.8947600 1.9643554 1.9819456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09581 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141081 -6.5140669 -6.5140653 -6.5119964 -6.5119856 -6.5116729 -6.5116690 -6.5045822 -6.5045797 -6.5045628 -6.5044668 -5.7619176 -5.7619122 -3.3038155 -3.3038076 -3.2772203 -3.2772146 -3.2565132 -3.2565123 -1.5158847 -1.5151706 -1.5094841 -1.5094545 -1.5093795 -1.5079732 -1.5059843 -1.5049314 -1.5032342 -1.5030169 -1.5027109 -1.5023632 -1.5022228 -1.5021484 -1.5014168 -1.5012393 -1.4996836 -1.4980402 -1.4977875 -1.4964131 -0.3137277 -0.1167283 -0.0943557 -0.0616487 0.1790538 0.2605559 0.3390097 0.3887085 0.4103220 0.4597491 0.4935559 0.4973141 0.5129936 0.5138598 0.5255158 0.5277021 0.5544232 0.5576213 0.6851385 0.7040240 0.8595616 0.8649477 0.9281248 0.9348894 0.9464162 0.9525726 1.0403968 1.1367147 1.2200832 1.2624764 1.3094261 1.3125951 1.3436922 1.3568713 1.3696742 1.3886558 1.4276173 1.4415609 1.4514431 1.4636468 1.4639094 1.4972189 1.5259132 1.5511580 1.6627608 1.7351285 1.7363057 1.7391708 1.7409194 1.8561935 1.8944934 1.9636965 1.9815035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09637 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141258 -6.5141082 -6.5140671 -6.5140655 -6.5119964 -6.5119856 -6.5116729 -6.5116690 -6.5045821 -6.5045796 -6.5045628 -6.5044668 -5.7619175 -5.7619121 -3.3038167 -3.3038087 -3.2772202 -3.2772144 -3.2565131 -3.2565122 -1.5158778 -1.5151643 -1.5094751 -1.5094576 -1.5093707 -1.5079766 -1.5059868 -1.5049345 -1.5032315 -1.5030160 -1.5027088 -1.5023654 -1.5022258 -1.5021487 -1.5014193 -1.5012425 -1.4996828 -1.4980400 -1.4977865 -1.4964128 -0.3136138 -0.1166338 -0.0942567 -0.0615564 0.1791767 0.2606522 0.3390403 0.3887440 0.4104147 0.4597865 0.4935193 0.4973278 0.5129797 0.5138196 0.5255116 0.5274734 0.5544125 0.5575903 0.6847972 0.7039004 0.8589179 0.8647006 0.9282219 0.9348559 0.9459422 0.9517415 1.0405055 1.1361958 1.2209653 1.2620426 1.3094923 1.3121700 1.3436690 1.3566600 1.3694309 1.3887460 1.4275967 1.4420604 1.4518443 1.4633945 1.4641225 1.4972961 1.5263455 1.5511400 1.6636397 1.7347209 1.7373926 1.7396046 1.7418458 1.8564032 1.8942363 1.9630347 1.9810628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09692 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141259 -6.5141084 -6.5140672 -6.5140656 -6.5119964 -6.5119856 -6.5116729 -6.5116690 -6.5045821 -6.5045796 -6.5045628 -6.5044669 -5.7619174 -5.7619121 -3.3038179 -3.3038100 -3.2772200 -3.2772143 -3.2565130 -3.2565121 -1.5158708 -1.5151580 -1.5094661 -1.5094606 -1.5093620 -1.5079800 -1.5059893 -1.5049377 -1.5032289 -1.5030152 -1.5027067 -1.5023677 -1.5022288 -1.5021489 -1.5014218 -1.5012456 -1.4996820 -1.4980399 -1.4977855 -1.4964125 -0.3134992 -0.1165387 -0.0941572 -0.0614637 0.1793003 0.2607491 0.3390711 0.3887797 0.4105078 0.4598241 0.4934823 0.4973415 0.5129659 0.5137792 0.5255075 0.5272423 0.5544019 0.5575588 0.6844521 0.7037815 0.8582723 0.8644492 0.9283189 0.9348230 0.9454720 0.9509102 1.0406146 1.1356737 1.2218487 1.2616091 1.3095555 1.3117437 1.3436319 1.3564451 1.3691843 1.3888363 1.4275797 1.4425566 1.4522594 1.4628841 1.4646017 1.4973864 1.5267804 1.5511219 1.6645217 1.7343028 1.7384809 1.7400291 1.7427711 1.8566196 1.8939889 1.9623700 1.9806235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09747 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141085 -6.5140674 -6.5140658 -6.5119964 -6.5119856 -6.5116728 -6.5116690 -6.5045820 -6.5045795 -6.5045628 -6.5044669 -5.7619174 -5.7619120 -3.3038191 -3.3038112 -3.2772199 -3.2772142 -3.2565129 -3.2565120 -1.5158639 -1.5151516 -1.5094637 -1.5094571 -1.5093531 -1.5079835 -1.5059918 -1.5049408 -1.5032262 -1.5030144 -1.5027047 -1.5023699 -1.5022319 -1.5021492 -1.5014243 -1.5012488 -1.4996812 -1.4980397 -1.4977844 -1.4964122 -0.3133840 -0.1164432 -0.0940571 -0.0613704 0.1794246 0.2608465 0.3391020 0.3888155 0.4106014 0.4598619 0.4934449 0.4973553 0.5129521 0.5137386 0.5255032 0.5270086 0.5543913 0.5575270 0.6841034 0.7036673 0.8576247 0.8641934 0.9284158 0.9347906 0.9450059 0.9500787 1.0407242 1.1351485 1.2227333 1.2611759 1.3096158 1.3113163 1.3435809 1.3562267 1.3689346 1.3889267 1.4275666 1.4430492 1.4526882 1.4623783 1.4650841 1.4974901 1.5272180 1.5511035 1.6654067 1.7338745 1.7395707 1.7404441 1.7436951 1.8568426 1.8937511 1.9617025 1.9801858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09802 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141262 -6.5141086 -6.5140676 -6.5140660 -6.5119964 -6.5119855 -6.5116728 -6.5116690 -6.5045819 -6.5045795 -6.5045627 -6.5044669 -5.7619173 -5.7619119 -3.3038203 -3.3038124 -3.2772198 -3.2772141 -3.2565127 -3.2565119 -1.5158569 -1.5151453 -1.5094668 -1.5094480 -1.5093443 -1.5079870 -1.5059943 -1.5049440 -1.5032234 -1.5030135 -1.5027026 -1.5023721 -1.5022349 -1.5021495 -1.5014269 -1.5012520 -1.4996804 -1.4980396 -1.4977834 -1.4964120 -0.3132682 -0.1163471 -0.0939564 -0.0612765 0.1795496 0.2609444 0.3391330 0.3888514 0.4106955 0.4598999 0.4934071 0.4973692 0.5129384 0.5136978 0.5254989 0.5267725 0.5543808 0.5574947 0.6837513 0.7035575 0.8569753 0.8639331 0.9285123 0.9347588 0.9445437 0.9492471 1.0408344 1.1346202 1.2236191 1.2607428 1.3096730 1.3108880 1.3435161 1.3560050 1.3686817 1.3890172 1.4275575 1.4435380 1.4531303 1.4618773 1.4655697 1.4976072 1.5276584 1.5510849 1.6662948 1.7334361 1.7406620 1.7408496 1.7446179 1.8570717 1.8935232 1.9610322 1.9797498 1.9996853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09857 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141263 -6.5141088 -6.5140677 -6.5140661 -6.5119964 -6.5119855 -6.5116728 -6.5116689 -6.5045819 -6.5045794 -6.5045627 -6.5044670 -5.7619172 -5.7619119 -3.3038215 -3.3038136 -3.2772197 -3.2772140 -3.2565126 -3.2565118 -1.5158498 -1.5151389 -1.5094699 -1.5094389 -1.5093354 -1.5079905 -1.5059969 -1.5049472 -1.5032207 -1.5030127 -1.5027005 -1.5023743 -1.5022380 -1.5021498 -1.5014294 -1.5012552 -1.4996796 -1.4980394 -1.4977824 -1.4964117 -0.3131517 -0.1162506 -0.0938552 -0.0611822 0.1796753 0.2610428 0.3391641 0.3888875 0.4107901 0.4599381 0.4933690 0.4973832 0.5129247 0.5136569 0.5254945 0.5265339 0.5543703 0.5574622 0.6833960 0.7034519 0.8563241 0.8636684 0.9286085 0.9347274 0.9440857 0.9484156 1.0409450 1.1340888 1.2245059 1.2603099 1.3097272 1.3104588 1.3434377 1.3557801 1.3684256 1.3891079 1.4275526 1.4440225 1.4535856 1.4613810 1.4660583 1.4977380 1.5281017 1.5510660 1.6671858 1.7329879 1.7412453 1.7417547 1.7455394 1.8573066 1.8933053 1.9603593 1.9793156 1.9989549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09912 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141264 -6.5141089 -6.5140679 -6.5140663 -6.5119964 -6.5119855 -6.5116728 -6.5116689 -6.5045818 -6.5045793 -6.5045627 -6.5044670 -5.7619172 -5.7619118 -3.3038227 -3.3038148 -3.2772196 -3.2772139 -3.2565125 -3.2565117 -1.5158427 -1.5151324 -1.5094731 -1.5094297 -1.5093264 -1.5079940 -1.5059994 -1.5049504 -1.5032179 -1.5030118 -1.5026985 -1.5023764 -1.5022410 -1.5021501 -1.5014319 -1.5012584 -1.4996787 -1.4980392 -1.4977814 -1.4964114 -0.3130345 -0.1161535 -0.0937534 -0.0610874 0.1798016 0.2611417 0.3391953 0.3889238 0.4108851 0.4599765 0.4933306 0.4973972 0.5129111 0.5136158 0.5254901 0.5262928 0.5543600 0.5574292 0.6830377 0.7033504 0.8556711 0.8633992 0.9287043 0.9346966 0.9436318 0.9475843 1.0410561 1.1335544 1.2253938 1.2598770 1.3097782 1.3100289 1.3433457 1.3555522 1.3681664 1.3891986 1.4275519 1.4445026 1.4540536 1.4608895 1.4665497 1.4978827 1.5285480 1.5510469 1.6680799 1.7325300 1.7416311 1.7428488 1.7464596 1.8575470 1.8930974 1.9596839 1.9788834 1.9982254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.09967 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141265 -6.5141090 -6.5140681 -6.5140664 -6.5119963 -6.5119855 -6.5116727 -6.5116689 -6.5045817 -6.5045793 -6.5045627 -6.5044670 -5.7619171 -5.7619117 -3.3038240 -3.3038161 -3.2772195 -3.2772138 -3.2565124 -3.2565116 -1.5158356 -1.5151260 -1.5094762 -1.5094205 -1.5093174 -1.5079975 -1.5060020 -1.5049536 -1.5032152 -1.5030110 -1.5026964 -1.5023786 -1.5022441 -1.5021505 -1.5014345 -1.5012617 -1.4996779 -1.4980391 -1.4977803 -1.4964111 -0.3129167 -0.1160559 -0.0936511 -0.0609920 0.1799287 0.2612412 0.3392266 0.3889602 0.4109806 0.4600150 0.4932917 0.4974112 0.5128975 0.5135745 0.5254856 0.5260491 0.5543496 0.5573958 0.6826767 0.7032529 0.8550164 0.8631255 0.9287994 0.9346662 0.9431820 0.9467534 1.0411678 1.1330169 1.2262825 1.2594442 1.3095985 1.3098259 1.3432404 1.3553215 1.3679041 1.3892895 1.4275557 1.4449779 1.4545343 1.4604028 1.4670438 1.4980413 1.5289972 1.5510276 1.6689769 1.7320628 1.7420069 1.7439444 1.7473784 1.8577925 1.8928997 1.9590060 1.9784532 1.9974968 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10022 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141092 -6.5140682 -6.5140666 -6.5119963 -6.5119855 -6.5116727 -6.5116689 -6.5045817 -6.5045792 -6.5045626 -6.5044671 -5.7619170 -5.7619117 -3.3038252 -3.3038173 -3.2772194 -3.2772136 -3.2565123 -3.2565115 -1.5158285 -1.5151195 -1.5094793 -1.5094112 -1.5093084 -1.5080010 -1.5060045 -1.5049568 -1.5032124 -1.5030101 -1.5026944 -1.5023807 -1.5022472 -1.5021508 -1.5014371 -1.5012649 -1.4996771 -1.4980389 -1.4977793 -1.4964109 -0.3127983 -0.1159578 -0.0935482 -0.0608961 0.1800564 0.2613412 0.3392581 0.3889967 0.4110766 0.4600538 0.4932525 0.4974253 0.5128839 0.5135331 0.5254811 0.5258029 0.5543393 0.5573621 0.6823131 0.7031592 0.8543599 0.8628472 0.9288937 0.9346363 0.9427365 0.9459230 1.0412799 1.1324764 1.2271721 1.2590115 1.3091676 1.3098704 1.3431217 1.3550882 1.3676387 1.3893806 1.4275641 1.4454481 1.4550272 1.4599210 1.4675404 1.4982141 1.5294496 1.5510081 1.6698767 1.7315863 1.7423726 1.7450413 1.7482957 1.8580429 1.8927123 1.9583258 1.9780252 1.9967691 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10077 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141267 -6.5141093 -6.5140684 -6.5140668 -6.5119963 -6.5119855 -6.5116727 -6.5116689 -6.5045816 -6.5045792 -6.5045626 -6.5044671 -5.7619169 -5.7619116 -3.3038264 -3.3038185 -3.2772192 -3.2772135 -3.2565122 -3.2565114 -1.5158213 -1.5151130 -1.5094825 -1.5094019 -1.5092993 -1.5080046 -1.5060071 -1.5049600 -1.5032096 -1.5030093 -1.5026924 -1.5023828 -1.5022503 -1.5021511 -1.5014396 -1.5012682 -1.4996762 -1.4980387 -1.4977782 -1.4964106 -0.3126792 -0.1158591 -0.0934448 -0.0607998 0.1801849 0.2614417 0.3392896 0.3890333 0.4111730 0.4600927 0.4932129 0.4974395 0.5128704 0.5134915 0.5254765 0.5255542 0.5543291 0.5573279 0.6819471 0.7030691 0.8537018 0.8625644 0.9289870 0.9346069 0.9422954 0.9450933 1.0413925 1.1319330 1.2280625 1.2585786 1.3087364 1.3099114 1.3429898 1.3548525 1.3673702 1.3894718 1.4275770 1.4459130 1.4555323 1.4594441 1.4680393 1.4984012 1.5299052 1.5509883 1.6707795 1.7311008 1.7427280 1.7461396 1.7492116 1.8582978 1.8925353 1.9576433 1.9775995 1.9960425 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10132 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141268 -6.5141094 -6.5140686 -6.5140669 -6.5119963 -6.5119855 -6.5116727 -6.5116688 -6.5045815 -6.5045791 -6.5045626 -6.5044671 -5.7619169 -5.7619115 -3.3038277 -3.3038198 -3.2772191 -3.2772134 -3.2565121 -3.2565113 -1.5158141 -1.5151064 -1.5094857 -1.5093926 -1.5092902 -1.5080081 -1.5060097 -1.5049633 -1.5032068 -1.5030084 -1.5026904 -1.5023849 -1.5022534 -1.5021514 -1.5014422 -1.5012715 -1.4996754 -1.4980386 -1.4977772 -1.4964103 -0.3125594 -0.1157600 -0.0933408 -0.0607028 0.1803140 0.2615428 0.3393212 0.3890701 0.4112698 0.4601318 0.4931729 0.4974538 0.5128570 0.5134497 0.5253029 0.5254718 0.5543190 0.5572934 0.6815789 0.7029824 0.8530420 0.8622769 0.9290791 0.9345779 0.9418585 0.9442648 1.0415056 1.1313866 1.2289535 1.2581457 1.3083050 1.3099490 1.3428450 1.3546145 1.3670986 1.3895631 1.4275945 1.4463724 1.4560492 1.4589722 1.4685405 1.4986028 1.5303640 1.5509683 1.6716852 1.7306065 1.7430731 1.7472393 1.7501259 1.8585568 1.8923687 1.9569587 1.9771763 1.9953169 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10187 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141269 -6.5141096 -6.5140688 -6.5140671 -6.5119963 -6.5119855 -6.5116727 -6.5116688 -6.5045815 -6.5045791 -6.5045626 -6.5044671 -5.7619168 -5.7619114 -3.3038289 -3.3038210 -3.2772190 -3.2772133 -3.2565120 -3.2565112 -1.5158069 -1.5150998 -1.5094888 -1.5093831 -1.5092810 -1.5080117 -1.5060123 -1.5049665 -1.5032039 -1.5030076 -1.5026884 -1.5023870 -1.5022566 -1.5021517 -1.5014448 -1.5012748 -1.4996745 -1.4980384 -1.4977761 -1.4964100 -0.3124390 -0.1156603 -0.0932362 -0.0606054 0.1804438 0.2616443 0.3393529 0.3891071 0.4113672 0.4601711 0.4931326 0.4974681 0.5128436 0.5134078 0.5250490 0.5254670 0.5543089 0.5572585 0.6812086 0.7028991 0.8523807 0.8619848 0.9291695 0.9345494 0.9414260 0.9434376 1.0416192 1.1308372 1.2298452 1.2577126 1.3078735 1.3099830 1.3426874 1.3543744 1.3668241 1.3896546 1.4276167 1.4468259 1.4565779 1.4585052 1.4690436 1.4988189 1.5308261 1.5509480 1.6725936 1.7301035 1.7434077 1.7483403 1.7510386 1.8588197 1.8922127 1.9562720 1.9767556 1.9945925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10242 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141270 -6.5141097 -6.5140689 -6.5140673 -6.5119963 -6.5119855 -6.5116726 -6.5116688 -6.5045814 -6.5045790 -6.5045625 -6.5044672 -5.7619167 -5.7619114 -3.3038302 -3.3038223 -3.2772189 -3.2772132 -3.2565119 -3.2565111 -1.5157996 -1.5150932 -1.5094920 -1.5093737 -1.5092718 -1.5080153 -1.5060149 -1.5049698 -1.5032011 -1.5030067 -1.5026865 -1.5023890 -1.5022597 -1.5021521 -1.5014474 -1.5012781 -1.4996737 -1.4980383 -1.4977751 -1.4964097 -0.3123180 -0.1155602 -0.0931311 -0.0605075 0.1805743 0.2617464 0.3393848 0.3891442 0.4114650 0.4602106 0.4930919 0.4974824 0.5128302 0.5133657 0.5247925 0.5254622 0.5542989 0.5572231 0.6808364 0.7028190 0.8517177 0.8616880 0.9292580 0.9345212 0.9409980 0.9426122 1.0417333 1.1302850 1.2307374 1.2572793 1.3074420 1.3100134 1.3425171 1.3541324 1.3665466 1.3897462 1.4276436 1.4472734 1.4571179 1.4580433 1.4695487 1.4990497 1.5312917 1.5509274 1.6735049 1.7295921 1.7437317 1.7494427 1.7519497 1.8590860 1.8920672 1.9555833 1.9763377 1.9938693 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10297 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141271 -6.5141099 -6.5140691 -6.5140674 -6.5119963 -6.5119854 -6.5116726 -6.5116688 -6.5045813 -6.5045790 -6.5045625 -6.5044672 -5.7619167 -5.7619113 -3.3038314 -3.3038236 -3.2772188 -3.2772130 -3.2565118 -3.2565110 -1.5157923 -1.5150865 -1.5094952 -1.5093642 -1.5092625 -1.5080189 -1.5060175 -1.5049731 -1.5031982 -1.5030058 -1.5026845 -1.5023911 -1.5022628 -1.5021524 -1.5014500 -1.5012814 -1.4996728 -1.4980381 -1.4977740 -1.4964094 -0.3121963 -0.1154595 -0.0930254 -0.0604090 0.1807055 0.2618490 0.3394167 0.3891814 0.4115632 0.4602503 0.4930507 0.4974969 0.5128169 0.5133235 0.5245334 0.5254573 0.5542889 0.5571874 0.6804626 0.7027419 0.8510532 0.8613865 0.9293439 0.9344935 0.9405744 0.9417892 1.0418479 1.1297298 1.2316300 1.2568458 1.3070107 1.3100401 1.3423344 1.3538888 1.3662662 1.3898381 1.4276752 1.4477147 1.4575864 1.4576693 1.4700555 1.4992952 1.5317608 1.5509067 1.6744190 1.7290725 1.7440450 1.7505464 1.7528592 1.8593555 1.8919325 1.9548927 1.9759225 1.9931473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10352 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141272 -6.5141100 -6.5140693 -6.5140676 -6.5119962 -6.5119854 -6.5116726 -6.5116688 -6.5045813 -6.5045789 -6.5045625 -6.5044672 -5.7619166 -5.7619112 -3.3038327 -3.3038249 -3.2772186 -3.2772129 -3.2565117 -3.2565109 -1.5157850 -1.5150799 -1.5094984 -1.5093547 -1.5092532 -1.5080225 -1.5060201 -1.5049764 -1.5031953 -1.5030049 -1.5026826 -1.5023931 -1.5022660 -1.5021528 -1.5014526 -1.5012847 -1.4996720 -1.4980379 -1.4977729 -1.4964091 -0.3120740 -0.1153583 -0.0929192 -0.0603101 0.1808374 0.2619521 0.3394487 0.3892187 0.4116620 0.4602901 0.4930092 0.4975114 0.5128036 0.5132811 0.5242717 0.5254524 0.5542790 0.5571512 0.6800872 0.7026678 0.8503873 0.8610803 0.9294266 0.9344661 0.9401554 0.9409693 1.0419630 1.1291718 1.2325229 1.2564120 1.3065796 1.3100629 1.3421394 1.3536436 1.3659829 1.3899301 1.4277115 1.4481494 1.4571347 1.4582317 1.4705638 1.4995557 1.5322334 1.5508856 1.6753358 1.7285449 1.7443475 1.7516514 1.7537668 1.8596279 1.8918085 1.9542005 1.9755103 1.9924267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10407 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141274 -6.5141101 -6.5140694 -6.5140678 -6.5119962 -6.5119854 -6.5116726 -6.5116688 -6.5045812 -6.5045788 -6.5045625 -6.5044673 -5.7619165 -5.7619112 -3.3038340 -3.3038261 -3.2772185 -3.2772128 -3.2565116 -3.2565108 -1.5157776 -1.5150731 -1.5095017 -1.5093451 -1.5092438 -1.5080262 -1.5060227 -1.5049797 -1.5031924 -1.5030041 -1.5026807 -1.5023950 -1.5022692 -1.5021531 -1.5014552 -1.5012881 -1.4996711 -1.4980378 -1.4977718 -1.4964089 -0.3119510 -0.1152566 -0.0928124 -0.0602106 0.1809700 0.2620558 0.3394809 0.3892562 0.4117611 0.4603301 0.4929673 0.4975259 0.5127905 0.5132385 0.5240073 0.5254474 0.5542692 0.5571146 0.6797104 0.7025965 0.8497198 0.8607694 0.9295051 0.9344391 0.9397409 0.9401534 1.0420785 1.1286110 1.2334161 1.2559778 1.3061490 1.3100819 1.3419324 1.3533971 1.3656968 1.3900222 1.4277524 1.4485775 1.4566880 1.4588050 1.4710736 1.4998311 1.5327097 1.5508643 1.6762553 1.7280094 1.7446391 1.7527577 1.7546727 1.8599026 1.8916953 1.9535065 1.9751011 1.9917074 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10463 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141103 -6.5140696 -6.5140679 -6.5119962 -6.5119854 -6.5116725 -6.5116687 -6.5045811 -6.5045788 -6.5045624 -6.5044673 -5.7619164 -5.7619111 -3.3038352 -3.3038274 -3.2772184 -3.2772127 -3.2565115 -3.2565107 -1.5157702 -1.5150664 -1.5095049 -1.5093354 -1.5092344 -1.5080298 -1.5060254 -1.5049830 -1.5031895 -1.5030032 -1.5026788 -1.5023970 -1.5022723 -1.5021535 -1.5014578 -1.5012914 -1.4996702 -1.4980376 -1.4977707 -1.4964086 -0.3118274 -0.1151544 -0.0927050 -0.0601106 0.1811033 0.2621599 0.3395131 0.3892938 0.4118607 0.4603704 0.4929250 0.4975405 0.5127773 0.5131958 0.5237404 0.5254423 0.5542594 0.5570776 0.6793324 0.7025279 0.8490509 0.8604537 0.9295783 0.9344124 0.9393309 0.9393428 1.0421946 1.1280474 1.2343095 1.2555432 1.3057188 1.3100968 1.3417134 1.3531495 1.3654079 1.3901146 1.4277980 1.4489988 1.4562465 1.4593891 1.4715846 1.5001215 1.5331897 1.5508428 1.6771776 1.7274663 1.7449197 1.7538652 1.7555767 1.8601796 1.8915930 1.9528110 1.9746951 1.9909896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10518 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141276 -6.5141104 -6.5140698 -6.5140681 -6.5119962 -6.5119854 -6.5116725 -6.5116687 -6.5045811 -6.5045787 -6.5045624 -6.5044673 -5.7619164 -5.7619110 -3.3038365 -3.3038287 -3.2772183 -3.2772126 -3.2565113 -3.2565106 -1.5157628 -1.5150596 -1.5095081 -1.5093258 -1.5092250 -1.5080335 -1.5060280 -1.5049863 -1.5031866 -1.5030023 -1.5026770 -1.5023989 -1.5022755 -1.5021538 -1.5014604 -1.5012948 -1.4996693 -1.4980374 -1.4977696 -1.4964083 -0.3117031 -0.1150517 -0.0925971 -0.0600101 0.1812372 0.2622646 0.3395454 0.3893315 0.4119608 0.4604108 0.4928824 0.4975551 0.5127642 0.5131530 0.5234707 0.5254372 0.5542497 0.5570402 0.6789533 0.7024619 0.8483806 0.8601332 0.9296442 0.9343861 0.9385392 0.9389256 1.0423111 1.1274810 1.2352029 1.2551081 1.3052893 1.3101076 1.3414829 1.3529009 1.3651164 1.3902071 1.4278481 1.4494131 1.4558103 1.4599836 1.4720968 1.5004269 1.5336736 1.5508209 1.6781025 1.7269157 1.7451893 1.7549741 1.7564787 1.8604583 1.8915015 1.9521141 1.9742925 1.9902733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10573 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141277 -6.5141106 -6.5140700 -6.5140683 -6.5119962 -6.5119854 -6.5116725 -6.5116687 -6.5045810 -6.5045787 -6.5045624 -6.5044674 -5.7619163 -5.7619110 -3.3038378 -3.3038300 -3.2772182 -3.2772124 -3.2565112 -3.2565105 -1.5157553 -1.5150528 -1.5095114 -1.5093160 -1.5092155 -1.5080372 -1.5060307 -1.5049896 -1.5031836 -1.5030014 -1.5026752 -1.5024007 -1.5022787 -1.5021542 -1.5014630 -1.5012982 -1.4996684 -1.4980373 -1.4977685 -1.4964080 -0.3115782 -0.1149484 -0.0924887 -0.0599090 0.1813719 0.2623698 0.3395778 0.3893694 0.4120613 0.4604513 0.4928393 0.4975698 0.5127512 0.5131099 0.5231984 0.5254319 0.5542400 0.5570023 0.6785732 0.7023983 0.8477089 0.8598079 0.9297006 0.9343602 0.9377452 0.9385250 1.0424281 1.1269118 1.2360963 1.2546725 1.3048605 1.3101143 1.3412409 1.3526516 1.3648222 1.3902999 1.4279028 1.4498202 1.4553792 1.4605886 1.4726100 1.5007475 1.5341613 1.5507988 1.6790301 1.7263578 1.7454477 1.7560842 1.7573788 1.8607385 1.8914210 1.9514158 1.9738933 1.9895586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10628 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141107 -6.5140701 -6.5140684 -6.5119962 -6.5119854 -6.5116725 -6.5116687 -6.5045809 -6.5045786 -6.5045624 -6.5044674 -5.7619162 -5.7619109 -3.3038391 -3.3038313 -3.2772180 -3.2772123 -3.2565111 -3.2565104 -1.5157479 -1.5150460 -1.5095147 -1.5093063 -1.5092060 -1.5080409 -1.5060333 -1.5049930 -1.5031807 -1.5030005 -1.5026734 -1.5024026 -1.5022819 -1.5021545 -1.5014657 -1.5013016 -1.4996676 -1.4980371 -1.4977674 -1.4964077 -0.3114526 -0.1148447 -0.0923797 -0.0598075 0.1815072 0.2624755 0.3396103 0.3894074 0.4121623 0.4604921 0.4927958 0.4975846 0.5127383 0.5130668 0.5229235 0.5254266 0.5542304 0.5569640 0.6781923 0.7023371 0.8470359 0.8594779 0.9297438 0.9343345 0.9369643 0.9381290 1.0425456 1.1263399 1.2369895 1.2542364 1.3044325 1.3101166 1.3409877 1.3524018 1.3645254 1.3903928 1.4279619 1.4502200 1.4549533 1.4612037 1.4731239 1.5010831 1.5346531 1.5507765 1.6799602 1.7257928 1.7456948 1.7571955 1.7582769 1.8610198 1.8913514 1.9507163 1.9734977 1.9888455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10683 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141279 -6.5141108 -6.5140703 -6.5140686 -6.5119962 -6.5119854 -6.5116725 -6.5116687 -6.5045809 -6.5045786 -6.5045623 -6.5044674 -5.7619161 -5.7619108 -3.3038404 -3.3038326 -3.2772179 -3.2772122 -3.2565110 -3.2565103 -1.5157403 -1.5150391 -1.5095180 -1.5092964 -1.5091964 -1.5080446 -1.5060360 -1.5049963 -1.5031777 -1.5029996 -1.5026717 -1.5024044 -1.5022852 -1.5021549 -1.5014683 -1.5013050 -1.4996667 -1.4980369 -1.4977663 -1.4964074 -0.3113264 -0.1147405 -0.0922701 -0.0597054 0.1816432 0.2625817 0.3396429 0.3894455 0.4122637 0.4605331 0.4927519 0.4975994 0.5127253 0.5130235 0.5226458 0.5254213 0.5542209 0.5569253 0.6778108 0.7022781 0.8463616 0.8591430 0.9297686 0.9343092 0.9362016 0.9377377 1.0426636 1.1257653 1.2378825 1.2537996 1.3040055 1.3101145 1.3407235 1.3521516 1.3642262 1.3904860 1.4280254 1.4506125 1.4545327 1.4618288 1.4736386 1.5014339 1.5351489 1.5507538 1.6808930 1.7252209 1.7459307 1.7583080 1.7591728 1.8613019 1.8912928 1.9500158 1.9731058 1.9881341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10738 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141280 -6.5141110 -6.5140705 -6.5140688 -6.5119961 -6.5119853 -6.5116724 -6.5116686 -6.5045808 -6.5045785 -6.5045623 -6.5044675 -5.7619161 -5.7619107 -3.3038417 -3.3038339 -3.2772178 -3.2772121 -3.2565109 -3.2565101 -1.5157328 -1.5150323 -1.5095212 -1.5092866 -1.5091868 -1.5080483 -1.5060387 -1.5049997 -1.5031747 -1.5029987 -1.5026700 -1.5024061 -1.5022884 -1.5021553 -1.5014710 -1.5013084 -1.4996658 -1.4980367 -1.4977652 -1.4964071 -0.3111995 -0.1146357 -0.0921600 -0.0596029 0.1817799 0.2626885 0.3396756 0.3894838 0.4123656 0.4605742 0.4927077 0.4976142 0.5127125 0.5129800 0.5223654 0.5254158 0.5542114 0.5568861 0.6774286 0.7022213 0.8456860 0.8588033 0.9297672 0.9342841 0.9354651 0.9373511 1.0427821 1.1251880 1.2387751 1.2533622 1.3035795 1.3101079 1.3404485 1.3519013 1.3639245 1.3905794 1.4280932 1.4509975 1.4541174 1.4624639 1.4741538 1.5017997 1.5356488 1.5507309 1.6818284 1.7246422 1.7461551 1.7594218 1.7600666 1.8615845 1.8912450 1.9493143 1.9727177 1.9874245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10793 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141281 -6.5141111 -6.5140707 -6.5140690 -6.5119961 -6.5119853 -6.5116724 -6.5116686 -6.5045807 -6.5045784 -6.5045623 -6.5044675 -5.7619160 -5.7619107 -3.3038430 -3.3038353 -3.2772177 -3.2772119 -3.2565108 -3.2565100 -1.5157252 -1.5150253 -1.5095245 -1.5092767 -1.5091771 -1.5080520 -1.5060414 -1.5050031 -1.5031717 -1.5029978 -1.5026683 -1.5024078 -1.5022916 -1.5021557 -1.5014736 -1.5013118 -1.4996649 -1.4980366 -1.4977641 -1.4964068 -0.3110720 -0.1145304 -0.0920493 -0.0594998 0.1819173 0.2627957 0.3397083 0.3895222 0.4124679 0.4606155 0.4926630 0.4976292 0.5126997 0.5129364 0.5220824 0.5254103 0.5542020 0.5568464 0.6770461 0.7021666 0.8450092 0.8584588 0.9297280 0.9342594 0.9347665 0.9369693 1.0429010 1.1246081 1.2396672 1.2529240 1.3031547 1.3100967 1.3401631 1.3516510 1.3636206 1.3906729 1.4281653 1.4513750 1.4537074 1.4631086 1.4746694 1.5021806 1.5361529 1.5507077 1.6827663 1.7240570 1.7463682 1.7605368 1.7609582 1.8618672 1.8912083 1.9486119 1.9723336 1.9867168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10848 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141282 -6.5141113 -6.5140708 -6.5140691 -6.5119961 -6.5119853 -6.5116724 -6.5116686 -6.5045807 -6.5045784 -6.5045623 -6.5044675 -5.7619159 -5.7619106 -3.3038443 -3.3038366 -3.2772175 -3.2772118 -3.2565107 -3.2565099 -1.5157176 -1.5150184 -1.5095279 -1.5092667 -1.5091674 -1.5080558 -1.5060440 -1.5050065 -1.5031687 -1.5029969 -1.5026667 -1.5024095 -1.5022949 -1.5021561 -1.5014763 -1.5013153 -1.4996639 -1.4980364 -1.4977629 -1.4964065 -0.3109439 -0.1144247 -0.0919381 -0.0593962 0.1820554 0.2629035 0.3397412 0.3895607 0.4125707 0.4606570 0.4926179 0.4976441 0.5126870 0.5128926 0.5217966 0.5254047 0.5541926 0.5568064 0.6766631 0.7021139 0.8443312 0.8581094 0.9296339 0.9341227 0.9342349 0.9365923 1.0430204 1.1240256 1.2405587 1.2524851 1.3027312 1.3100807 1.3398673 1.3514010 1.3633144 1.3907668 1.4282415 1.4517449 1.4533027 1.4637629 1.4751852 1.5025765 1.5366613 1.5506842 1.6837067 1.7234653 1.7465697 1.7616529 1.7618474 1.8621497 1.8911824 1.9479088 1.9719535 1.9860110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.10903 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141284 -6.5141114 -6.5140710 -6.5140693 -6.5119961 -6.5119853 -6.5116724 -6.5116686 -6.5045806 -6.5045783 -6.5045622 -6.5044676 -5.7619158 -5.7619105 -3.3038457 -3.3038379 -3.2772174 -3.2772117 -3.2565105 -3.2565098 -1.5157100 -1.5150114 -1.5095312 -1.5092567 -1.5091577 -1.5080596 -1.5060467 -1.5050099 -1.5031656 -1.5029960 -1.5026651 -1.5024111 -1.5022982 -1.5021565 -1.5014789 -1.5013188 -1.4996630 -1.4980362 -1.4977618 -1.4964062 -0.3108151 -0.1143184 -0.0918263 -0.0592921 0.1821942 0.2630118 0.3397741 0.3895993 0.4126739 0.4606987 0.4925724 0.4976591 0.5126744 0.5128487 0.5215081 0.5253991 0.5541833 0.5567658 0.6762800 0.7020631 0.8436519 0.8577552 0.9294624 0.9335562 0.9342106 0.9362201 1.0431403 1.1234404 1.2414495 1.2520453 1.3023090 1.3100600 1.3395614 1.3511514 1.3630061 1.3908608 1.4283218 1.4521072 1.4529033 1.4644265 1.4757012 1.5029874 1.5371741 1.5506605 1.6846496 1.7228674 1.7467598 1.7627343 1.7627702 1.8624316 1.8911674 1.9472052 1.9715777 1.9853071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.10958 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141285 -6.5141115 -6.5140712 -6.5140695 -6.5119961 -6.5119853 -6.5116723 -6.5116686 -6.5045805 -6.5045783 -6.5045622 -6.5044676 -5.7619158 -5.7619105 -3.3038470 -3.3038392 -3.2772173 -3.2772116 -3.2565104 -3.2565097 -1.5157023 -1.5150044 -1.5095345 -1.5092467 -1.5091479 -1.5080634 -1.5060495 -1.5050133 -1.5031626 -1.5029951 -1.5026636 -1.5024126 -1.5023014 -1.5021569 -1.5014816 -1.5013222 -1.4996621 -1.4980361 -1.4977607 -1.4964059 -0.3106856 -0.1142116 -0.0917139 -0.0591875 0.1823336 0.2631206 0.3398071 0.3896381 0.4127775 0.4607405 0.4925265 0.4976742 0.5126618 0.5128047 0.5212168 0.5253933 0.5541741 0.5567248 0.6758968 0.7020142 0.8429715 0.8573962 0.9291898 0.9330910 0.9341866 0.9358526 1.0432607 1.1228527 1.2423394 1.2516046 1.3018883 1.3100342 1.3392457 1.3509025 1.3626959 1.3909551 1.4284061 1.4524618 1.4525092 1.4650995 1.4762171 1.5034130 1.5376913 1.5506364 1.6855950 1.7222635 1.7469382 1.7636188 1.7638887 1.8627127 1.8911633 1.9465012 1.9712062 1.9846054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.11013 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141286 -6.5141117 -6.5140714 -6.5140697 -6.5119961 -6.5119853 -6.5116723 -6.5116685 -6.5045804 -6.5045782 -6.5045622 -6.5044676 -5.7619157 -5.7619104 -3.3038483 -3.3038406 -3.2772171 -3.2772114 -3.2565103 -3.2565096 -1.5156946 -1.5149974 -1.5095378 -1.5092366 -1.5091381 -1.5080672 -1.5060522 -1.5050167 -1.5031595 -1.5029942 -1.5026621 -1.5024141 -1.5023047 -1.5021573 -1.5014843 -1.5013257 -1.4996612 -1.4980359 -1.4977595 -1.4964056 -0.3105555 -0.1141043 -0.0916010 -0.0590823 0.1824738 0.2632299 0.3398402 0.3896770 0.4128816 0.4607825 0.4924802 0.4976893 0.5126493 0.5127605 0.5209228 0.5253875 0.5541649 0.5566834 0.6755135 0.7019669 0.8422900 0.8570323 0.9288007 0.9327421 0.9341628 0.9354900 1.0433816 1.1222625 1.2432283 1.2511630 1.3014691 1.3100034 1.3389204 1.3506544 1.3623837 1.3910496 1.4284942 1.4521205 1.4528087 1.4657815 1.4767329 1.5038535 1.5382130 1.5506120 1.6865429 1.7216536 1.7471050 1.7645007 1.7650084 1.8629926 1.8911699 1.9457969 1.9708391 1.9839057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.11068 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141287 -6.5141118 -6.5140715 -6.5140698 -6.5119961 -6.5119853 -6.5116723 -6.5116685 -6.5045804 -6.5045781 -6.5045621 -6.5044677 -5.7619156 -5.7619103 -3.3038497 -3.3038419 -3.2772170 -3.2772113 -3.2565102 -3.2565095 -1.5156869 -1.5149903 -1.5095412 -1.5092265 -1.5091282 -1.5080710 -1.5060549 -1.5050202 -1.5031564 -1.5029933 -1.5026607 -1.5024156 -1.5023080 -1.5021577 -1.5014869 -1.5013292 -1.4996603 -1.4980357 -1.4977584 -1.4964053 -0.3104248 -0.1139965 -0.0914876 -0.0589767 0.1826146 0.2633397 0.3398734 0.3897160 0.4129862 0.4608247 0.4924334 0.4977044 0.5126368 0.5127161 0.5206261 0.5253816 0.5541558 0.5566414 0.6751304 0.7019214 0.8416074 0.8566637 0.9282985 0.9325065 0.9341393 0.9351322 1.0435029 1.1216697 1.2441160 1.2507204 1.3010516 1.3099674 1.3385857 1.3504074 1.3620697 1.3911444 1.4285861 1.4517372 1.4531480 1.4664725 1.4772484 1.5043085 1.5387394 1.5505874 1.6874931 1.7210379 1.7472602 1.7653801 1.7661292 1.8632710 1.8911872 1.9450925 1.9704767 1.9832083 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.11123 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141288 -6.5141120 -6.5140717 -6.5140700 -6.5119960 -6.5119852 -6.5116723 -6.5116685 -6.5045803 -6.5045781 -6.5045621 -6.5044677 -5.7619155 -5.7619102 -3.3038510 -3.3038433 -3.2772169 -3.2772112 -3.2565101 -3.2565094 -1.5156791 -1.5149832 -1.5095446 -1.5092163 -1.5091183 -1.5080748 -1.5060576 -1.5050236 -1.5031533 -1.5029923 -1.5026593 -1.5024170 -1.5023113 -1.5021581 -1.5014896 -1.5013327 -1.4996593 -1.4980356 -1.4977572 -1.4964050 -0.3102934 -0.1138882 -0.0913735 -0.0588705 0.1827561 0.2634500 0.3399067 0.3897551 0.4130911 0.4608671 0.4923863 0.4977196 0.5126244 0.5126717 0.5203265 0.5253757 0.5541468 0.5565990 0.6747474 0.7018775 0.8409238 0.8562901 0.9277022 0.9323650 0.9341159 0.9347792 1.0436247 1.1210745 1.2450025 1.2502768 1.3006359 1.3099261 1.3382419 1.3501616 1.3617541 1.3912394 1.4286818 1.4513592 1.4534797 1.4671722 1.4777635 1.5047781 1.5392703 1.5505624 1.6884458 1.7204167 1.7474038 1.7662569 1.7672511 1.8635476 1.8912150 1.9443881 1.9701189 1.9825132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11178 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141289 -6.5141121 -6.5140719 -6.5140702 -6.5119960 -6.5119852 -6.5116722 -6.5116685 -6.5045802 -6.5045780 -6.5045621 -6.5044677 -5.7619154 -5.7619102 -3.3038524 -3.3038446 -3.2772168 -3.2772111 -3.2565100 -3.2565093 -1.5156713 -1.5149761 -1.5095479 -1.5092061 -1.5091083 -1.5080786 -1.5060604 -1.5050271 -1.5031502 -1.5029914 -1.5026580 -1.5024183 -1.5023146 -1.5021586 -1.5014923 -1.5013363 -1.4996584 -1.4980354 -1.4977560 -1.4964047 -0.3101613 -0.1137794 -0.0912590 -0.0587639 0.1828983 0.2635609 0.3399400 0.3897943 0.4131965 0.4609097 0.4923387 0.4977349 0.5126121 0.5126271 0.5200242 0.5253696 0.5541378 0.5565562 0.6743647 0.7018351 0.8402391 0.8559118 0.9270360 0.9322935 0.9340928 0.9344311 1.0437470 1.1204768 1.2458876 1.2498321 1.3002220 1.3098793 1.3378892 1.3499173 1.3614371 1.3913347 1.4287810 1.4509866 1.4538039 1.4678807 1.4782780 1.5052620 1.5398061 1.5505371 1.6894008 1.7197900 1.7475356 1.7671309 1.7683741 1.8638220 1.8912534 1.9436840 1.9697659 1.9818204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11233 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141291 -6.5141123 -6.5140721 -6.5140704 -6.5119960 -6.5119852 -6.5116722 -6.5116685 -6.5045801 -6.5045780 -6.5045621 -6.5044677 -5.7619154 -5.7619101 -3.3038537 -3.3038460 -3.2772166 -3.2772109 -3.2565098 -3.2565092 -1.5156635 -1.5149689 -1.5095513 -1.5091959 -1.5090983 -1.5080825 -1.5060631 -1.5050305 -1.5031470 -1.5029905 -1.5026567 -1.5024195 -1.5023180 -1.5021590 -1.5014950 -1.5013398 -1.4996574 -1.4980352 -1.4977549 -1.4964044 -0.3100286 -0.1136701 -0.0911439 -0.0586567 0.1830412 0.2636722 0.3399735 0.3898337 0.4133023 0.4609524 0.4922907 0.4977502 0.5125823 0.5125999 0.5197191 0.5253635 0.5541289 0.5565128 0.6739824 0.7017942 0.8395534 0.8555287 0.9263206 0.9322712 0.9340698 0.9340878 1.0438698 1.1198767 1.2467711 1.2493863 1.2998101 1.3098270 1.3375278 1.3496746 1.3611186 1.3914302 1.4288837 1.4506194 1.4541205 1.4685976 1.4787919 1.5057601 1.5403466 1.5505115 1.6903582 1.7191580 1.7476558 1.7680021 1.7694982 1.8640940 1.8913021 1.9429803 1.9694179 1.9811300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11289 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141124 -6.5140723 -6.5140705 -6.5119960 -6.5119852 -6.5116722 -6.5116684 -6.5045801 -6.5045779 -6.5045620 -6.5044678 -5.7619153 -5.7619100 -3.3038551 -3.3038474 -3.2772165 -3.2772108 -3.2565097 -3.2565090 -1.5156556 -1.5149618 -1.5095547 -1.5091856 -1.5090883 -1.5080864 -1.5060659 -1.5050340 -1.5031439 -1.5029896 -1.5026556 -1.5024207 -1.5023213 -1.5021594 -1.5014977 -1.5013434 -1.4996565 -1.4980350 -1.4977537 -1.4964041 -0.3098953 -0.1135603 -0.0910282 -0.0585490 0.1831847 0.2637841 0.3400070 0.3898731 0.4134086 0.4609954 0.4922423 0.4977655 0.5125374 0.5125877 0.5194113 0.5253573 0.5541200 0.5564689 0.6736005 0.7017548 0.8388667 0.8551408 0.9255712 0.9322830 0.9337493 0.9340470 1.0439930 1.1192742 1.2476528 1.2489392 1.2994002 1.3097691 1.3371580 1.3494338 1.3607989 1.3915260 1.4289899 1.4502575 1.4544298 1.4693229 1.4793049 1.5062722 1.5408920 1.5504857 1.6913179 1.7185208 1.7477643 1.7688704 1.7706235 1.8643631 1.8913610 1.9422772 1.9690749 1.9804422 1.9997183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11344 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141293 -6.5141126 -6.5140725 -6.5140707 -6.5119960 -6.5119852 -6.5116722 -6.5116684 -6.5045800 -6.5045778 -6.5045620 -6.5044678 -5.7619152 -5.7619099 -3.3038564 -3.3038488 -3.2772164 -3.2772107 -3.2565096 -3.2565089 -1.5156477 -1.5149546 -1.5095581 -1.5091753 -1.5090782 -1.5080902 -1.5060687 -1.5050375 -1.5031407 -1.5029886 -1.5026544 -1.5024218 -1.5023246 -1.5021599 -1.5015004 -1.5013469 -1.4996555 -1.4980349 -1.4977525 -1.4964038 -0.3097613 -0.1134500 -0.0909120 -0.0584408 0.1833290 0.2638964 0.3400405 0.3899127 0.4135153 0.4610385 0.4921934 0.4977809 0.5124924 0.5125756 0.5191006 0.5253510 0.5541112 0.5564246 0.6732192 0.7017167 0.8381791 0.8547481 0.9247980 0.9323187 0.9334157 0.9340243 1.0441167 1.1186694 1.2484910 1.2485326 1.2989924 1.3097054 1.3367799 1.3491950 1.3604782 1.3916220 1.4290993 1.4499010 1.4547317 1.4700565 1.4798171 1.5067981 1.5414423 1.5504594 1.6922798 1.7178786 1.7478611 1.7697358 1.7717498 1.8646292 1.8914300 1.9415750 1.9687371 1.9797570 1.9991513 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11399 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141294 -6.5141127 -6.5140726 -6.5140709 -6.5119960 -6.5119852 -6.5116721 -6.5116684 -6.5045799 -6.5045778 -6.5045620 -6.5044678 -5.7619151 -5.7619099 -3.3038578 -3.3038501 -3.2772162 -3.2772105 -3.2565095 -3.2565088 -1.5156398 -1.5149473 -1.5095615 -1.5091649 -1.5090681 -1.5080941 -1.5060714 -1.5050410 -1.5031375 -1.5029877 -1.5026534 -1.5024228 -1.5023280 -1.5021603 -1.5015031 -1.5013505 -1.4996546 -1.4980347 -1.4977513 -1.4964034 -0.3096267 -0.1133392 -0.0907952 -0.0583321 0.1834739 0.2640093 0.3400742 0.3899524 0.4136224 0.4610817 0.4921442 0.4977963 0.5124473 0.5125635 0.5187871 0.5253447 0.5541024 0.5563797 0.6728385 0.7016799 0.8374906 0.8543507 0.9240078 0.9323714 0.9330869 0.9340018 1.0442409 1.1180622 1.2480414 1.2494103 1.2985869 1.3096358 1.3363938 1.3489585 1.3601566 1.3917184 1.4292120 1.4495499 1.4550264 1.4707981 1.4803282 1.5073376 1.5419977 1.5504329 1.6932441 1.7172315 1.7479463 1.7705981 1.7728772 1.8648918 1.8915088 1.9408738 1.9684046 1.9790745 1.9985834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11454 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141295 -6.5141129 -6.5140728 -6.5140711 -6.5119959 -6.5119852 -6.5116721 -6.5116684 -6.5045799 -6.5045777 -6.5045619 -6.5044679 -5.7619150 -5.7619098 -3.3038592 -3.3038515 -3.2772161 -3.2772104 -3.2565094 -3.2565087 -1.5156319 -1.5149401 -1.5095650 -1.5091544 -1.5090579 -1.5080980 -1.5060742 -1.5050445 -1.5031343 -1.5029867 -1.5026524 -1.5024238 -1.5023314 -1.5021608 -1.5015058 -1.5013541 -1.4996536 -1.4980345 -1.4977501 -1.4964031 -0.3094914 -0.1132279 -0.0906779 -0.0582228 0.1836195 0.2641227 0.3401079 0.3899922 0.4137300 0.4611252 0.4920945 0.4978117 0.5124020 0.5125516 0.5184708 0.5253382 0.5540937 0.5563344 0.6724584 0.7016444 0.8368011 0.8539485 0.9232053 0.9324367 0.9327630 0.9339795 1.0443655 1.1174527 1.2475905 1.2502857 1.2981836 1.3095602 1.3360000 1.3487244 1.3598343 1.3918150 1.4293278 1.4492041 1.4553139 1.4715477 1.4808382 1.5078906 1.5425581 1.5504060 1.6942106 1.7165797 1.7480198 1.7714574 1.7740056 1.8651507 1.8915972 1.9401739 1.9680775 1.9783947 1.9980147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11509 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141296 -6.5141130 -6.5140730 -6.5140713 -6.5119959 -6.5119851 -6.5116721 -6.5116683 -6.5045798 -6.5045776 -6.5045619 -6.5044679 -5.7619150 -5.7619097 -3.3038606 -3.3038529 -3.2772160 -3.2772103 -3.2565093 -3.2565086 -1.5156239 -1.5149328 -1.5095684 -1.5091440 -1.5090477 -1.5081020 -1.5060770 -1.5050480 -1.5031311 -1.5029858 -1.5026515 -1.5024246 -1.5023347 -1.5021613 -1.5015085 -1.5013577 -1.4996526 -1.4980343 -1.4977489 -1.4964028 -0.3093555 -0.1131161 -0.0905600 -0.0581131 0.1837658 0.2642366 0.3401417 0.3900322 0.4138380 0.4611688 0.4920443 0.4978272 0.5123566 0.5125397 0.5181517 0.5253317 0.5540851 0.5562885 0.6720791 0.7016101 0.8361108 0.8535416 0.9223935 0.9324439 0.9325113 0.9339573 1.0444906 1.1168409 1.2471383 1.2511586 1.2977827 1.3094785 1.3355987 1.3484930 1.3595115 1.3919119 1.4294466 1.4488637 1.4555945 1.4723051 1.4813469 1.5084568 1.5431236 1.5503789 1.6951794 1.7159233 1.7480818 1.7723134 1.7751351 1.8654056 1.8916951 1.9394755 1.9677558 1.9777178 1.9974452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11564 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141298 -6.5141131 -6.5140732 -6.5140714 -6.5119959 -6.5119851 -6.5116721 -6.5116683 -6.5045797 -6.5045776 -6.5045619 -6.5044679 -5.7619149 -5.7619096 -3.3038620 -3.3038543 -3.2772158 -3.2772101 -3.2565091 -3.2565085 -1.5156159 -1.5149255 -1.5095718 -1.5091335 -1.5090375 -1.5081059 -1.5060798 -1.5050516 -1.5031279 -1.5029849 -1.5026507 -1.5024254 -1.5023381 -1.5021618 -1.5015112 -1.5013613 -1.4996517 -1.4980342 -1.4977477 -1.4964025 -0.3092189 -0.1130038 -0.0904415 -0.0580029 0.1839128 0.2643510 0.3401755 0.3900722 0.4139464 0.4612126 0.4919938 0.4978428 0.5123111 0.5125279 0.5178297 0.5253251 0.5540765 0.5562422 0.6717007 0.7015770 0.8354197 0.8531300 0.9215747 0.9321296 0.9325931 0.9339351 1.0446161 1.1162269 1.2466846 1.2520289 1.2973843 1.3093906 1.3351899 1.3482643 1.3591884 1.3920091 1.4295684 1.4485287 1.4558682 1.4730702 1.4818542 1.5090359 1.5436944 1.5503513 1.6961503 1.7152623 1.7481321 1.7731661 1.7762656 1.8656561 1.8918021 1.9387790 1.9674398 1.9770439 1.9968748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11619 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141299 -6.5141133 -6.5140734 -6.5140716 -6.5119959 -6.5119851 -6.5116720 -6.5116683 -6.5045796 -6.5045775 -6.5045619 -6.5044680 -5.7619148 -5.7619095 -3.3038634 -3.3038557 -3.2772157 -3.2772100 -3.2565090 -3.2565084 -1.5156079 -1.5149181 -1.5095753 -1.5091229 -1.5090272 -1.5081099 -1.5060826 -1.5050551 -1.5031246 -1.5029839 -1.5026500 -1.5024261 -1.5023415 -1.5021622 -1.5015140 -1.5013649 -1.4996507 -1.4980340 -1.4977465 -1.4964022 -0.3090817 -0.1128910 -0.0903225 -0.0578921 0.1840605 0.2644659 0.3402095 0.3901123 0.4140552 0.4612566 0.4919428 0.4978583 0.5122654 0.5125161 0.5175050 0.5253184 0.5540680 0.5561953 0.6713231 0.7015450 0.8347278 0.8527138 0.9207505 0.9318201 0.9326805 0.9339131 1.0447422 1.1156106 1.2462295 1.2528964 1.2969884 1.3092963 1.3347741 1.3480387 1.3588652 1.3921065 1.4296930 1.4481990 1.4561352 1.4738429 1.4823601 1.5096278 1.5442704 1.5503235 1.6971234 1.7145971 1.7481709 1.7740154 1.7773972 1.8659021 1.8919180 1.9380845 1.9671294 1.9763729 1.9963036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11674 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141300 -6.5141134 -6.5140736 -6.5140718 -6.5119959 -6.5119851 -6.5116720 -6.5116683 -6.5045796 -6.5045774 -6.5045618 -6.5044680 -5.7619147 -5.7619095 -3.3038648 -3.3038571 -3.2772156 -3.2772099 -3.2565089 -3.2565083 -1.5155999 -1.5149107 -1.5095788 -1.5091123 -1.5090169 -1.5081138 -1.5060854 -1.5050587 -1.5031214 -1.5029830 -1.5026494 -1.5024267 -1.5023449 -1.5021627 -1.5015167 -1.5013685 -1.4996497 -1.4980338 -1.4977453 -1.4964019 -0.3089439 -0.1127777 -0.0902030 -0.0577809 0.1842088 0.2645813 0.3402435 0.3901526 0.4141644 0.4613008 0.4918913 0.4978739 0.5122197 0.5125045 0.5171773 0.5253116 0.5540595 0.5561479 0.6709465 0.7015141 0.8340350 0.8522929 0.9199219 0.9315154 0.9327723 0.9338912 1.0448686 1.1149921 1.2457729 1.2537607 1.2965951 1.3091956 1.3343514 1.3478162 1.3585420 1.3922043 1.4298203 1.4478746 1.4563957 1.4746230 1.4828643 1.5102322 1.5448517 1.5502953 1.6980987 1.7139276 1.7481982 1.7748613 1.7785298 1.8661431 1.8920425 1.9373925 1.9668248 1.9757051 1.9957316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11729 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141301 -6.5141136 -6.5140737 -6.5140720 -6.5119959 -6.5119851 -6.5116720 -6.5116682 -6.5045795 -6.5045774 -6.5045618 -6.5044680 -5.7619146 -5.7619094 -3.3038662 -3.3038585 -3.2772154 -3.2772097 -3.2565088 -3.2565081 -1.5155918 -1.5149033 -1.5095822 -1.5091017 -1.5090065 -1.5081178 -1.5060883 -1.5050622 -1.5031181 -1.5029820 -1.5026488 -1.5024272 -1.5023483 -1.5021632 -1.5015194 -1.5013722 -1.4996487 -1.4980336 -1.4977441 -1.4964016 -0.3088054 -0.1126639 -0.0900829 -0.0576691 0.1843579 0.2646972 0.3402775 0.3901929 0.4142741 0.4613451 0.4918394 0.4978896 0.5121738 0.5124929 0.5168469 0.5253047 0.5540511 0.5561000 0.6705709 0.7014842 0.8333416 0.8518674 0.9190898 0.9312154 0.9328678 0.9338694 1.0449956 1.1143715 1.2453147 1.2546217 1.2962045 1.3090883 1.3339219 1.3475971 1.3582192 1.3923024 1.4299504 1.4475555 1.4566497 1.4754104 1.4833669 1.5108488 1.5454384 1.5502667 1.6990761 1.7132540 1.7482140 1.7757036 1.7796634 1.8663789 1.8921751 1.9367032 1.9665261 1.9750405 1.9951588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11784 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141302 -6.5141137 -6.5140739 -6.5140722 -6.5119958 -6.5119851 -6.5116720 -6.5116682 -6.5045794 -6.5045773 -6.5045618 -6.5044681 -5.7619146 -5.7619093 -3.3038676 -3.3038600 -3.2772153 -3.2772096 -3.2565086 -3.2565080 -1.5155837 -1.5148959 -1.5095857 -1.5090910 -1.5089961 -1.5081218 -1.5060911 -1.5050658 -1.5031148 -1.5029810 -1.5026484 -1.5024276 -1.5023517 -1.5021637 -1.5015221 -1.5013759 -1.4996477 -1.4980335 -1.4977428 -1.4964012 -0.3086662 -0.1125495 -0.0899622 -0.0575568 0.1845076 0.2648136 0.3403117 0.3902334 0.4143842 0.4613896 0.4917871 0.4979052 0.5121277 0.5124814 0.5165136 0.5252978 0.5540427 0.5560515 0.6701965 0.7014553 0.8326474 0.8514373 0.9182550 0.9309202 0.9329663 0.9338476 1.0451230 1.1137488 1.2448550 1.2554792 1.2958167 1.3089744 1.3334860 1.3473815 1.3578970 1.3924007 1.4300830 1.4472417 1.4568975 1.4762049 1.4838677 1.5114773 1.5460305 1.5502378 1.7000557 1.7125763 1.7482185 1.7765422 1.7807980 1.8666092 1.8923156 1.9360171 1.9662333 1.9743793 1.9945853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11839 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141304 -6.5141139 -6.5140741 -6.5140723 -6.5119958 -6.5119850 -6.5116719 -6.5116682 -6.5045793 -6.5045772 -6.5045617 -6.5044681 -5.7619145 -5.7619092 -3.3038690 -3.3038614 -3.2772152 -3.2772095 -3.2565085 -3.2565079 -1.5155755 -1.5148885 -1.5095892 -1.5090803 -1.5089856 -1.5081258 -1.5060939 -1.5050694 -1.5031115 -1.5029801 -1.5026480 -1.5024279 -1.5023552 -1.5021643 -1.5015249 -1.5013795 -1.4996467 -1.4980333 -1.4977416 -1.4964009 -0.3085264 -0.1124348 -0.0898410 -0.0574440 0.1846580 0.2649305 0.3403459 0.3902740 0.4144947 0.4614343 0.4917344 0.4979209 0.5120816 0.5124700 0.5161774 0.5252907 0.5540344 0.5560025 0.6698231 0.7014274 0.8319525 0.8510027 0.9174178 0.9306297 0.9330673 0.9338259 1.0452508 1.1131239 1.2443936 1.2563329 1.2954317 1.3088537 1.3330438 1.3471697 1.3575756 1.3924994 1.4302182 1.4469332 1.4571393 1.4770065 1.4843666 1.5121177 1.5466280 1.5502086 1.7010373 1.7118949 1.7482117 1.7773771 1.7819336 1.8668338 1.8924636 1.9353344 1.9659465 1.9737214 1.9940109 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11894 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141140 -6.5140743 -6.5140725 -6.5119958 -6.5119850 -6.5116719 -6.5116682 -6.5045792 -6.5045772 -6.5045617 -6.5044681 -5.7619144 -5.7619092 -3.3038704 -3.3038628 -3.2772150 -3.2772093 -3.2565084 -3.2565078 -1.5155674 -1.5148810 -1.5095927 -1.5090695 -1.5089751 -1.5081298 -1.5060968 -1.5050730 -1.5031082 -1.5029791 -1.5026477 -1.5024281 -1.5023586 -1.5021648 -1.5015276 -1.5013832 -1.4996457 -1.4980331 -1.4977404 -1.4964006 -0.3083860 -0.1123195 -0.0897193 -0.0573307 0.1848091 0.2650479 0.3403801 0.3903146 0.4146056 0.4614791 0.4916811 0.4979366 0.5120354 0.5124586 0.5158383 0.5252836 0.5540262 0.5559530 0.6694510 0.7014005 0.8312569 0.8505635 0.9165787 0.9303440 0.9331704 0.9338042 1.0453791 1.1124970 1.2439306 1.2571825 1.2950495 1.3087262 1.3325954 1.3469617 1.3572554 1.3925984 1.4303558 1.4466300 1.4573751 1.4778150 1.4848636 1.5127694 1.5472311 1.5501790 1.7020210 1.7112096 1.7481936 1.7782081 1.7830701 1.8670523 1.8926185 1.9346558 1.9656659 1.9730670 1.9934358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.11949 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141306 -6.5141142 -6.5140745 -6.5140727 -6.5119958 -6.5119850 -6.5116719 -6.5116682 -6.5045792 -6.5045771 -6.5045617 -6.5044682 -5.7619143 -5.7619091 -3.3038718 -3.3038642 -3.2772149 -3.2772092 -3.2565083 -3.2565077 -1.5155592 -1.5148735 -1.5095962 -1.5090587 -1.5089646 -1.5081339 -1.5060996 -1.5050766 -1.5031048 -1.5029782 -1.5026475 -1.5024282 -1.5023621 -1.5021653 -1.5015303 -1.5013869 -1.4996447 -1.4980329 -1.4977391 -1.4964003 -0.3082449 -0.1122037 -0.0895970 -0.0572169 0.1849608 0.2651658 0.3404144 0.3903554 0.4147169 0.4615242 0.4916275 0.4979524 0.5119890 0.5124473 0.5154964 0.5252764 0.5540180 0.5559029 0.6690801 0.7013744 0.8305607 0.8501199 0.9157379 0.9300629 0.9332754 0.9337826 1.0455079 1.1118680 1.2434659 1.2580278 1.2946704 1.3085918 1.3321412 1.3467577 1.3569364 1.3926977 1.4304958 1.4463320 1.4576052 1.4786302 1.4853585 1.5134324 1.5478397 1.5501490 1.7030067 1.7105207 1.7481644 1.7790351 1.7842076 1.8672645 1.8927798 1.9339815 1.9653914 1.9724162 1.9928600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12004 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141307 -6.5141143 -6.5140747 -6.5140729 -6.5119958 -6.5119850 -6.5116718 -6.5116681 -6.5045791 -6.5045770 -6.5045616 -6.5044682 -5.7619142 -5.7619090 -3.3038733 -3.3038657 -3.2772148 -3.2772091 -3.2565081 -3.2565076 -1.5155509 -1.5148659 -1.5095998 -1.5090479 -1.5089540 -1.5081379 -1.5061025 -1.5050802 -1.5031015 -1.5029772 -1.5026475 -1.5024282 -1.5023655 -1.5021658 -1.5015331 -1.5013906 -1.4996437 -1.4980328 -1.4977379 -1.4964000 -0.3081032 -0.1120874 -0.0894741 -0.0571026 0.1851133 0.2652842 0.3404488 0.3903963 0.4148287 0.4615693 0.4915734 0.4979682 0.5119425 0.5124361 0.5151516 0.5252691 0.5540099 0.5558522 0.6687105 0.7013492 0.8298639 0.8496718 0.9148959 0.9297865 0.9333819 0.9337610 1.0456371 1.1112370 1.2429994 1.2588686 1.2942942 1.3084503 1.3316812 1.3465579 1.3566192 1.3927973 1.4306380 1.4460393 1.4578298 1.4794522 1.4858512 1.5141063 1.5484540 1.5501187 1.7039944 1.7098283 1.7481240 1.7798581 1.7853461 1.8674701 1.8929471 1.9333121 1.9651231 1.9717692 1.9922834 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12059 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141145 -6.5140749 -6.5140731 -6.5119958 -6.5119850 -6.5116718 -6.5116681 -6.5045790 -6.5045770 -6.5045616 -6.5044682 -5.7619142 -5.7619089 -3.3038747 -3.3038671 -3.2772146 -3.2772089 -3.2565080 -3.2565074 -1.5155427 -1.5148584 -1.5096033 -1.5090370 -1.5089434 -1.5081420 -1.5061054 -1.5050838 -1.5030981 -1.5029762 -1.5026475 -1.5024281 -1.5023690 -1.5021664 -1.5015358 -1.5013943 -1.4996427 -1.4980326 -1.4977366 -1.4963996 -0.3079608 -0.1119706 -0.0893507 -0.0569878 0.1852664 0.2654031 0.3404832 0.3904373 0.4149408 0.4616147 0.4915188 0.4979840 0.5118959 0.5124250 0.5148040 0.5252617 0.5540018 0.5558010 0.6683422 0.7013248 0.8291664 0.8492194 0.9140526 0.9295147 0.9334898 0.9337394 1.0457668 1.1106040 1.2425312 1.2597044 1.2939211 1.3083018 1.3312158 1.3463624 1.3563039 1.3928973 1.4307825 1.4457517 1.4580491 1.4802806 1.4863418 1.5147909 1.5490738 1.5500880 1.7049842 1.7091324 1.7480727 1.7806769 1.7864856 1.8676689 1.8931197 1.9326483 1.9648611 1.9711259 1.9917062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12115 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141310 -6.5141146 -6.5140751 -6.5140733 -6.5119957 -6.5119850 -6.5116718 -6.5116681 -6.5045789 -6.5045769 -6.5045616 -6.5044683 -5.7619141 -5.7619088 -3.3038761 -3.3038686 -3.2772145 -3.2772088 -3.2565079 -3.2565073 -1.5155344 -1.5148508 -1.5096068 -1.5090260 -1.5089328 -1.5081460 -1.5061082 -1.5050875 -1.5030947 -1.5029752 -1.5026476 -1.5024279 -1.5023725 -1.5021670 -1.5015385 -1.5013981 -1.4996417 -1.4980324 -1.4977354 -1.4963993 -0.3078178 -0.1118533 -0.0892268 -0.0568725 0.1854202 0.2655225 0.3405177 0.3904783 0.4150534 0.4616603 0.4914638 0.4979998 0.5118492 0.5124140 0.5144535 0.5252542 0.5539937 0.5557493 0.6679754 0.7013013 0.8284684 0.8487626 0.9132084 0.9292474 0.9335989 0.9337179 1.0458969 1.1099691 1.2420612 1.2605351 1.2935512 1.3081461 1.3307449 1.3461713 1.3559908 1.3929975 1.4309291 1.4454693 1.4582631 1.4811155 1.4868300 1.5154859 1.5496994 1.5500569 1.7059759 1.7084332 1.7480105 1.7814914 1.7876259 1.8678606 1.8932969 1.9319905 1.9646054 1.9704865 1.9911282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12170 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141148 -6.5140753 -6.5140735 -6.5119957 -6.5119849 -6.5116718 -6.5116681 -6.5045789 -6.5045768 -6.5045615 -6.5044683 -5.7619140 -5.7619088 -3.3038776 -3.3038700 -3.2772143 -3.2772086 -3.2565078 -3.2565072 -1.5155261 -1.5148432 -1.5096104 -1.5090151 -1.5089221 -1.5081501 -1.5061111 -1.5050911 -1.5030913 -1.5029743 -1.5026479 -1.5024275 -1.5023759 -1.5021675 -1.5015413 -1.5014018 -1.4996406 -1.4980322 -1.4977341 -1.4963990 -0.3076741 -0.1117356 -0.0891023 -0.0567567 0.1855747 0.2656424 0.3405523 0.3905195 0.4151663 0.4617060 0.4914083 0.4980157 0.5118024 0.5124030 0.5141001 0.5252466 0.5539858 0.5556970 0.6676100 0.7012785 0.8277699 0.8483015 0.9123634 0.9289848 0.9336963 0.9337091 1.0460274 1.1093322 1.2415894 1.2613603 1.2931844 1.3079831 1.3302689 1.3459849 1.3556804 1.3930981 1.4310778 1.4451921 1.4584722 1.4819568 1.4873159 1.5161910 1.5500254 1.5503307 1.7069696 1.7077307 1.7479375 1.7823015 1.7887672 1.8680450 1.8934782 1.9313394 1.9643560 1.9698512 1.9905495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12225 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141312 -6.5141149 -6.5140754 -6.5140736 -6.5119957 -6.5119849 -6.5116717 -6.5116680 -6.5045788 -6.5045768 -6.5045615 -6.5044683 -5.7619139 -5.7619087 -3.3038790 -3.3038715 -3.2772142 -3.2772085 -3.2565076 -3.2565071 -1.5155178 -1.5148355 -1.5096139 -1.5090041 -1.5089114 -1.5081542 -1.5061140 -1.5050948 -1.5030879 -1.5029733 -1.5026482 -1.5024271 -1.5023794 -1.5021681 -1.5015440 -1.5014056 -1.4996396 -1.4980321 -1.4977328 -1.4963987 -0.3075298 -0.1116173 -0.0889772 -0.0566403 0.1857298 0.2657628 0.3405869 0.3905608 0.4152797 0.4617519 0.4913524 0.4980315 0.5117555 0.5123921 0.5137438 0.5252389 0.5539778 0.5556441 0.6672461 0.7012565 0.8270708 0.8478361 0.9115176 0.9287267 0.9336747 0.9338203 1.0461584 1.1086934 1.2411158 1.2621797 1.2928209 1.3078129 1.3297879 1.3458031 1.3553730 1.3931990 1.4312285 1.4449200 1.4586765 1.4828042 1.4877993 1.5169059 1.5499936 1.5509677 1.7070251 1.7079652 1.7478539 1.7831071 1.7899095 1.8682218 1.8936625 1.9306958 1.9641131 1.9692200 1.9899701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12280 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141314 -6.5141151 -6.5140756 -6.5140738 -6.5119957 -6.5119849 -6.5116717 -6.5116680 -6.5045787 -6.5045767 -6.5045615 -6.5044684 -5.7619138 -5.7619086 -3.3038805 -3.3038730 -3.2772141 -3.2772084 -3.2565075 -3.2565070 -1.5155094 -1.5148279 -1.5096175 -1.5089930 -1.5089006 -1.5081583 -1.5061169 -1.5050984 -1.5030845 -1.5029723 -1.5026486 -1.5024265 -1.5023829 -1.5021687 -1.5015468 -1.5014093 -1.4996386 -1.4980319 -1.4977316 -1.4963983 -0.3073849 -0.1114986 -0.0888516 -0.0565235 0.1858857 0.2658836 0.3406215 0.3906021 0.4153934 0.4617979 0.4912960 0.4980474 0.5117085 0.5123813 0.5133846 0.5252311 0.5539700 0.5555906 0.6668837 0.7012352 0.8263712 0.8473665 0.9106712 0.9284731 0.9336531 0.9339324 1.0462899 1.1080528 1.2406403 1.2629929 1.2924607 1.3076354 1.3293020 1.3456262 1.3550688 1.3933003 1.4313812 1.4446530 1.4588761 1.4836576 1.4882801 1.5176305 1.5499613 1.5516105 1.7063165 1.7089627 1.7477596 1.7839081 1.7910526 1.8683908 1.8938493 1.9300604 1.9638765 1.9685930 1.9893901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12335 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141153 -6.5140758 -6.5140740 -6.5119957 -6.5119849 -6.5116717 -6.5116680 -6.5045786 -6.5045766 -6.5045614 -6.5044684 -5.7619137 -5.7619085 -3.3038820 -3.3038744 -3.2772139 -3.2772082 -3.2565074 -3.2565068 -1.5155010 -1.5148202 -1.5096211 -1.5089819 -1.5088898 -1.5081625 -1.5061198 -1.5051021 -1.5030810 -1.5029713 -1.5026492 -1.5024259 -1.5023864 -1.5021693 -1.5015495 -1.5014131 -1.4996375 -1.4980317 -1.4977303 -1.4963980 -0.3072393 -0.1113793 -0.0887255 -0.0564061 0.1860422 0.2660050 0.3406562 0.3906436 0.4155076 0.4618441 0.4912392 0.4980634 0.5116613 0.5123706 0.5130225 0.5252232 0.5539622 0.5555365 0.6665229 0.7012146 0.8256712 0.8468927 0.9098243 0.9282239 0.9336314 0.9340452 1.0464218 1.1074103 1.2401629 1.2637996 1.2921038 1.3074504 1.3288115 1.3454543 1.3547684 1.3934019 1.4315357 1.4443910 1.4590713 1.4845171 1.4887584 1.5183644 1.5499287 1.5522590 1.7056049 1.7099621 1.7476549 1.7847044 1.7921966 1.8685517 1.8940374 1.9294341 1.9636464 1.9679704 1.9888094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12390 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141154 -6.5140760 -6.5140742 -6.5119956 -6.5119849 -6.5116716 -6.5116680 -6.5045785 -6.5045766 -6.5045614 -6.5044684 -5.7619136 -5.7619084 -3.3038834 -3.3038759 -3.2772138 -3.2772081 -3.2565073 -3.2565067 -1.5154926 -1.5148125 -1.5096247 -1.5089708 -1.5088789 -1.5081666 -1.5061227 -1.5051058 -1.5030775 -1.5029703 -1.5026498 -1.5024251 -1.5023899 -1.5021699 -1.5015523 -1.5014169 -1.4996365 -1.4980315 -1.4977290 -1.4963977 -0.3070930 -0.1112596 -0.0885987 -0.0562883 0.1861994 0.2661269 0.3406909 0.3906851 0.4156222 0.4618905 0.4911819 0.4980793 0.5116141 0.5123600 0.5126576 0.5252153 0.5539544 0.5554819 0.6661638 0.7011946 0.8249707 0.8464148 0.9089769 0.9279792 0.9336097 0.9341588 1.0465541 1.1067660 1.2396835 1.2645994 1.2917503 1.3072581 1.3283165 1.3452873 1.3544720 1.3935038 1.4316921 1.4441341 1.4592622 1.4853824 1.4892341 1.5191074 1.5498956 1.5529135 1.7048904 1.7109634 1.7475398 1.7854958 1.7933415 1.8687045 1.8942258 1.9288178 1.9634226 1.9673522 1.9882281 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12445 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141317 -6.5141156 -6.5140762 -6.5140744 -6.5119956 -6.5119849 -6.5116716 -6.5116679 -6.5045785 -6.5045765 -6.5045614 -6.5044685 -5.7619136 -5.7619084 -3.3038849 -3.3038774 -3.2772136 -3.2772080 -3.2565071 -3.2565066 -1.5154842 -1.5148047 -1.5096283 -1.5089596 -1.5088680 -1.5081708 -1.5061256 -1.5051095 -1.5030741 -1.5029694 -1.5026505 -1.5024243 -1.5023935 -1.5021705 -1.5015550 -1.5014207 -1.4996354 -1.4980314 -1.4977277 -1.4963974 -0.3069462 -0.1111394 -0.0884715 -0.0561699 0.1863573 0.2662493 0.3407257 0.3907268 0.4157371 0.4619371 0.4911241 0.4980952 0.5115668 0.5122898 0.5123494 0.5252072 0.5539467 0.5554266 0.6658062 0.7011754 0.8242698 0.8459328 0.9081292 0.9277388 0.9335880 0.9342730 1.0466869 1.1061199 1.2392022 1.2653919 1.2914003 1.3070582 1.3278171 1.3451255 1.3541801 1.3936061 1.4318502 1.4438822 1.4594490 1.4862534 1.4897071 1.5198592 1.5498622 1.5535737 1.7041732 1.7119666 1.7474146 1.7862822 1.7944873 1.8688488 1.8944136 1.9282126 1.9632052 1.9667386 1.9876461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12500 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141319 -6.5141157 -6.5140764 -6.5140746 -6.5119956 -6.5119848 -6.5116716 -6.5116679 -6.5045784 -6.5045764 -6.5045613 -6.5044685 -5.7619135 -5.7619083 -3.3038864 -3.3038789 -3.2772135 -3.2772078 -3.2565070 -3.2565065 -1.5154757 -1.5147969 -1.5096319 -1.5089484 -1.5088571 -1.5081749 -1.5061285 -1.5051132 -1.5030706 -1.5029684 -1.5026514 -1.5024233 -1.5023970 -1.5021711 -1.5015578 -1.5014245 -1.4996344 -1.4980312 -1.4977264 -1.4963970 -0.3067986 -0.1110187 -0.0883437 -0.0560511 0.1865159 0.2663721 0.3407606 0.3907685 0.4158525 0.4619838 0.4910658 0.4981112 0.5115194 0.5119190 0.5123390 0.5251990 0.5539390 0.5553708 0.6654504 0.7011567 0.8235685 0.8454468 0.9072812 0.9275028 0.9335661 0.9343879 1.0468201 1.1054720 1.2387190 1.2661768 1.2910537 1.3068509 1.3273136 1.3449690 1.3538932 1.3937087 1.4320101 1.4436353 1.4596318 1.4871301 1.4901773 1.5206195 1.5498283 1.5542398 1.7034533 1.7129715 1.7472792 1.7870635 1.7956340 1.8689844 1.8945994 1.9276196 1.9629942 1.9661297 1.9870635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12555 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141320 -6.5141159 -6.5140766 -6.5140748 -6.5119956 -6.5119848 -6.5116716 -6.5116679 -6.5045783 -6.5045764 -6.5045613 -6.5044685 -5.7619134 -5.7619082 -3.3038879 -3.3038804 -3.2772134 -3.2772077 -3.2565069 -3.2565063 -1.5154672 -1.5147891 -1.5096355 -1.5089371 -1.5088462 -1.5081791 -1.5061315 -1.5051169 -1.5030671 -1.5029674 -1.5026523 -1.5024222 -1.5024005 -1.5021717 -1.5015605 -1.5014283 -1.4996333 -1.4980310 -1.4977251 -1.4963967 -0.3066505 -0.1108975 -0.0882153 -0.0559317 0.1866751 0.2664955 0.3407955 0.3908103 0.4159682 0.4620307 0.4910071 0.4981272 0.5114719 0.5115454 0.5123286 0.5251908 0.5539314 0.5553144 0.6650963 0.7011387 0.8228669 0.8449568 0.9064329 0.9272711 0.9335442 0.9345033 1.0469538 1.1048224 1.2382338 1.2669535 1.2907106 1.3066361 1.3268060 1.3448177 1.3536116 1.3938116 1.4321717 1.4433933 1.4598109 1.4880123 1.4906447 1.5213882 1.5497941 1.5549119 1.7027308 1.7139783 1.7471339 1.7878396 1.7967816 1.8691112 1.8947819 1.9270399 1.9627895 1.9655257 1.9864803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12610 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141160 -6.5140768 -6.5140750 -6.5119956 -6.5119848 -6.5116715 -6.5116678 -6.5045782 -6.5045763 -6.5045613 -6.5044686 -5.7619133 -5.7619081 -3.3038894 -3.3038819 -3.2772132 -3.2772075 -3.2565067 -3.2565062 -1.5154587 -1.5147813 -1.5096391 -1.5089258 -1.5088352 -1.5081833 -1.5061344 -1.5051206 -1.5030635 -1.5029664 -1.5026533 -1.5024210 -1.5024041 -1.5021724 -1.5015633 -1.5014321 -1.4996323 -1.4980308 -1.4977238 -1.4963964 -0.3065016 -0.1107758 -0.0880864 -0.0558118 0.1868350 0.2666193 0.3408304 0.3908522 0.4160844 0.4620778 0.4909479 0.4981431 0.5111689 0.5114243 0.5123183 0.5251824 0.5539238 0.5552573 0.6647440 0.7011213 0.8221649 0.8444629 0.9055843 0.9270437 0.9335223 0.9346192 1.0470878 1.1041711 1.2377466 1.2677217 1.2903710 1.3064138 1.3262945 1.3446717 1.3533358 1.3939150 1.4323349 1.4431562 1.4599865 1.4888999 1.4911092 1.5221649 1.5497594 1.5555898 1.7020058 1.7149868 1.7469788 1.7886103 1.7979300 1.8692290 1.8949598 1.9264750 1.9625911 1.9649265 1.9858965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12665 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141322 -6.5141162 -6.5140770 -6.5140752 -6.5119955 -6.5119848 -6.5116715 -6.5116678 -6.5045781 -6.5045762 -6.5045612 -6.5044686 -5.7619132 -5.7619080 -3.3038909 -3.3038834 -3.2772131 -3.2772074 -3.2565066 -3.2565061 -1.5154502 -1.5147735 -1.5096428 -1.5089145 -1.5088241 -1.5081875 -1.5061374 -1.5051244 -1.5030600 -1.5029654 -1.5026545 -1.5024198 -1.5024076 -1.5021730 -1.5015660 -1.5014360 -1.4996312 -1.4980307 -1.4977225 -1.4963960 -0.3063522 -0.1106537 -0.0879570 -0.0556914 0.1869956 0.2667436 0.3408654 0.3908942 0.4162009 0.4621250 0.4908883 0.4981591 0.5107895 0.5113766 0.5123080 0.5251739 0.5539163 0.5551996 0.6643934 0.7011044 0.8214625 0.8439651 0.9047356 0.9268204 0.9335002 0.9347357 1.0472224 1.1035182 1.2372574 1.2684809 1.2900351 1.3061840 1.3257793 1.3445312 1.3530663 1.3940186 1.4324997 1.4429240 1.4601586 1.4897929 1.4915709 1.5229495 1.5497243 1.5562736 1.7012784 1.7159971 1.7468140 1.7893755 1.7990792 1.8693376 1.8951315 1.9259262 1.9623990 1.9643325 1.9853121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12720 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141163 -6.5140748 -6.5140706 -6.5119932 -6.5119823 -6.5116710 -6.5116674 -6.5045780 -6.5045760 -6.5045573 -6.5044657 -5.7619131 -5.7619078 -3.3038921 -3.3038836 -3.2772116 -3.2772072 -3.2565063 -3.2565053 -1.5154409 -1.5147618 -1.5096220 -1.5089029 -1.5088014 -1.5081373 -1.5061281 -1.5051252 -1.5030536 -1.5029628 -1.5026069 -1.5024107 -1.5023976 -1.5021671 -1.5015682 -1.5013513 -1.4996292 -1.4980282 -1.4977211 -1.4963060 -0.3062020 -0.1105309 -0.0878267 -0.0555701 0.1871578 0.2668686 0.3409022 0.3909363 0.4163178 0.4621756 0.4908309 0.4981867 0.5104074 0.5113350 0.5123095 0.5251770 0.5539096 0.5551413 0.6640448 0.7010882 0.8207605 0.8434636 0.9038882 0.9266032 0.9334871 0.9348536 1.0473578 1.1028650 1.2367824 1.2692349 1.2897030 1.3059540 1.3252622 1.3444062 1.3528058 1.3941249 1.4326661 1.4427054 1.4603325 1.4907074 1.4920296 1.5237434 1.5496988 1.5569666 1.7005845 1.7170175 1.7466419 1.7901447 1.8002465 1.8694684 1.8954002 1.9254048 1.9622163 1.9637609 1.9847273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12775 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141322 -6.5141165 -6.5140750 -6.5140708 -6.5119932 -6.5119823 -6.5116710 -6.5116674 -6.5045780 -6.5045759 -6.5045573 -6.5044657 -5.7619130 -5.7619077 -3.3038936 -3.3038851 -3.2772115 -3.2772071 -3.2565062 -3.2565052 -1.5154323 -1.5147539 -1.5096256 -1.5088915 -1.5087903 -1.5081415 -1.5061311 -1.5051289 -1.5030501 -1.5029618 -1.5026073 -1.5024143 -1.5023971 -1.5021678 -1.5015710 -1.5013553 -1.4996282 -1.4980281 -1.4977198 -1.4963059 -0.3060513 -0.1104078 -0.0876962 -0.0554488 0.1873197 0.2669939 0.3409373 0.3909785 0.4164351 0.4622232 0.4907703 0.4982026 0.5100223 0.5112871 0.5122994 0.5251683 0.5539021 0.5550824 0.6636979 0.7010725 0.8200576 0.8429583 0.9030392 0.9263883 0.9334647 0.9349709 1.0474932 1.1022088 1.2362891 1.2699748 1.2893742 1.3057094 1.3247398 1.3442765 1.3525504 1.3942293 1.4328339 1.4424827 1.4604982 1.4916107 1.4924853 1.5245428 1.5496628 1.5576622 1.6998524 1.7180313 1.7464581 1.7908986 1.8013976 1.8695579 1.8955555 1.9248919 1.9620366 1.9631773 1.9841418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12830 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141323 -6.5141166 -6.5140752 -6.5140710 -6.5119931 -6.5119823 -6.5116709 -6.5116673 -6.5045779 -6.5045758 -6.5045573 -6.5044657 -5.7619129 -5.7619076 -3.3038951 -3.3038866 -3.2772113 -3.2772070 -3.2565060 -3.2565051 -1.5154237 -1.5147460 -1.5096293 -1.5088800 -1.5087791 -1.5081458 -1.5061340 -1.5051327 -1.5030465 -1.5029608 -1.5026077 -1.5024178 -1.5023966 -1.5021684 -1.5015737 -1.5013593 -1.4996271 -1.4980279 -1.4977185 -1.4963059 -0.3058999 -0.1102841 -0.0875651 -0.0553269 0.1874823 0.2671197 0.3409724 0.3910207 0.4165528 0.4622709 0.4907092 0.4982186 0.5096342 0.5112392 0.5122894 0.5251595 0.5538948 0.5550228 0.6633529 0.7010572 0.8193545 0.8424492 0.9021903 0.9261774 0.9334422 0.9350886 1.0476290 1.1015510 1.2357939 1.2707043 1.2890491 1.3054574 1.3242141 1.3441523 1.3523029 1.3943340 1.4330031 1.4422648 1.4606610 1.4925191 1.4929380 1.5253494 1.5496263 1.5583638 1.6991182 1.7190468 1.7462650 1.7916466 1.8025494 1.8696377 1.8956994 1.9244002 1.9618629 1.9625991 1.9835557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12885 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141324 -6.5141168 -6.5140754 -6.5140712 -6.5119931 -6.5119823 -6.5116709 -6.5116673 -6.5045778 -6.5045757 -6.5045572 -6.5044658 -5.7619128 -5.7619076 -3.3038966 -3.3038882 -3.2772112 -3.2772068 -3.2565059 -3.2565049 -1.5154150 -1.5147381 -1.5096330 -1.5088685 -1.5087679 -1.5081501 -1.5061370 -1.5051365 -1.5030429 -1.5029598 -1.5026083 -1.5024214 -1.5023959 -1.5021691 -1.5015765 -1.5013634 -1.4996260 -1.4980277 -1.4977172 -1.4963058 -0.3057479 -0.1101600 -0.0874334 -0.0552045 0.1876456 0.2672460 0.3410075 0.3910630 0.4166708 0.4623188 0.4906477 0.4982346 0.5092432 0.5111911 0.5122795 0.5251505 0.5538874 0.5549626 0.6630098 0.7010425 0.8186511 0.8419365 0.9013412 0.9259706 0.9334196 0.9352067 1.0477652 1.1008917 1.2352966 1.2714227 1.2887277 1.3051979 1.3236853 1.3440337 1.3520637 1.3944391 1.4331738 1.4420517 1.4608209 1.4933877 1.4934324 1.5261628 1.5495894 1.5590712 1.6983818 1.7200639 1.7460628 1.7923886 1.8037020 1.8697077 1.8958297 1.9239315 1.9616950 1.9620265 1.9829691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12941 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141326 -6.5141170 -6.5140756 -6.5140714 -6.5119931 -6.5119823 -6.5116709 -6.5116673 -6.5045777 -6.5045757 -6.5045572 -6.5044658 -5.7619127 -5.7619075 -3.3038981 -3.3038897 -3.2772111 -3.2772067 -3.2565058 -3.2565048 -1.5154063 -1.5147301 -1.5096366 -1.5088570 -1.5087567 -1.5081544 -1.5061401 -1.5051402 -1.5030392 -1.5029588 -1.5026091 -1.5024250 -1.5023951 -1.5021698 -1.5015792 -1.5013674 -1.4996249 -1.4980276 -1.4977158 -1.4963058 -0.3055952 -0.1100354 -0.0873012 -0.0550816 0.1878096 0.2673727 0.3410426 0.3911054 0.4167893 0.4623669 0.4905856 0.4982506 0.5088494 0.5111430 0.5122696 0.5251415 0.5538802 0.5549018 0.6626687 0.7010283 0.8179475 0.8414203 0.9004922 0.9257677 0.9333968 0.9353252 1.0479019 1.1002309 1.2347972 1.2721297 1.2884101 1.3049310 1.3231533 1.3439207 1.3518336 1.3945446 1.4333458 1.4418432 1.4609782 1.4938344 1.4943506 1.5269829 1.5495520 1.5597846 1.6976434 1.7210828 1.7458517 1.7931244 1.8048555 1.8697679 1.8959444 1.9234879 1.9614596 1.9615329 1.9823820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.12996 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141327 -6.5141171 -6.5140758 -6.5140716 -6.5119931 -6.5119823 -6.5116708 -6.5116672 -6.5045776 -6.5045756 -6.5045572 -6.5044659 -5.7619127 -5.7619074 -3.3038997 -3.3038912 -3.2772109 -3.2772065 -3.2565056 -3.2565047 -1.5153976 -1.5147222 -1.5096403 -1.5088454 -1.5087454 -1.5081588 -1.5061431 -1.5051440 -1.5030356 -1.5029579 -1.5026099 -1.5024286 -1.5023941 -1.5021705 -1.5015820 -1.5013715 -1.4996239 -1.4980274 -1.4977145 -1.4963057 -0.3054419 -0.1099104 -0.0871685 -0.0549582 0.1879743 0.2675000 0.3410778 0.3911479 0.4169081 0.4624151 0.4905231 0.4982666 0.5084527 0.5110948 0.5122599 0.5251324 0.5538729 0.5548403 0.6623295 0.7010146 0.8172437 0.8409005 0.8996432 0.9255688 0.9333739 0.9354440 1.0480390 1.0995685 1.2342958 1.2728246 1.2880961 1.3046568 1.3226184 1.3438132 1.3516130 1.3946504 1.4335191 1.4416393 1.4611329 1.4942779 1.4952734 1.5278095 1.5495142 1.5605039 1.6969030 1.7221033 1.7456319 1.7938538 1.8060097 1.8698180 1.8960414 1.9230713 1.9608986 1.9613764 1.9817944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.13051 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141328 -6.5141173 -6.5140760 -6.5140718 -6.5119931 -6.5119823 -6.5116708 -6.5116672 -6.5045775 -6.5045755 -6.5045571 -6.5044659 -5.7619126 -5.7619073 -3.3039012 -3.3038928 -3.2772108 -3.2772064 -3.2565055 -3.2565046 -1.5153889 -1.5147142 -1.5096440 -1.5088338 -1.5087341 -1.5081631 -1.5061461 -1.5051478 -1.5030320 -1.5029569 -1.5026108 -1.5024322 -1.5023931 -1.5021713 -1.5015847 -1.5013756 -1.4996228 -1.4980272 -1.4977131 -1.4963056 -0.3052879 -0.1097848 -0.0870352 -0.0548343 0.1881396 0.2676277 0.3411131 0.3911905 0.4170273 0.4624635 0.4904601 0.4982826 0.5080531 0.5110465 0.5122502 0.5251232 0.5538657 0.5547782 0.6619923 0.7010013 0.8165397 0.8403772 0.8987943 0.9253737 0.9333508 0.9355631 1.0481765 1.0989047 1.2337924 1.2735069 1.2877859 1.3043754 1.3220807 1.3437113 1.3514025 1.3947566 1.4336938 1.4414401 1.4612852 1.4947183 1.4962010 1.5286423 1.5494759 1.5612290 1.6961607 1.7231254 1.7454034 1.7945766 1.8071648 1.8698580 1.8961183 1.9226840 1.9603436 1.9612253 1.9812063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.13106 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141330 -6.5141174 -6.5140762 -6.5140720 -6.5119931 -6.5119822 -6.5116708 -6.5116672 -6.5045775 -6.5045754 -6.5045571 -6.5044659 -5.7619125 -5.7619072 -3.3039027 -3.3038943 -3.2772106 -3.2772062 -3.2565054 -3.2565044 -1.5153802 -1.5147061 -1.5096477 -1.5088221 -1.5087228 -1.5081675 -1.5061491 -1.5051516 -1.5030283 -1.5029559 -1.5026119 -1.5024358 -1.5023919 -1.5021720 -1.5015875 -1.5013796 -1.4996217 -1.4980271 -1.4977118 -1.4963056 -0.3051333 -0.1096588 -0.0869014 -0.0547099 0.1883056 0.2677559 0.3411483 0.3912331 0.4171468 0.4625121 0.4903966 0.4982986 0.5076507 0.5109982 0.5122406 0.5251138 0.5538586 0.5547153 0.6616572 0.7009884 0.8158357 0.8398505 0.8979454 0.9251825 0.9333275 0.9356825 1.0483144 1.0982394 1.2332869 1.2741760 1.2874794 1.3040867 1.3215402 1.3436150 1.3512028 1.3948632 1.4338697 1.4412454 1.4614353 1.4951556 1.4971331 1.5294812 1.5494371 1.5619601 1.6954166 1.7241491 1.7451664 1.7952929 1.8083206 1.8698877 1.8961730 1.9223279 1.9597948 1.9610796 1.9806177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13161 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141331 -6.5141176 -6.5140764 -6.5140722 -6.5119931 -6.5119822 -6.5116707 -6.5116672 -6.5045774 -6.5045754 -6.5045571 -6.5044660 -5.7619124 -5.7619071 -3.3039043 -3.3038958 -3.2772105 -3.2772061 -3.2565052 -3.2565043 -1.5153714 -1.5146981 -1.5096514 -1.5088104 -1.5087114 -1.5081718 -1.5061521 -1.5051555 -1.5030246 -1.5029549 -1.5026130 -1.5024394 -1.5023906 -1.5021727 -1.5015902 -1.5013837 -1.4996206 -1.4980269 -1.4977104 -1.4963055 -0.3049780 -0.1095323 -0.0867670 -0.0545850 0.1884723 0.2678846 0.3411836 0.3912758 0.4172668 0.4625608 0.4903326 0.4983146 0.5072453 0.5109498 0.5122311 0.5251044 0.5538515 0.5546519 0.6613240 0.7009760 0.8151315 0.8393205 0.8970966 0.9249951 0.9333040 0.9358022 1.0484527 1.0975728 1.2327794 1.2748312 1.2871768 1.3037909 1.3209971 1.3435243 1.3510145 1.3949701 1.4340469 1.4410553 1.4615832 1.4955897 1.4980696 1.5303259 1.5493979 1.5626970 1.6946706 1.7251744 1.7449212 1.7960023 1.8094771 1.8699072 1.8962033 1.9220053 1.9592523 1.9609390 1.9800287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13216 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141332 -6.5141178 -6.5140766 -6.5140724 -6.5119930 -6.5119822 -6.5116707 -6.5116671 -6.5045773 -6.5045753 -6.5045571 -6.5044660 -5.7619123 -5.7619071 -3.3039058 -3.3038974 -3.2772103 -3.2772059 -3.2565051 -3.2565042 -1.5153626 -1.5146900 -1.5096552 -1.5087987 -1.5087000 -1.5081762 -1.5061552 -1.5051593 -1.5030209 -1.5029539 -1.5026143 -1.5024431 -1.5023892 -1.5021735 -1.5015930 -1.5013878 -1.4996195 -1.4980267 -1.4977090 -1.4963054 -0.3048221 -0.1094053 -0.0866321 -0.0544596 0.1886396 0.2680138 0.3412189 0.3913186 0.4173871 0.4626097 0.4902682 0.4983305 0.5068371 0.5109013 0.5122216 0.5250948 0.5538444 0.5545877 0.6609930 0.7009641 0.8144272 0.8387872 0.8962480 0.9248114 0.9332803 0.9359222 1.0485915 1.0969047 1.2322698 1.2754720 1.2868779 1.3034879 1.3204515 1.3434391 1.3508382 1.3950774 1.4342252 1.4408696 1.4617291 1.4960207 1.4990106 1.5311762 1.5493581 1.5634398 1.6939230 1.7262012 1.7446678 1.7967047 1.8106344 1.8699163 1.8962070 1.9217181 1.9587162 1.9608033 1.9794391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13271 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141333 -6.5141179 -6.5140768 -6.5140726 -6.5119930 -6.5119822 -6.5116707 -6.5116671 -6.5045772 -6.5045752 -6.5045570 -6.5044661 -5.7619122 -5.7619070 -3.3039074 -3.3038990 -3.2772102 -3.2772058 -3.2565050 -3.2565041 -1.5153538 -1.5146819 -1.5096589 -1.5087869 -1.5086886 -1.5081806 -1.5061582 -1.5051631 -1.5030172 -1.5029529 -1.5026157 -1.5024467 -1.5023877 -1.5021743 -1.5015957 -1.5013919 -1.4996184 -1.4980266 -1.4977077 -1.4963054 -0.3046656 -0.1092778 -0.0864966 -0.0543337 0.1888077 0.2681434 0.3412542 0.3913614 0.4175077 0.4626588 0.4902032 0.4983465 0.5064261 0.5108527 0.5122123 0.5250851 0.5538374 0.5545229 0.6606640 0.7009525 0.8137228 0.8382506 0.8953994 0.9246314 0.9332565 0.9360424 1.0487306 1.0962353 1.2317582 1.2760978 1.2865828 1.3031780 1.3199036 1.3433593 1.3506746 1.3951851 1.4344048 1.4406884 1.4618731 1.4964485 1.4999558 1.5320319 1.5493179 1.5641884 1.6931737 1.7272296 1.7444065 1.7973999 1.8117925 1.8699149 1.8961820 1.9214681 1.9581867 1.9606723 1.9788492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13326 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141335 -6.5141181 -6.5140770 -6.5140728 -6.5119930 -6.5119822 -6.5116707 -6.5116671 -6.5045771 -6.5045751 -6.5045570 -6.5044661 -5.7619121 -5.7619069 -3.3039089 -3.3039005 -3.2772100 -3.2772056 -3.2565048 -3.2565039 -1.5153449 -1.5146738 -1.5096627 -1.5087751 -1.5086771 -1.5081850 -1.5061613 -1.5051670 -1.5030135 -1.5029519 -1.5026172 -1.5024503 -1.5023860 -1.5021750 -1.5015985 -1.5013960 -1.4996172 -1.4980264 -1.4977063 -1.4963053 -0.3045084 -0.1091499 -0.0863606 -0.0542073 0.1889764 0.2682736 0.3412896 0.3914043 0.4176287 0.4627080 0.4901378 0.4983624 0.5060122 0.5108041 0.5122030 0.5250753 0.5538304 0.5544573 0.6603371 0.7009414 0.8130184 0.8377109 0.8945511 0.9244550 0.9332323 0.9361628 1.0488702 1.0955645 1.2312446 1.2767079 1.2862915 1.3028612 1.3193533 1.3432851 1.3505244 1.3952932 1.4345854 1.4405115 1.4620153 1.4968732 1.5009053 1.5328929 1.5492772 1.5649429 1.6924228 1.7282595 1.7441373 1.7980879 1.8129513 1.8699031 1.8961267 1.9212571 1.9576639 1.9605458 1.9782588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13381 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141182 -6.5140772 -6.5140730 -6.5119930 -6.5119822 -6.5116706 -6.5116670 -6.5045770 -6.5045751 -6.5045570 -6.5044661 -5.7619120 -5.7619068 -3.3039105 -3.3039021 -3.2772099 -3.2772055 -3.2565047 -3.2565038 -1.5153360 -1.5146656 -1.5096664 -1.5087633 -1.5086655 -1.5081894 -1.5061643 -1.5051708 -1.5030098 -1.5029509 -1.5026187 -1.5024540 -1.5023843 -1.5021758 -1.5016012 -1.5014002 -1.4996161 -1.4980262 -1.4977049 -1.4963052 -0.3043506 -0.1090215 -0.0862240 -0.0540804 0.1891457 0.2684042 0.3413250 0.3914473 0.4177501 0.4627574 0.4900718 0.4983783 0.5055954 0.5107554 0.5121938 0.5250654 0.5538235 0.5543911 0.6600123 0.7009306 0.8123140 0.8371681 0.8937029 0.9242822 0.9332080 0.9362835 1.0490102 1.0948925 1.2307289 1.2773016 1.2860040 1.3025376 1.3188009 1.3432163 1.3503882 1.3954017 1.4347672 1.4403390 1.4621559 1.4972946 1.5018588 1.5337590 1.5492360 1.5657031 1.6916704 1.7292910 1.7438605 1.7987684 1.8141108 1.8698807 1.8960395 1.9210866 1.9571481 1.9604236 1.9776680 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13436 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141337 -6.5141184 -6.5140774 -6.5140732 -6.5119930 -6.5119822 -6.5116706 -6.5116670 -6.5045769 -6.5045750 -6.5045570 -6.5044662 -5.7619119 -5.7619067 -3.3039120 -3.3039037 -3.2772098 -3.2772053 -3.2565046 -3.2565037 -1.5153271 -1.5146575 -1.5096702 -1.5087514 -1.5086540 -1.5081938 -1.5061674 -1.5051747 -1.5030060 -1.5029499 -1.5026204 -1.5024576 -1.5023825 -1.5021766 -1.5016040 -1.5014043 -1.4996150 -1.4980260 -1.4977035 -1.4963051 -0.3041921 -0.1088926 -0.0860869 -0.0539530 0.1893158 0.2685352 0.3413604 0.3914903 0.4178719 0.4628070 0.4900054 0.4983942 0.5051758 0.5107067 0.5121847 0.5250554 0.5538166 0.5543242 0.6596896 0.7009202 0.8116096 0.8366222 0.8928549 0.9241130 0.9331834 0.9364044 1.0491506 1.0942191 1.2302112 1.2778784 1.2857203 1.3022072 1.3182464 1.3431528 1.3502668 1.3955105 1.4349501 1.4401709 1.4622948 1.4977129 1.5028165 1.5346299 1.5491943 1.5664691 1.6909165 1.7303239 1.7435763 1.7994412 1.8152711 1.8698478 1.8959190 1.9209576 1.9566393 1.9603055 1.9770768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13491 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141339 -6.5141186 -6.5140776 -6.5140734 -6.5119930 -6.5119821 -6.5116706 -6.5116670 -6.5045769 -6.5045749 -6.5045569 -6.5044662 -5.7619118 -5.7619066 -3.3039136 -3.3039052 -3.2772096 -3.2772052 -3.2565044 -3.2565035 -1.5153182 -1.5146493 -1.5096739 -1.5087394 -1.5086424 -1.5081983 -1.5061705 -1.5051786 -1.5030022 -1.5029489 -1.5026222 -1.5024613 -1.5023805 -1.5021775 -1.5016067 -1.5014085 -1.4996139 -1.4980259 -1.4977021 -1.4963051 -0.3040330 -0.1087632 -0.0859493 -0.0538251 0.1894865 0.2686668 0.3413958 0.3915335 0.4179940 0.4628567 0.4899384 0.4984101 0.5047533 0.5106579 0.5121757 0.5250453 0.5538098 0.5542566 0.6593691 0.7009102 0.8109051 0.8360733 0.8920071 0.9239472 0.9331586 0.9365255 1.0492914 1.0935445 1.2296916 1.2784376 1.2854404 1.3018702 1.3176900 1.3430947 1.3501607 1.3956197 1.4351341 1.4400070 1.4624323 1.4981280 1.5037781 1.5355055 1.5491521 1.5672409 1.6901612 1.7313583 1.7432847 1.8001062 1.8164321 1.8698043 1.8957644 1.9208710 1.9561377 1.9601910 1.9764852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13546 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141340 -6.5141187 -6.5140778 -6.5140736 -6.5119929 -6.5119821 -6.5116705 -6.5116670 -6.5045768 -6.5045748 -6.5045569 -6.5044663 -5.7619117 -5.7619065 -3.3039152 -3.3039068 -3.2772095 -3.2772050 -3.2565043 -3.2565034 -1.5153093 -1.5146411 -1.5096777 -1.5087275 -1.5086308 -1.5082027 -1.5061735 -1.5051824 -1.5029985 -1.5029479 -1.5026240 -1.5024650 -1.5023785 -1.5021783 -1.5016094 -1.5014126 -1.4996127 -1.4980257 -1.4977008 -1.4963050 -0.3038733 -0.1086333 -0.0858111 -0.0536967 0.1896579 0.2687988 0.3414313 0.3915766 0.4181164 0.4629066 0.4898710 0.4984259 0.5043281 0.5106091 0.5121667 0.5250350 0.5538030 0.5541882 0.6590508 0.7009006 0.8102008 0.8355215 0.8911595 0.9237848 0.9331334 0.9366468 1.0494326 1.0928687 1.2291699 1.2789785 1.2851643 1.3015267 1.3171316 1.3430418 1.3500707 1.3957294 1.4353191 1.4398473 1.4625684 1.4985400 1.5047436 1.5363857 1.5491093 1.5680183 1.6894046 1.7323941 1.7429860 1.8007632 1.8175937 1.8697502 1.8955751 1.9208271 1.9556434 1.9600801 1.9758933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13601 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141341 -6.5141189 -6.5140780 -6.5140738 -6.5119929 -6.5119821 -6.5116705 -6.5116669 -6.5045767 -6.5045748 -6.5045569 -6.5044663 -5.7619117 -5.7619064 -3.3039168 -3.3039084 -3.2772093 -3.2772049 -3.2565042 -3.2565033 -1.5153003 -1.5146328 -1.5096815 -1.5087155 -1.5086191 -1.5082072 -1.5061766 -1.5051863 -1.5029947 -1.5029468 -1.5026259 -1.5024686 -1.5023764 -1.5021791 -1.5016122 -1.5014168 -1.4996116 -1.4980255 -1.4976994 -1.4963049 -0.3037129 -0.1085030 -0.0856724 -0.0535678 0.1898300 0.2689313 0.3414667 0.3916199 0.4182392 0.4629566 0.4898030 0.4984417 0.5039000 0.5105602 0.5121578 0.5250246 0.5537962 0.5541192 0.6587346 0.7008913 0.8094964 0.8349668 0.8903122 0.9236258 0.9331081 0.9367683 1.0495742 1.0921917 1.2286463 1.2795005 1.2848921 1.3011768 1.3165714 1.3429942 1.3499975 1.3958394 1.4355052 1.4396919 1.4627033 1.4989487 1.5057129 1.5372702 1.5490661 1.5688015 1.6886466 1.7334313 1.7426803 1.8014120 1.8187561 1.8696856 1.8953509 1.9208262 1.9551567 1.9599724 1.9753009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13656 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141190 -6.5140782 -6.5140740 -6.5119929 -6.5119821 -6.5116705 -6.5116669 -6.5045766 -6.5045747 -6.5045568 -6.5044663 -5.7619116 -5.7619064 -3.3039183 -3.3039100 -3.2772092 -3.2772047 -3.2565040 -3.2565032 -1.5152913 -1.5146246 -1.5096853 -1.5087034 -1.5086074 -1.5082116 -1.5061797 -1.5051902 -1.5029908 -1.5029458 -1.5026280 -1.5024723 -1.5023742 -1.5021800 -1.5016149 -1.5014210 -1.4996105 -1.4980254 -1.4976979 -1.4963048 -0.3035519 -0.1083722 -0.0855331 -0.0534384 0.1900027 0.2690643 0.3415022 0.3916632 0.4183624 0.4630068 0.4897345 0.4984575 0.5034690 0.5105113 0.5121490 0.5250141 0.5537895 0.5540494 0.6584206 0.7008823 0.8087922 0.8344094 0.8894652 0.9234701 0.9330824 0.9368900 1.0497162 1.0915136 1.2281207 1.2800029 1.2846236 1.3008205 1.3160096 1.3429517 1.3499417 1.3959497 1.4356922 1.4395405 1.4628369 1.4993543 1.5066860 1.5381588 1.5490223 1.5695903 1.6878874 1.7344700 1.7423679 1.8020524 1.8199191 1.8696104 1.8950919 1.9208678 1.9546777 1.9598676 1.9747082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13711 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141344 -6.5141192 -6.5140784 -6.5140742 -6.5119929 -6.5119821 -6.5116704 -6.5116669 -6.5045765 -6.5045746 -6.5045568 -6.5044664 -5.7619115 -5.7619063 -3.3039199 -3.3039116 -3.2772090 -3.2772046 -3.2565039 -3.2565030 -1.5152823 -1.5146163 -1.5096891 -1.5086914 -1.5085957 -1.5082161 -1.5061828 -1.5051941 -1.5029870 -1.5029448 -1.5026301 -1.5024760 -1.5023719 -1.5021809 -1.5016176 -1.5014251 -1.4996093 -1.4980252 -1.4976965 -1.4963048 -0.3033902 -0.1082409 -0.0853932 -0.0533086 0.1901761 0.2691978 0.3415377 0.3917066 0.4184859 0.4630572 0.4896656 0.4984733 0.5030353 0.5104623 0.5121403 0.5250035 0.5537828 0.5539789 0.6581089 0.7008737 0.8080881 0.8338491 0.8886184 0.9233176 0.9330564 0.9370118 1.0498586 1.0908343 1.2275932 1.2804852 1.2843589 1.3004581 1.3154461 1.3429142 1.3499040 1.3960605 1.4358803 1.4393933 1.4629695 1.4997568 1.5076628 1.5390516 1.5489779 1.5703847 1.6871271 1.7355101 1.7420488 1.8026843 1.8210828 1.8695246 1.8947988 1.9209513 1.9542065 1.9597654 1.9741152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13767 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141345 -6.5141194 -6.5140786 -6.5140744 -6.5119929 -6.5119821 -6.5116704 -6.5116668 -6.5045764 -6.5045745 -6.5045568 -6.5044664 -5.7619114 -5.7619062 -3.3039215 -3.3039132 -3.2772089 -3.2772044 -3.2565037 -3.2565029 -1.5152733 -1.5146080 -1.5096929 -1.5086793 -1.5085839 -1.5082206 -1.5061859 -1.5051981 -1.5029832 -1.5029438 -1.5026322 -1.5024797 -1.5023695 -1.5021817 -1.5016203 -1.5014293 -1.4996082 -1.4980250 -1.4976951 -1.4963047 -0.3032279 -0.1081092 -0.0852529 -0.0531782 0.1903502 0.2693317 0.3415732 0.3917500 0.4186097 0.4631077 0.4895961 0.4984890 0.5025988 0.5104133 0.5121317 0.5249928 0.5537762 0.5539076 0.6577993 0.7008654 0.8073841 0.8332862 0.8877719 0.9231684 0.9330301 0.9371337 1.0500014 1.0901539 1.2270638 1.2809466 1.2840981 1.3000896 1.3148811 1.3428818 1.3498851 1.3961717 1.4360693 1.4392502 1.4631010 1.5001561 1.5086431 1.5399481 1.5489330 1.5711847 1.6863655 1.7365515 1.7417232 1.8033075 1.8222472 1.8694284 1.8944723 1.9210758 1.9537434 1.9596654 1.9735219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13822 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141195 -6.5140788 -6.5140746 -6.5119928 -6.5119820 -6.5116704 -6.5116668 -6.5045763 -6.5045745 -6.5045568 -6.5044665 -5.7619113 -5.7619061 -3.3039231 -3.3039148 -3.2772087 -3.2772043 -3.2565036 -3.2565028 -1.5152642 -1.5145997 -1.5096967 -1.5086671 -1.5085721 -1.5082251 -1.5061890 -1.5052020 -1.5029793 -1.5029428 -1.5026345 -1.5024833 -1.5023671 -1.5021826 -1.5016230 -1.5014336 -1.4996070 -1.4980249 -1.4976937 -1.4963046 -0.3030649 -0.1079770 -0.0851120 -0.0530473 0.1905250 0.2694661 0.3416087 0.3917935 0.4187339 0.4631584 0.4895261 0.4985046 0.5021594 0.5103643 0.5121231 0.5249819 0.5537695 0.5538356 0.6574920 0.7008574 0.8066802 0.8327207 0.8869257 0.9230223 0.9330035 0.9372559 1.0501446 1.0894724 1.2265325 1.2813867 1.2838410 1.2997152 1.3143147 1.3428542 1.3498855 1.3962833 1.4362593 1.4391110 1.4632316 1.5005523 1.5096270 1.5408484 1.5488876 1.5719902 1.6856030 1.7375943 1.7413914 1.8039218 1.8234123 1.8693216 1.8941136 1.9212400 1.9532884 1.9595674 1.9729282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13877 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141348 -6.5141197 -6.5140790 -6.5140748 -6.5119928 -6.5119820 -6.5116703 -6.5116668 -6.5045762 -6.5045744 -6.5045567 -6.5044665 -5.7619112 -5.7619060 -3.3039247 -3.3039164 -3.2772086 -3.2772041 -3.2565035 -3.2565026 -1.5152551 -1.5145913 -1.5097005 -1.5086549 -1.5085603 -1.5082296 -1.5061921 -1.5052059 -1.5029754 -1.5029418 -1.5026368 -1.5024870 -1.5023645 -1.5021835 -1.5016257 -1.5014378 -1.4996059 -1.4980247 -1.4976923 -1.4963045 -0.3029013 -0.1078443 -0.0849705 -0.0529159 0.1907004 0.2696009 0.3416442 0.3918370 0.4188584 0.4632093 0.4894556 0.4985203 0.5017173 0.5103152 0.5121146 0.5249709 0.5537629 0.5537630 0.6571870 0.7008497 0.8059765 0.8321526 0.8860798 0.9228793 0.9329766 0.9373781 1.0502881 1.0887898 1.2259993 1.2818048 1.2835876 1.2993349 1.3137469 1.3428316 1.3499058 1.3963952 1.4364501 1.4389759 1.4633614 1.5009454 1.5106143 1.5417522 1.5488416 1.5728012 1.6848393 1.7386384 1.7410534 1.8045270 1.8245780 1.8692045 1.8937239 1.9214425 1.9528417 1.9594710 1.9723343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13932 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141199 -6.5140792 -6.5140750 -6.5119928 -6.5119820 -6.5116703 -6.5116667 -6.5045762 -6.5045743 -6.5045567 -6.5044666 -5.7619111 -5.7619059 -3.3039263 -3.3039180 -3.2772084 -3.2772040 -3.2565033 -3.2565025 -1.5152460 -1.5145830 -1.5097043 -1.5086427 -1.5085484 -1.5082342 -1.5061952 -1.5052099 -1.5029716 -1.5029408 -1.5026392 -1.5024907 -1.5023619 -1.5021845 -1.5016284 -1.5014420 -1.4996047 -1.4980245 -1.4976908 -1.4963044 -0.3027371 -0.1077112 -0.0848285 -0.0527840 0.1908765 0.2697362 0.3416797 0.3918806 0.4189833 0.4632603 0.4893846 0.4985358 0.5012724 0.5102661 0.5121062 0.5249598 0.5536894 0.5537564 0.6568842 0.7008424 0.8052730 0.8315820 0.8852343 0.9227394 0.9329494 0.9375005 1.0504321 1.0881062 1.2254643 1.2822004 1.2833381 1.2989489 1.3131778 1.3428136 1.3499468 1.3965076 1.4366419 1.4388446 1.4634903 1.5013354 1.5116050 1.5426594 1.5487950 1.5736177 1.6840747 1.7396838 1.7407095 1.8051229 1.8257443 1.8690769 1.8933047 1.9216817 1.9524035 1.9593759 1.9717401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13987 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141351 -6.5141200 -6.5140794 -6.5140752 -6.5119928 -6.5119820 -6.5116703 -6.5116667 -6.5045761 -6.5045742 -6.5045567 -6.5044666 -5.7619110 -5.7619058 -3.3039279 -3.3039196 -3.2772082 -3.2772038 -3.2565032 -3.2565024 -1.5152369 -1.5145746 -1.5097082 -1.5086304 -1.5085365 -1.5082387 -1.5061983 -1.5052138 -1.5029677 -1.5029398 -1.5026416 -1.5024944 -1.5023592 -1.5021854 -1.5016311 -1.5014462 -1.4996035 -1.4980244 -1.4976894 -1.4963043 -0.3025722 -0.1075775 -0.0846860 -0.0526516 0.1910532 0.2698720 0.3417152 0.3919242 0.4191085 0.4633115 0.4893131 0.4985514 0.5008247 0.5102170 0.5120979 0.5249486 0.5536151 0.5537499 0.6565837 0.7008353 0.8045697 0.8310089 0.8843891 0.9226025 0.9329217 0.9376229 1.0505765 1.0874216 1.2249274 1.2825730 1.2830922 1.2985574 1.3126075 1.3428004 1.3500088 1.3966204 1.4368347 1.4387173 1.4636186 1.5017223 1.5125991 1.5435698 1.5487479 1.5744396 1.6833092 1.7403598 1.7407305 1.8057093 1.8269113 1.8689391 1.8928576 1.9219559 1.9519740 1.9592817 1.9711456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14042 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141352 -6.5141202 -6.5140796 -6.5140754 -6.5119928 -6.5119820 -6.5116702 -6.5116667 -6.5045760 -6.5045741 -6.5045566 -6.5044666 -5.7619109 -5.7619057 -3.3039295 -3.3039213 -3.2772081 -3.2772037 -3.2565030 -3.2565022 -1.5152278 -1.5145662 -1.5097120 -1.5086181 -1.5085246 -1.5082433 -1.5062014 -1.5052178 -1.5029637 -1.5029388 -1.5026441 -1.5024981 -1.5023565 -1.5021864 -1.5016338 -1.5014505 -1.4996024 -1.4980242 -1.4976880 -1.4963042 -0.3024067 -0.1074434 -0.0845429 -0.0525188 0.1912307 0.2700082 0.3417507 0.3919679 0.4192340 0.4633628 0.4892411 0.4985668 0.5003743 0.5101678 0.5120896 0.5249372 0.5535401 0.5537435 0.6562854 0.7008285 0.8038666 0.8304335 0.8835442 0.9224686 0.9328938 0.9377455 1.0507212 1.0867360 1.2243887 1.2828501 1.2829221 1.2981603 1.3120361 1.3427918 1.3500924 1.3967335 1.4370282 1.4385938 1.4637462 1.5021062 1.5135964 1.5444833 1.5487001 1.5752669 1.6825428 1.7400045 1.7417785 1.8062861 1.8280788 1.8687910 1.8923842 1.9222635 1.9515533 1.9591881 1.9705509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14097 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141353 -6.5141203 -6.5140798 -6.5140756 -6.5119927 -6.5119820 -6.5116702 -6.5116667 -6.5045759 -6.5045741 -6.5045566 -6.5044667 -5.7619108 -5.7619057 -3.3039312 -3.3039229 -3.2772079 -3.2772035 -3.2565029 -3.2565021 -1.5152186 -1.5145578 -1.5097159 -1.5086058 -1.5085126 -1.5082478 -1.5062046 -1.5052217 -1.5029598 -1.5029378 -1.5026467 -1.5025019 -1.5023537 -1.5021873 -1.5016365 -1.5014547 -1.4996012 -1.4980240 -1.4976865 -1.4963041 -0.3022405 -0.1073089 -0.0843993 -0.0523854 0.1914088 0.2701450 0.3417863 0.3920117 0.4193598 0.4634143 0.4891686 0.4985823 0.4999212 0.5101186 0.5120814 0.5249257 0.5534643 0.5537370 0.6559895 0.7008220 0.8031638 0.8298557 0.8826997 0.9223375 0.9328654 0.9378682 1.0508664 1.0860495 1.2238483 1.2826117 1.2832472 1.2977580 1.3114636 1.3427876 1.3501981 1.3968471 1.4372227 1.4384742 1.4638732 1.5024870 1.5145969 1.5453998 1.5486518 1.5760995 1.6817755 1.7396437 1.7428278 1.8068531 1.8292470 1.8686328 1.8918863 1.9226025 1.9511416 1.9590946 1.9699559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14152 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141355 -6.5141205 -6.5140800 -6.5140758 -6.5119927 -6.5119819 -6.5116702 -6.5116666 -6.5045758 -6.5045740 -6.5045566 -6.5044667 -5.7619107 -5.7619056 -3.3039328 -3.3039245 -3.2772078 -3.2772034 -3.2565028 -3.2565020 -1.5152094 -1.5145493 -1.5097197 -1.5085934 -1.5085006 -1.5082524 -1.5062077 -1.5052257 -1.5029559 -1.5029368 -1.5026493 -1.5025056 -1.5023508 -1.5021883 -1.5016392 -1.5014590 -1.4996000 -1.4980239 -1.4976851 -1.4963041 -0.3020737 -0.1071739 -0.0842551 -0.0522516 0.1915875 0.2702821 0.3418218 0.3920555 0.4194860 0.4634660 0.4890955 0.4985976 0.4994652 0.5100694 0.5120733 0.5249141 0.5533877 0.5537307 0.6556958 0.7008157 0.8024613 0.8292757 0.8818557 0.9222093 0.9328367 0.9379910 1.0510119 1.0853620 1.2233061 1.2823770 1.2835480 1.2973504 1.3108902 1.3427879 1.3503262 1.3969610 1.4374180 1.4383583 1.4639997 1.5028648 1.5156005 1.5463191 1.5486029 1.5769373 1.6810075 1.7392777 1.7438783 1.8074099 1.8304158 1.8684645 1.8913653 1.9229712 1.9507391 1.9590009 1.9693607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14207 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141356 -6.5141207 -6.5140802 -6.5140760 -6.5119927 -6.5119819 -6.5116702 -6.5116666 -6.5045757 -6.5045739 -6.5045565 -6.5044668 -5.7619106 -5.7619055 -3.3039344 -3.3039262 -3.2772076 -3.2772032 -3.2565026 -3.2565018 -1.5152002 -1.5145408 -1.5097236 -1.5085810 -1.5084885 -1.5082570 -1.5062108 -1.5052297 -1.5029519 -1.5029358 -1.5026520 -1.5025093 -1.5023479 -1.5021893 -1.5016418 -1.5014632 -1.4995988 -1.4980237 -1.4976836 -1.4963040 -0.3019063 -0.1070384 -0.0841104 -0.0521172 0.1917670 0.2704198 0.3418573 0.3920993 0.4196125 0.4635178 0.4890219 0.4986129 0.4990066 0.5100202 0.5120653 0.5249024 0.5533104 0.5537243 0.6554044 0.7008097 0.8017590 0.8286934 0.8810120 0.9220838 0.9328076 0.9381139 1.0511578 1.0846737 1.2227622 1.2821460 1.2838242 1.2969378 1.3103158 1.3427926 1.3504773 1.3970754 1.4376142 1.4382462 1.4641258 1.5032397 1.5166072 1.5472411 1.5485534 1.5777805 1.6802387 1.7389065 1.7449300 1.8079566 1.8315852 1.8682863 1.8908229 1.9233679 1.9503459 1.9589067 1.9687653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14262 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141357 -6.5141208 -6.5140804 -6.5140762 -6.5119927 -6.5119819 -6.5116701 -6.5116666 -6.5045756 -6.5045738 -6.5045565 -6.5044668 -5.7619105 -5.7619054 -3.3039360 -3.3039278 -3.2772075 -3.2772030 -3.2565025 -3.2565017 -1.5151909 -1.5145323 -1.5097275 -1.5085686 -1.5084765 -1.5082616 -1.5062140 -1.5052337 -1.5029479 -1.5029348 -1.5026547 -1.5025130 -1.5023449 -1.5021903 -1.5016445 -1.5014675 -1.4995976 -1.4980235 -1.4976822 -1.4963039 -0.3017382 -0.1069025 -0.0839651 -0.0519824 0.1919471 0.2705578 0.3418929 0.3921432 0.4197393 0.4635698 0.4889478 0.4985453 0.4986282 0.5099710 0.5120573 0.5248905 0.5532322 0.5537180 0.6551153 0.7008040 0.8010571 0.8281090 0.8801687 0.9219611 0.9327780 0.9382368 1.0513040 1.0839844 1.2222166 1.2819187 1.2840754 1.2965202 1.3097406 1.3428015 1.3506515 1.3971902 1.4378112 1.4381377 1.4642514 1.5036116 1.5176169 1.5481656 1.5485032 1.5786288 1.6794692 1.7385305 1.7459829 1.8084928 1.8327552 1.8680982 1.8902607 1.9237910 1.9499621 1.9588116 1.9681697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14317 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141359 -6.5141210 -6.5140806 -6.5140764 -6.5119927 -6.5119819 -6.5116701 -6.5116665 -6.5045755 -6.5045737 -6.5045565 -6.5044668 -5.7619104 -5.7619053 -3.3039377 -3.3039295 -3.2772073 -3.2772029 -3.2565023 -3.2565016 -1.5151817 -1.5145238 -1.5097314 -1.5085561 -1.5084644 -1.5082662 -1.5062171 -1.5052377 -1.5029439 -1.5029338 -1.5026575 -1.5025167 -1.5023418 -1.5021914 -1.5016472 -1.5014718 -1.4995964 -1.4980234 -1.4976807 -1.4963038 -0.3015695 -0.1067660 -0.0838193 -0.0518470 0.1921279 0.2706964 0.3419284 0.3921871 0.4198665 0.4636219 0.4888732 0.4980812 0.4986434 0.5099218 0.5120494 0.5248785 0.5531532 0.5537117 0.6548286 0.7007986 0.8003555 0.8275225 0.8793258 0.9218411 0.9327481 0.9383598 1.0514507 1.0832944 1.2216693 1.2816950 1.2843013 1.2960978 1.3091646 1.3428146 1.3508492 1.3973053 1.4380090 1.4380329 1.4643767 1.5039806 1.5186296 1.5484525 1.5490925 1.5794822 1.6786991 1.7381496 1.7470371 1.8090185 1.8339257 1.8679003 1.8896801 1.9242389 1.9495880 1.9587152 1.9675740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14372 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141212 -6.5140809 -6.5140766 -6.5119927 -6.5119819 -6.5116701 -6.5116665 -6.5045754 -6.5045737 -6.5045564 -6.5044669 -5.7619103 -5.7619052 -3.3039393 -3.3039311 -3.2772072 -3.2772027 -3.2565022 -3.2565014 -1.5151724 -1.5145153 -1.5097353 -1.5085436 -1.5084522 -1.5082708 -1.5062203 -1.5052417 -1.5029399 -1.5029328 -1.5026603 -1.5025205 -1.5023387 -1.5021924 -1.5016498 -1.5014761 -1.4995952 -1.4980232 -1.4976792 -1.4963037 -0.3014001 -0.1066292 -0.0836730 -0.0517112 0.1923093 0.2708354 0.3419639 0.3922311 0.4199939 0.4636742 0.4887980 0.4976145 0.4986585 0.5098725 0.5120415 0.5248663 0.5530734 0.5537054 0.6545441 0.7007934 0.7996542 0.8269340 0.8784834 0.9217238 0.9327177 0.9384828 1.0515977 1.0826035 1.2211204 1.2814749 1.2845019 1.2956707 1.3085878 1.3428317 1.3510706 1.3974209 1.4379317 1.4382076 1.4645017 1.5043467 1.5196451 1.5484011 1.5500217 1.5803408 1.6779284 1.7377641 1.7480923 1.8095333 1.8350968 1.8676928 1.8890826 1.9247101 1.9492236 1.9586170 1.9669781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14427 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141362 -6.5141213 -6.5140811 -6.5140769 -6.5119926 -6.5119819 -6.5116700 -6.5116665 -6.5045754 -6.5045736 -6.5045564 -6.5044669 -5.7619102 -5.7619051 -3.3039410 -3.3039328 -3.2772070 -3.2772026 -3.2565020 -3.2565013 -1.5151631 -1.5145067 -1.5097391 -1.5085311 -1.5084400 -1.5082754 -1.5062234 -1.5052457 -1.5029359 -1.5029318 -1.5026632 -1.5025242 -1.5023356 -1.5021935 -1.5016524 -1.5014804 -1.4995940 -1.4980230 -1.4976778 -1.4963036 -0.3012301 -0.1064918 -0.0835261 -0.0515749 0.1924914 0.2709749 0.3419994 0.3922751 0.4201217 0.4637267 0.4887223 0.4971450 0.4986735 0.5098233 0.5120338 0.5248540 0.5529928 0.5536992 0.6542620 0.7007884 0.7989534 0.8263435 0.8776414 0.9216090 0.9326869 0.9386059 1.0517451 1.0819118 1.2205699 1.2812584 1.2846770 1.2952390 1.3080105 1.3428529 1.3513158 1.3975369 1.4378341 1.4384070 1.4646265 1.5047099 1.5206634 1.5483491 1.5509530 1.5812044 1.6771571 1.7373742 1.7491487 1.8100371 1.8362684 1.8674757 1.8884693 1.9252032 1.9488693 1.9585168 1.9663820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14482 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141363 -6.5141215 -6.5140813 -6.5140771 -6.5119926 -6.5119818 -6.5116700 -6.5116664 -6.5045753 -6.5045735 -6.5045564 -6.5044670 -5.7619102 -5.7619050 -3.3039426 -3.3039344 -3.2772069 -3.2772024 -3.2565019 -3.2565012 -1.5151538 -1.5144982 -1.5097431 -1.5085185 -1.5084278 -1.5082801 -1.5062266 -1.5052497 -1.5029319 -1.5029308 -1.5026661 -1.5025279 -1.5023323 -1.5021945 -1.5016551 -1.5014847 -1.4995928 -1.4980229 -1.4976763 -1.4963035 -0.3010595 -0.1063540 -0.0833787 -0.0514380 0.1926742 0.2711148 0.3420349 0.3923192 0.4202498 0.4637793 0.4886461 0.4966730 0.4986884 0.5097741 0.5120261 0.5248416 0.5529114 0.5536930 0.6539822 0.7007837 0.7982529 0.8257510 0.8767998 0.9214968 0.9326557 0.9387291 1.0518929 1.0812193 1.2200178 1.2810455 1.2848264 1.2948028 1.3074325 1.3428779 1.3515849 1.3976533 1.4377401 1.4386072 1.4647511 1.5050703 1.5216846 1.5482964 1.5518862 1.5820730 1.6763852 1.7369800 1.7502063 1.8105298 1.8374406 1.8672492 1.8878415 1.9257168 1.9485250 1.9584142 1.9657858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14537 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141364 -6.5141217 -6.5140815 -6.5140773 -6.5119926 -6.5119818 -6.5116699 -6.5116664 -6.5045752 -6.5045734 -6.5045563 -6.5044670 -5.7619101 -5.7619049 -3.3039443 -3.3039361 -3.2772067 -3.2772023 -3.2565018 -3.2565010 -1.5151444 -1.5144896 -1.5097470 -1.5085059 -1.5084156 -1.5082847 -1.5062297 -1.5052538 -1.5029298 -1.5029278 -1.5026690 -1.5025317 -1.5023291 -1.5021956 -1.5016577 -1.5014890 -1.4995916 -1.4980227 -1.4976748 -1.4963034 -0.3008882 -0.1062158 -0.0832308 -0.0513007 0.1928576 0.2712551 0.3420704 0.3923633 0.4203782 0.4638321 0.4885694 0.4961982 0.4987033 0.5097248 0.5120184 0.5248290 0.5528292 0.5536868 0.6537048 0.7007792 0.7975528 0.8251567 0.8759587 0.9213870 0.9326239 0.9388522 1.0520410 1.0805261 1.2194642 1.2808361 1.2849503 1.2943623 1.3068540 1.3429068 1.3518780 1.3977701 1.4376495 1.4388082 1.4648755 1.5054279 1.5227084 1.5482431 1.5528214 1.5829465 1.6756129 1.7365817 1.7512649 1.8110110 1.8386134 1.8670134 1.8872003 1.9262498 1.9481909 1.9583088 1.9651895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14593 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141366 -6.5141218 -6.5140817 -6.5140775 -6.5119926 -6.5119818 -6.5116699 -6.5116664 -6.5045751 -6.5045733 -6.5045563 -6.5044671 -5.7619100 -5.7619048 -3.3039459 -3.3039378 -3.2772065 -3.2772021 -3.2565016 -3.2565009 -1.5151351 -1.5144810 -1.5097509 -1.5084932 -1.5084033 -1.5082894 -1.5062329 -1.5052578 -1.5029288 -1.5029238 -1.5026720 -1.5025354 -1.5023258 -1.5021967 -1.5016603 -1.5014934 -1.4995904 -1.4980225 -1.4976733 -1.4963033 -0.3007162 -0.1060771 -0.0830823 -0.0511629 0.1930417 0.2713959 0.3421058 0.3924074 0.4205068 0.4638850 0.4884921 0.4957208 0.4987181 0.5096756 0.5120109 0.5248163 0.5527461 0.5536807 0.6534297 0.7007749 0.7968532 0.8245606 0.8751181 0.9212798 0.9325917 0.9389754 1.0521895 1.0798321 1.2189090 1.2806303 1.2850486 1.2939176 1.3062751 1.3429394 1.3521951 1.3978873 1.4375624 1.4390100 1.4649998 1.5057827 1.5237349 1.5481891 1.5537583 1.5838249 1.6748402 1.7361795 1.7523247 1.8114808 1.8397866 1.8667685 1.8865468 1.9268010 1.9478673 1.9582002 1.9645931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14648 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141367 -6.5141220 -6.5140819 -6.5140777 -6.5119926 -6.5119818 -6.5116699 -6.5116663 -6.5045750 -6.5045732 -6.5045563 -6.5044671 -5.7619099 -5.7619048 -3.3039476 -3.3039394 -3.2772064 -3.2772019 -3.2565015 -3.2565008 -1.5151257 -1.5144723 -1.5097548 -1.5084806 -1.5083910 -1.5082941 -1.5062361 -1.5052619 -1.5029278 -1.5029197 -1.5026751 -1.5025391 -1.5023224 -1.5021979 -1.5016629 -1.5014977 -1.4995892 -1.4980224 -1.4976718 -1.4963032 -0.3005437 -0.1059379 -0.0829333 -0.0510246 0.1932265 0.2715372 0.3421413 0.3924516 0.4206358 0.4639381 0.4884143 0.4952408 0.4987327 0.5096264 0.5120034 0.5248035 0.5526621 0.5536746 0.6531569 0.7007709 0.7961540 0.8239627 0.8742780 0.9211749 0.9325591 0.9390986 1.0523384 1.0791375 1.2183524 1.2804279 1.2851214 1.2934688 1.3056957 1.3429757 1.3525360 1.3980050 1.4374788 1.4392125 1.4651240 1.5061347 1.5247640 1.5481344 1.5546968 1.5847081 1.6740670 1.7357735 1.7533855 1.8119388 1.8409604 1.8665145 1.8858818 1.9273693 1.9475542 1.9580881 1.9639967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14703 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141368 -6.5141222 -6.5140821 -6.5140779 -6.5119925 -6.5119818 -6.5116698 -6.5116663 -6.5045749 -6.5045732 -6.5045562 -6.5044671 -5.7619098 -5.7619047 -3.3039493 -3.3039411 -3.2772062 -3.2772018 -3.2565013 -3.2565006 -1.5151163 -1.5144637 -1.5097587 -1.5084679 -1.5083787 -1.5082987 -1.5062393 -1.5052659 -1.5029268 -1.5029156 -1.5026781 -1.5025429 -1.5023190 -1.5021990 -1.5016655 -1.5015020 -1.4995879 -1.4980222 -1.4976703 -1.4963030 -0.3003705 -0.1057983 -0.0827837 -0.0508858 0.1934119 0.2716789 0.3421767 0.3924958 0.4207651 0.4639913 0.4883360 0.4947582 0.4987473 0.5095772 0.5119959 0.5247905 0.5525774 0.5536685 0.6528864 0.7007671 0.7954553 0.8233631 0.8734384 0.9210723 0.9325259 0.9392219 1.0524876 1.0784422 1.2177944 1.2802291 1.2851690 1.2930161 1.3051160 1.3430155 1.3529007 1.3981230 1.4373985 1.4394157 1.4652482 1.5064841 1.5257956 1.5480791 1.5556368 1.5855962 1.6732935 1.7353639 1.7544473 1.8123848 1.8421346 1.8662517 1.8852064 1.9279538 1.9472517 1.9579722 1.9634001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14758 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141370 -6.5141223 -6.5140823 -6.5140781 -6.5119925 -6.5119817 -6.5116698 -6.5116663 -6.5045748 -6.5045731 -6.5045562 -6.5044672 -5.7619097 -5.7619046 -3.3039509 -3.3039428 -3.2772061 -3.2772016 -3.2565012 -3.2565005 -1.5151068 -1.5144550 -1.5097627 -1.5084551 -1.5083663 -1.5083034 -1.5062424 -1.5052700 -1.5029258 -1.5029115 -1.5026812 -1.5025466 -1.5023156 -1.5022002 -1.5016681 -1.5015064 -1.4995867 -1.4980220 -1.4976688 -1.4963029 -0.3001966 -0.1056582 -0.0826336 -0.0507466 0.1935980 0.2718211 0.3422122 0.3925400 0.4208947 0.4640447 0.4882571 0.4942729 0.4987618 0.5095281 0.5119886 0.5247773 0.5524917 0.5536625 0.6526183 0.7007635 0.7947571 0.8227619 0.8725993 0.9209721 0.9324922 0.9393451 1.0526372 1.0777462 1.2172349 1.2800336 1.2851915 1.2925594 1.3045360 1.3430588 1.3532889 1.3982415 1.4373217 1.4396197 1.4653725 1.5068308 1.5268298 1.5480231 1.5565781 1.5864889 1.6725197 1.7349508 1.7555102 1.8128188 1.8433094 1.8659801 1.8845212 1.9285535 1.9469601 1.9578520 1.9628036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14813 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141371 -6.5141225 -6.5140825 -6.5140783 -6.5119925 -6.5119817 -6.5116698 -6.5116662 -6.5045747 -6.5045730 -6.5045562 -6.5044672 -5.7619096 -5.7619045 -3.3039526 -3.3039445 -3.2772059 -3.2772015 -3.2565010 -3.2565003 -1.5150974 -1.5144463 -1.5097666 -1.5084423 -1.5083540 -1.5083081 -1.5062456 -1.5052740 -1.5029249 -1.5029074 -1.5026844 -1.5025504 -1.5023121 -1.5022013 -1.5016707 -1.5015107 -1.4995855 -1.4980219 -1.4976673 -1.4963028 -0.3000222 -0.1055177 -0.0824829 -0.0506068 0.1937848 0.2719637 0.3422476 0.3925842 0.4210246 0.4640983 0.4881777 0.4937851 0.4987762 0.5094790 0.5119813 0.5247640 0.5524052 0.5536565 0.6523525 0.7007601 0.7940594 0.8221590 0.8717607 0.9208741 0.9324580 0.9394683 1.0527871 1.0770496 1.2166741 1.2798417 1.2851891 1.2920991 1.3039557 1.3431056 1.3537005 1.3983604 1.4372481 1.4398245 1.4654968 1.5071748 1.5278664 1.5479664 1.5575207 1.5873864 1.6717456 1.7345344 1.7565741 1.8132406 1.8444846 1.8656999 1.8838270 1.9291677 1.9466794 1.9577273 1.9622070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14868 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141383 -6.5141345 -6.5140889 -6.5140823 -6.5119942 -6.5119835 -6.5116705 -6.5116665 -6.5045760 -6.5045742 -6.5045563 -6.5044673 -5.7619095 -5.7619044 -3.3039550 -3.3039462 -3.2772060 -3.2772013 -3.2565011 -3.2565002 -1.5151176 -1.5145339 -1.5098151 -1.5084602 -1.5084049 -1.5084001 -1.5063040 -1.5052800 -1.5029252 -1.5029032 -1.5027002 -1.5026262 -1.5023209 -1.5022088 -1.5016981 -1.5015265 -1.4995843 -1.4980218 -1.4976711 -1.4963117 -0.2998472 -0.1053767 -0.0823318 -0.0504666 0.1939722 0.2721067 0.3422826 0.3926277 0.4211533 0.4641517 0.4880924 0.4932940 0.4987859 0.5094273 0.5119735 0.5247506 0.5523156 0.5536502 0.6520884 0.7007569 0.7933580 0.8215541 0.8709176 0.9207783 0.9324228 0.9395907 1.0529372 1.0763515 1.2161061 1.2796524 1.2851549 1.2916218 1.3033362 1.3431517 1.3541181 1.3984615 1.4371226 1.4400233 1.4655729 1.5074791 1.5289004 1.5479071 1.5584640 1.5882500 1.6709689 1.7341039 1.7576355 1.8135491 1.8456236 1.8653845 1.8831082 1.9297687 1.9464065 1.9575953 1.9615512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14923 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141384 -6.5141347 -6.5140891 -6.5140825 -6.5119942 -6.5119835 -6.5116704 -6.5116665 -6.5045759 -6.5045742 -6.5045562 -6.5044673 -5.7619094 -5.7619043 -3.3039567 -3.3039479 -3.2772059 -3.2772011 -3.2565009 -3.2565001 -1.5151082 -1.5145253 -1.5098191 -1.5084473 -1.5084051 -1.5083924 -1.5063074 -1.5052840 -1.5029243 -1.5028991 -1.5027033 -1.5026301 -1.5023175 -1.5022101 -1.5017007 -1.5015309 -1.4995831 -1.4980216 -1.4976696 -1.4963116 -0.2996714 -0.1052353 -0.0821801 -0.0503258 0.1941603 0.2722502 0.3423180 0.3926720 0.4212837 0.4642056 0.4880119 0.4928011 0.4988001 0.5093783 0.5119663 0.5247370 0.5522273 0.5536443 0.6518273 0.7007539 0.7926614 0.8209482 0.8700801 0.9206847 0.9323876 0.9397139 1.0530878 1.0756537 1.2155426 1.2794672 1.2851035 1.2911542 1.3027558 1.3432051 1.3545756 1.3985812 1.4370559 1.4402294 1.4656974 1.5078181 1.5299416 1.5478489 1.5594086 1.5891561 1.6701945 1.7336815 1.7587013 1.8139457 1.8467996 1.8650879 1.8823976 1.9304097 1.9461478 1.9574607 1.9609545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.14978 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141349 -6.5140893 -6.5140827 -6.5119942 -6.5119835 -6.5116704 -6.5116665 -6.5045759 -6.5045741 -6.5045562 -6.5044674 -5.7619093 -5.7619042 -3.3039584 -3.3039496 -3.2772057 -3.2772010 -3.2565008 -3.2565000 -1.5150988 -1.5145167 -1.5098232 -1.5084345 -1.5084100 -1.5083799 -1.5063108 -1.5052881 -1.5029234 -1.5028949 -1.5027064 -1.5026340 -1.5023141 -1.5022115 -1.5017032 -1.5015353 -1.4995818 -1.4980215 -1.4976680 -1.4963115 -0.2994950 -0.1050934 -0.0820278 -0.0501846 0.1943491 0.2723941 0.3423533 0.3927164 0.4214145 0.4642596 0.4879308 0.4923056 0.4988141 0.5093292 0.5119592 0.5247232 0.5521382 0.5536383 0.6515686 0.7007511 0.7919653 0.8203409 0.8692431 0.9205931 0.9323517 0.9398370 1.0532388 1.0749555 1.2149779 1.2792854 1.2850284 1.2906833 1.3021753 1.3432616 1.3550553 1.3987013 1.4369923 1.4404362 1.4658221 1.5081547 1.5309852 1.5477900 1.5603541 1.5900667 1.6694198 1.7332564 1.7597681 1.8143296 1.8479761 1.8647831 1.8816799 1.9310629 1.9459003 1.9573207 1.9603579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15033 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141387 -6.5141350 -6.5140896 -6.5140829 -6.5119941 -6.5119835 -6.5116704 -6.5116664 -6.5045758 -6.5045740 -6.5045562 -6.5044674 -5.7619092 -5.7619041 -3.3039601 -3.3039513 -3.2772055 -3.2772008 -3.2565006 -3.2564998 -1.5150893 -1.5145081 -1.5098272 -1.5084216 -1.5084150 -1.5083674 -1.5063142 -1.5052922 -1.5029226 -1.5028908 -1.5027096 -1.5026379 -1.5023107 -1.5022129 -1.5017057 -1.5015398 -1.4995806 -1.4980213 -1.4976665 -1.4963114 -0.2993180 -0.1049510 -0.0818750 -0.0500429 0.1945385 0.2725385 0.3423886 0.3927607 0.4215455 0.4643138 0.4878492 0.4918076 0.4988281 0.5092802 0.5119521 0.5247094 0.5520482 0.5536324 0.6513122 0.7007485 0.7912698 0.8197322 0.8684067 0.9205037 0.9323153 0.9399601 1.0533902 1.0742567 1.2144120 1.2791068 1.2849300 1.2902091 1.3015947 1.3433213 1.3555569 1.3988218 1.4369320 1.4406437 1.4659469 1.5084887 1.5320310 1.5477304 1.5613003 1.5909819 1.6686451 1.7328286 1.7608358 1.8147006 1.8491529 1.8644703 1.8809555 1.9317279 1.9456642 1.9571749 1.9597614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15088 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141389 -6.5141352 -6.5140898 -6.5140832 -6.5119941 -6.5119835 -6.5116703 -6.5116664 -6.5045757 -6.5045739 -6.5045561 -6.5044675 -5.7619091 -5.7619040 -3.3039618 -3.3039530 -3.2772054 -3.2772007 -3.2565005 -3.2564997 -1.5150799 -1.5144995 -1.5098313 -1.5084199 -1.5084086 -1.5083548 -1.5063177 -1.5052963 -1.5029217 -1.5028866 -1.5027128 -1.5026418 -1.5023072 -1.5022143 -1.5017082 -1.5015442 -1.4995793 -1.4980211 -1.4976650 -1.4963113 -0.2991403 -0.1048082 -0.0817217 -0.0499007 0.1947286 0.2726833 0.3424239 0.3928051 0.4216767 0.4643682 0.4877671 0.4913070 0.4988419 0.5092313 0.5119451 0.5246953 0.5519573 0.5536265 0.6510581 0.7007461 0.7905750 0.8191221 0.8675708 0.9204163 0.9322783 0.9400831 1.0535419 1.0735574 1.2138448 1.2789316 1.2848087 1.2897316 1.3010142 1.3433840 1.3560800 1.3989428 1.4368749 1.4408520 1.4660720 1.5088202 1.5330789 1.5476700 1.5622471 1.5919014 1.6678703 1.7323983 1.7619044 1.8150585 1.8503302 1.8641496 1.8802250 1.9324039 1.9454395 1.9570232 1.9591649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15143 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141390 -6.5141354 -6.5140900 -6.5140834 -6.5119941 -6.5119834 -6.5116703 -6.5116664 -6.5045756 -6.5045738 -6.5045561 -6.5044675 -5.7619090 -5.7619039 -3.3039635 -3.3039547 -3.2772052 -3.2772005 -3.2565003 -3.2564995 -1.5150704 -1.5144908 -1.5098354 -1.5084249 -1.5083956 -1.5083423 -1.5063211 -1.5053005 -1.5029208 -1.5028824 -1.5027160 -1.5026457 -1.5023037 -1.5022157 -1.5017107 -1.5015486 -1.4995781 -1.4980210 -1.4976635 -1.4963112 -0.2989620 -0.1046650 -0.0815678 -0.0497580 0.1949193 0.2728286 0.3424591 0.3928495 0.4218083 0.4644227 0.4876844 0.4908040 0.4988556 0.5091824 0.5119381 0.5246811 0.5518654 0.5536207 0.6508064 0.7007439 0.7898808 0.8185107 0.8667355 0.9203308 0.9322407 0.9402061 1.0536939 1.0728576 1.2132765 1.2787596 1.2846650 1.2892511 1.3004337 1.3434496 1.3566241 1.3990641 1.4368209 1.4410609 1.4661973 1.5091494 1.5341291 1.5476089 1.5631944 1.5928253 1.6670954 1.7319658 1.7629739 1.8154033 1.8515079 1.8638211 1.8794888 1.9330905 1.9452264 1.9568652 1.9585685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15198 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141391 -6.5141356 -6.5140902 -6.5140836 -6.5119941 -6.5119834 -6.5116703 -6.5116663 -6.5045755 -6.5045738 -6.5045561 -6.5044676 -5.7619089 -5.7619038 -3.3039652 -3.3039564 -3.2772051 -3.2772003 -3.2565002 -3.2564994 -1.5150609 -1.5144822 -1.5098394 -1.5084299 -1.5083826 -1.5083296 -1.5063245 -1.5053046 -1.5029200 -1.5028781 -1.5027192 -1.5026496 -1.5023001 -1.5022172 -1.5017132 -1.5015531 -1.4995768 -1.4980208 -1.4976620 -1.4963111 -0.2987830 -0.1045213 -0.0814134 -0.0496148 0.1951107 0.2729743 0.3424943 0.3928940 0.4219401 0.4644773 0.4876012 0.4902985 0.4988692 0.5091336 0.5119312 0.5246668 0.5517727 0.5536148 0.6505570 0.7007419 0.7891872 0.8178981 0.8659008 0.9202473 0.9322025 0.9403291 1.0538463 1.0721574 1.2127072 1.2785908 1.2844995 1.2887677 1.2998533 1.3435181 1.3571887 1.3991859 1.4367700 1.4412706 1.4663228 1.5094761 1.5351813 1.5475470 1.5641420 1.5937535 1.6663205 1.7315311 1.7640442 1.8157347 1.8526860 1.8634851 1.8787472 1.9337871 1.9450250 1.9567007 1.9579723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15253 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141393 -6.5141358 -6.5140905 -6.5140838 -6.5119941 -6.5119834 -6.5116702 -6.5116663 -6.5045754 -6.5045737 -6.5045560 -6.5044676 -5.7619088 -5.7619037 -3.3039669 -3.3039582 -3.2772049 -3.2772002 -3.2565000 -3.2564993 -1.5150514 -1.5144735 -1.5098435 -1.5084349 -1.5083696 -1.5083170 -1.5063280 -1.5053087 -1.5029191 -1.5028739 -1.5027225 -1.5026535 -1.5022965 -1.5022186 -1.5017157 -1.5015576 -1.4995755 -1.4980206 -1.4976604 -1.4963110 -0.2986035 -0.1043771 -0.0812585 -0.0494711 0.1953028 0.2731204 0.3425295 0.3929384 0.4220722 0.4645322 0.4875174 0.4897905 0.4988826 0.5090848 0.5119244 0.5246523 0.5516790 0.5536090 0.6503099 0.7007400 0.7884943 0.8172843 0.8650668 0.9201657 0.9321637 0.9404519 1.0539990 1.0714568 1.2121367 1.2784252 1.2843127 1.2882813 1.2992730 1.3435894 1.3577733 1.3993081 1.4367221 1.4414809 1.4664486 1.5098005 1.5362356 1.5474843 1.5650898 1.5946859 1.6655456 1.7310945 1.7651155 1.8160527 1.8538644 1.8631416 1.8780007 1.9344934 1.9448352 1.9565295 1.9573762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15308 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141394 -6.5141360 -6.5140907 -6.5140840 -6.5119941 -6.5119834 -6.5116702 -6.5116663 -6.5045753 -6.5045736 -6.5045560 -6.5044676 -5.7619087 -5.7619036 -3.3039687 -3.3039599 -3.2772047 -3.2772000 -3.2564999 -3.2564991 -1.5150418 -1.5144648 -1.5098476 -1.5084399 -1.5083565 -1.5083043 -1.5063315 -1.5053128 -1.5029183 -1.5028697 -1.5027258 -1.5026573 -1.5022929 -1.5022201 -1.5017181 -1.5015620 -1.4995743 -1.4980205 -1.4976589 -1.4963109 -0.2984232 -0.1042326 -0.0811030 -0.0493270 0.1954955 0.2732670 0.3425646 0.3929829 0.4222045 0.4645872 0.4874331 0.4892801 0.4988958 0.5090361 0.5119176 0.5246376 0.5515844 0.5536032 0.6500652 0.7007383 0.7878021 0.8166694 0.8642333 0.9200860 0.9321243 0.9405747 1.0541521 1.0707557 1.2115652 1.2782627 1.2841051 1.2877921 1.2986930 1.3436635 1.3583773 1.3994307 1.4366774 1.4416919 1.4665748 1.5101226 1.5372919 1.5474209 1.5660378 1.5956226 1.6647708 1.7306561 1.7661875 1.8163571 1.8550432 1.8627909 1.8772496 1.9352089 1.9446572 1.9563513 1.9567802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15363 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141396 -6.5141362 -6.5140909 -6.5140843 -6.5119940 -6.5119834 -6.5116702 -6.5116662 -6.5045752 -6.5045735 -6.5045560 -6.5044677 -5.7619086 -5.7619036 -3.3039704 -3.3039616 -3.2772046 -3.2771998 -3.2564997 -3.2564990 -1.5150323 -1.5144561 -1.5098517 -1.5084449 -1.5083434 -1.5082916 -1.5063349 -1.5053170 -1.5029175 -1.5028654 -1.5027291 -1.5026612 -1.5022892 -1.5022216 -1.5017206 -1.5015665 -1.4995730 -1.4980203 -1.4976574 -1.4963108 -0.2982424 -0.1040875 -0.0809470 -0.0491823 0.1956889 0.2734139 0.3425997 0.3930273 0.4223371 0.4646423 0.4873482 0.4887673 0.4989090 0.5089874 0.5119108 0.5246228 0.5514889 0.5535975 0.6498228 0.7007368 0.7871106 0.8160534 0.8634004 0.9200080 0.9320842 0.9406974 1.0543055 1.0700543 1.2109926 1.2781034 1.2838772 1.2873003 1.2981132 1.3437403 1.3590002 1.3995538 1.4366357 1.4419035 1.4667013 1.5104424 1.5383501 1.5473566 1.5669857 1.5965633 1.6639961 1.7302160 1.7672604 1.8166478 1.8562224 1.8624330 1.8764942 1.9359332 1.9444910 1.9561661 1.9561844 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15419 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141364 -6.5140911 -6.5140845 -6.5119940 -6.5119834 -6.5116701 -6.5116662 -6.5045751 -6.5045734 -6.5045559 -6.5044677 -5.7619085 -5.7619035 -3.3039721 -3.3039634 -3.2772044 -3.2771997 -3.2564996 -3.2564988 -1.5150227 -1.5144473 -1.5098558 -1.5084499 -1.5083303 -1.5082788 -1.5063384 -1.5053211 -1.5029167 -1.5028611 -1.5027325 -1.5026650 -1.5022855 -1.5022232 -1.5017230 -1.5015710 -1.4995717 -1.4980202 -1.4976558 -1.4963107 -0.2980609 -0.1039421 -0.0807905 -0.0490372 0.1958830 0.2735614 0.3426348 0.3930718 0.4224700 0.4646976 0.4872628 0.4882520 0.4989219 0.5089389 0.5119041 0.5246078 0.5513925 0.5535917 0.6495827 0.7007355 0.7864199 0.8154363 0.8625682 0.9199318 0.9320435 0.9408200 1.0544592 1.0693526 1.2104192 1.2779472 1.2836298 1.2868059 1.2975336 1.3438196 1.3596414 1.3996773 1.4365970 1.4421159 1.4668281 1.5107600 1.5394103 1.5472915 1.5679334 1.5975082 1.6632215 1.7297745 1.7683340 1.8169248 1.8574019 1.8620681 1.8757347 1.9366659 1.9443366 1.9555889 1.9559737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15474 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141399 -6.5141366 -6.5140914 -6.5140847 -6.5119940 -6.5119834 -6.5116701 -6.5116662 -6.5045750 -6.5045734 -6.5045559 -6.5044678 -5.7619084 -5.7619034 -3.3039738 -3.3039651 -3.2772042 -3.2771995 -3.2564994 -3.2564987 -1.5150131 -1.5144386 -1.5098599 -1.5084550 -1.5083171 -1.5082661 -1.5063418 -1.5053253 -1.5029159 -1.5028568 -1.5027359 -1.5026689 -1.5022818 -1.5022247 -1.5017254 -1.5015755 -1.4995704 -1.4980200 -1.4976543 -1.4963106 -0.2978787 -0.1037961 -0.0806334 -0.0488916 0.1960777 0.2737092 0.3426698 0.3931163 0.4226031 0.4647531 0.4871768 0.4877344 0.4989347 0.5088904 0.5118974 0.5245927 0.5512951 0.5535860 0.6493449 0.7007343 0.7857298 0.8148182 0.8617366 0.9198574 0.9320021 0.9409425 1.0546133 1.0686505 1.2098447 1.2777941 1.2833632 1.2863090 1.2969544 1.3439015 1.3603004 1.3998012 1.4365613 1.4423289 1.4669553 1.5110753 1.5404724 1.5472257 1.5688809 1.5984571 1.6624470 1.7293317 1.7694084 1.8171878 1.8585817 1.8616964 1.8749714 1.9374068 1.9441941 1.9549935 1.9557738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15529 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141400 -6.5141368 -6.5140916 -6.5140849 -6.5119940 -6.5119834 -6.5116701 -6.5116661 -6.5045750 -6.5045733 -6.5045558 -6.5044678 -5.7619083 -5.7619033 -3.3039756 -3.3039668 -3.2772041 -3.2771993 -3.2564993 -3.2564986 -1.5150035 -1.5144298 -1.5098640 -1.5084600 -1.5083039 -1.5082533 -1.5063453 -1.5053295 -1.5029152 -1.5028525 -1.5027393 -1.5026727 -1.5022780 -1.5022263 -1.5017278 -1.5015800 -1.4995691 -1.4980198 -1.4976527 -1.4963105 -0.2976960 -0.1036498 -0.0804758 -0.0487455 0.1962731 0.2738575 0.3427048 0.3931608 0.4227365 0.4648087 0.4870903 0.4872144 0.4989474 0.5088420 0.5118908 0.5245774 0.5511967 0.5535803 0.6491095 0.7007333 0.7850406 0.8141991 0.8609057 0.9197846 0.9319600 0.9410649 1.0547677 1.0679481 1.2092694 1.2776440 1.2830783 1.2858096 1.2963756 1.3439859 1.3609766 1.3999255 1.4365286 1.4425425 1.4670829 1.5113885 1.5415363 1.5471589 1.5698279 1.5994100 1.6616728 1.7288878 1.7704836 1.8174368 1.8597618 1.8613180 1.8742047 1.9381553 1.9440635 1.9543985 1.9555664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15584 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141402 -6.5141369 -6.5140918 -6.5140852 -6.5119940 -6.5119833 -6.5116700 -6.5116661 -6.5045749 -6.5045732 -6.5045558 -6.5044679 -5.7619082 -5.7619032 -3.3039773 -3.3039686 -3.2772039 -3.2771992 -3.2564991 -3.2564984 -1.5149939 -1.5144210 -1.5098682 -1.5084650 -1.5082907 -1.5082404 -1.5063488 -1.5053336 -1.5029145 -1.5028482 -1.5027427 -1.5026765 -1.5022743 -1.5022279 -1.5017302 -1.5015845 -1.4995678 -1.4980197 -1.4976512 -1.4963104 -0.2975126 -0.1035030 -0.0803177 -0.0485989 0.1964691 0.2740062 0.3427397 0.3932053 0.4228701 0.4648645 0.4866920 0.4870032 0.4989599 0.5087937 0.5118842 0.5245619 0.5510974 0.5535746 0.6488764 0.7007325 0.7843521 0.8135792 0.8600754 0.9197135 0.9319172 0.9411872 1.0549224 1.0672454 1.2086933 1.2774969 1.2827754 1.2853080 1.2957971 1.3440728 1.3616694 1.4000503 1.4364988 1.4427569 1.4672109 1.5116996 1.5426019 1.5470914 1.5707744 1.6003668 1.6608989 1.7284429 1.7715595 1.8176718 1.8609331 1.8609422 1.8734346 1.9389114 1.9439448 1.9538037 1.9553514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15639 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141403 -6.5141371 -6.5140921 -6.5140854 -6.5119940 -6.5119833 -6.5116700 -6.5116661 -6.5045748 -6.5045731 -6.5045558 -6.5044679 -5.7619081 -5.7619031 -3.3039790 -3.3039703 -3.2772037 -3.2771990 -3.2564990 -3.2564983 -1.5149842 -1.5144122 -1.5098723 -1.5084701 -1.5082774 -1.5082276 -1.5063523 -1.5053378 -1.5029137 -1.5028439 -1.5027461 -1.5026803 -1.5022704 -1.5022295 -1.5017326 -1.5015890 -1.4995665 -1.4980195 -1.4976496 -1.4963103 -0.2973285 -0.1033557 -0.0801590 -0.0484518 0.1966658 0.2741553 0.3427746 0.3932498 0.4230040 0.4649204 0.4861672 0.4869156 0.4989722 0.5087455 0.5118777 0.5245462 0.5509971 0.5535690 0.6486455 0.7007318 0.7836644 0.8129583 0.8592458 0.9196439 0.9318737 0.9413094 1.0550774 1.0665425 1.2081163 1.2773528 1.2824551 1.2848041 1.2952191 1.3441620 1.3623783 1.4001754 1.4364719 1.4429718 1.4673394 1.5120086 1.5436693 1.5470230 1.5717201 1.6013275 1.6601252 1.7279973 1.7726360 1.8178926 1.8605417 1.8621228 1.8726615 1.9396746 1.9438380 1.9532092 1.9551286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15694 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141404 -6.5141373 -6.5140923 -6.5140856 -6.5119939 -6.5119833 -6.5116700 -6.5116660 -6.5045747 -6.5045730 -6.5045557 -6.5044679 -5.7619080 -5.7619030 -3.3039808 -3.3039721 -3.2772036 -3.2771988 -3.2564988 -3.2564981 -1.5149746 -1.5144034 -1.5098764 -1.5084752 -1.5082641 -1.5082147 -1.5063558 -1.5053420 -1.5029130 -1.5028396 -1.5027496 -1.5026840 -1.5022666 -1.5022312 -1.5017349 -1.5015935 -1.4995652 -1.4980194 -1.4976481 -1.4963102 -0.2971438 -0.1032081 -0.0799998 -0.0483043 0.1968631 0.2743049 0.3428094 0.3932944 0.4231380 0.4649765 0.4856402 0.4868274 0.4989843 0.5086975 0.5118712 0.5245304 0.5508958 0.5535633 0.6484170 0.7007313 0.7829776 0.8123367 0.8584169 0.9195760 0.9318295 0.9414314 1.0552328 1.0658394 1.2075385 1.2772117 1.2821181 1.2842981 1.2946415 1.3442535 1.3631027 1.4003010 1.4364479 1.4431874 1.4674683 1.5123155 1.5447385 1.5469537 1.5726650 1.6022921 1.6593518 1.7275510 1.7737133 1.8180992 1.8601441 1.8633037 1.8718854 1.9404447 1.9437431 1.9526151 1.9548980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15749 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141406 -6.5141375 -6.5140925 -6.5140859 -6.5119939 -6.5119833 -6.5116699 -6.5116660 -6.5045746 -6.5045729 -6.5045557 -6.5044680 -5.7619079 -5.7619029 -3.3039825 -3.3039738 -3.2772034 -3.2771987 -3.2564987 -3.2564980 -1.5149649 -1.5143946 -1.5098806 -1.5084803 -1.5082508 -1.5082017 -1.5063593 -1.5053462 -1.5029124 -1.5028352 -1.5027531 -1.5026878 -1.5022627 -1.5022328 -1.5017372 -1.5015980 -1.4995639 -1.4980192 -1.4976465 -1.4963101 -0.2969585 -0.1030599 -0.0798400 -0.0481562 0.1970611 0.2744548 0.3428442 0.3933389 0.4232724 0.4650327 0.4851109 0.4867386 0.4989962 0.5086495 0.5118647 0.5245144 0.5507935 0.5535577 0.6481907 0.7007309 0.7822916 0.8117142 0.8575886 0.9195095 0.9317846 0.9415532 1.0553885 1.0651360 1.2069600 1.2770735 1.2817650 1.2837900 1.2940645 1.3443473 1.3638420 1.4004271 1.4364269 1.4434037 1.4675976 1.5126203 1.5458093 1.5468835 1.5736090 1.6032604 1.6585787 1.7271043 1.7747912 1.8182916 1.8597404 1.8644849 1.8711066 1.9412214 1.9436600 1.9520214 1.9546595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15804 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141407 -6.5141377 -6.5140927 -6.5140861 -6.5119939 -6.5119833 -6.5116699 -6.5116659 -6.5045745 -6.5045729 -6.5045557 -6.5044680 -5.7619078 -5.7619028 -3.3039843 -3.3039756 -3.2772032 -3.2771985 -3.2564985 -3.2564978 -1.5149552 -1.5143857 -1.5098847 -1.5084854 -1.5082374 -1.5081888 -1.5063627 -1.5053504 -1.5029117 -1.5028308 -1.5027566 -1.5026915 -1.5022588 -1.5022345 -1.5017396 -1.5016025 -1.4995626 -1.4980190 -1.4976449 -1.4963100 -0.2967725 -0.1029114 -0.0796798 -0.0480077 0.1972598 0.2746052 0.3428790 0.3933834 0.4234069 0.4650891 0.4845792 0.4866493 0.4990079 0.5086016 0.5118583 0.5244982 0.5506903 0.5535521 0.6479668 0.7007307 0.7816064 0.8110911 0.8567611 0.9194446 0.9317389 0.9416750 1.0555444 1.0644325 1.2063808 1.2769381 1.2813962 1.2832800 1.2934881 1.3444433 1.3645957 1.4005535 1.4364087 1.4436206 1.4677275 1.5129232 1.5468125 1.5468817 1.5745518 1.6042324 1.6578061 1.7266573 1.7758697 1.8184696 1.8593307 1.8656662 1.8703253 1.9420045 1.9435887 1.9514281 1.9544131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15859 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141409 -6.5141379 -6.5140930 -6.5140863 -6.5119939 -6.5119833 -6.5116698 -6.5116659 -6.5045744 -6.5045728 -6.5045556 -6.5044681 -5.7619077 -5.7619027 -3.3039860 -3.3039774 -3.2772031 -3.2771983 -3.2564984 -3.2564977 -1.5149455 -1.5143769 -1.5098889 -1.5084905 -1.5082240 -1.5081758 -1.5063662 -1.5053546 -1.5029111 -1.5028265 -1.5027601 -1.5026952 -1.5022549 -1.5022362 -1.5017419 -1.5016070 -1.4995613 -1.4980189 -1.4976433 -1.4963099 -0.2965859 -0.1027624 -0.0795189 -0.0478587 0.1974591 0.2747560 0.3429136 0.3934279 0.4235417 0.4651457 0.4840453 0.4865594 0.4990194 0.5085539 0.5118519 0.5244819 0.5505860 0.5535465 0.6477451 0.7007307 0.7809222 0.8104672 0.8559343 0.9193811 0.9316924 0.9417966 1.0557008 1.0637288 1.2058009 1.2768056 1.2810123 1.2827680 1.2929122 1.3445414 1.3653633 1.4006804 1.4363934 1.4438382 1.4678578 1.5132242 1.5467405 1.5479557 1.5754934 1.6052081 1.6570338 1.7262103 1.7769489 1.8186333 1.8589152 1.8668477 1.8695415 1.9427938 1.9435291 1.9508352 1.9541588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15914 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141410 -6.5141381 -6.5140932 -6.5140865 -6.5119939 -6.5119833 -6.5116698 -6.5116659 -6.5045743 -6.5045727 -6.5045556 -6.5044681 -5.7619076 -5.7619026 -3.3039878 -3.3039791 -3.2772029 -3.2771982 -3.2564982 -3.2564975 -1.5149358 -1.5143680 -1.5098930 -1.5084956 -1.5082106 -1.5081628 -1.5063697 -1.5053588 -1.5029105 -1.5028221 -1.5027637 -1.5026989 -1.5022509 -1.5022380 -1.5017442 -1.5016116 -1.4995600 -1.4980187 -1.4976418 -1.4963098 -0.2963987 -0.1026130 -0.0793576 -0.0477092 0.1976591 0.2749072 0.3429483 0.3934725 0.4236767 0.4652024 0.4835092 0.4864690 0.4990307 0.5085063 0.5118455 0.5244654 0.5504808 0.5535410 0.6475257 0.7007308 0.7802388 0.8098427 0.8551081 0.9193190 0.9316452 0.9419180 1.0558574 1.0630249 1.2052204 1.2766760 1.2806138 1.2822542 1.2923369 1.3446416 1.3661442 1.4008077 1.4363809 1.4440564 1.4679886 1.5135232 1.5466676 1.5490312 1.5764336 1.6061875 1.6562620 1.7257634 1.7780286 1.8187827 1.8584940 1.8680294 1.8687555 1.9434812 1.9435891 1.9502427 1.9538965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.15969 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141383 -6.5140934 -6.5140868 -6.5119938 -6.5119832 -6.5116698 -6.5116658 -6.5045742 -6.5045726 -6.5045555 -6.5044682 -5.7619075 -5.7619025 -3.3039896 -3.3039809 -3.2772027 -3.2771980 -3.2564981 -3.2564974 -1.5149260 -1.5143591 -1.5098972 -1.5085007 -1.5081971 -1.5081497 -1.5063733 -1.5053630 -1.5029099 -1.5028177 -1.5027673 -1.5027025 -1.5022469 -1.5022397 -1.5017464 -1.5016161 -1.4995587 -1.4980186 -1.4976402 -1.4963097 -0.2962109 -0.1024631 -0.0791957 -0.0475593 0.1978597 0.2750589 0.3429828 0.3935170 0.4238119 0.4652593 0.4829708 0.4863779 0.4990418 0.5084588 0.5118392 0.5244487 0.5503745 0.5535354 0.6473085 0.7007310 0.7795564 0.8092176 0.8542827 0.9192583 0.9315971 0.9420392 1.0560143 1.0623210 1.2046393 1.2765492 1.2802013 1.2817387 1.2917624 1.3447439 1.3669379 1.4009354 1.4363712 1.4442752 1.4681200 1.5138203 1.5465938 1.5501082 1.5773722 1.6071704 1.6554907 1.7253167 1.7791089 1.8189177 1.8580672 1.8679674 1.8692113 1.9434448 1.9443901 1.9496508 1.9536262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.16024 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141413 -6.5141385 -6.5140937 -6.5140870 -6.5119938 -6.5119832 -6.5116697 -6.5116658 -6.5045741 -6.5045725 -6.5045555 -6.5044682 -5.7619074 -5.7619024 -3.3039913 -3.3039827 -3.2772026 -3.2771978 -3.2564979 -3.2564973 -1.5149162 -1.5143502 -1.5099013 -1.5085058 -1.5081837 -1.5081367 -1.5063768 -1.5053672 -1.5029094 -1.5028132 -1.5027709 -1.5027061 -1.5022429 -1.5022415 -1.5017487 -1.5016207 -1.4995573 -1.4980184 -1.4976386 -1.4963096 -0.2960224 -0.1023128 -0.0790333 -0.0474088 0.1980610 0.2752109 0.3430174 0.3935615 0.4239474 0.4653163 0.4824302 0.4862864 0.4990527 0.5084114 0.5118329 0.5244318 0.5502672 0.5535299 0.6470937 0.7007314 0.7788748 0.8085919 0.8534581 0.9191989 0.9315483 0.9421602 1.0561715 1.0616169 1.2040577 1.2764251 1.2797752 1.2812215 1.2911885 1.3448482 1.3677439 1.4010636 1.4363644 1.4444946 1.4682519 1.5141156 1.5465191 1.5511867 1.5783091 1.6081568 1.6547199 1.7248706 1.7801897 1.8190383 1.8576350 1.8671773 1.8703932 1.9434199 1.9451966 1.9490594 1.9533480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.16079 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141415 -6.5141387 -6.5140939 -6.5140872 -6.5119938 -6.5119832 -6.5116697 -6.5116658 -6.5045740 -6.5045724 -6.5045555 -6.5044683 -5.7619073 -5.7619023 -3.3039931 -3.3039845 -3.2772024 -3.2771977 -3.2564978 -3.2564971 -1.5149065 -1.5143413 -1.5099055 -1.5085109 -1.5081701 -1.5081236 -1.5063803 -1.5053715 -1.5029089 -1.5028088 -1.5027745 -1.5027097 -1.5022433 -1.5022389 -1.5017509 -1.5016252 -1.4995560 -1.4980183 -1.4976370 -1.4963094 -0.2958332 -0.1021621 -0.0788704 -0.0472579 0.1982629 0.2753633 0.3430518 0.3936060 0.4240830 0.4653735 0.4818875 0.4861942 0.4990634 0.5083642 0.5118266 0.5244147 0.5501589 0.5535243 0.6468810 0.7007319 0.7781943 0.8079656 0.8526342 0.9191408 0.9314986 0.9422811 1.0563291 1.0609128 1.2034755 1.2763038 1.2793361 1.2807027 1.2906153 1.3449545 1.3685617 1.4011922 1.4363604 1.4447147 1.4683843 1.5144091 1.5464434 1.5522666 1.5792441 1.6091468 1.6539497 1.7244250 1.7812711 1.8191446 1.8571975 1.8663854 1.8715753 1.9434064 1.9460086 1.9484686 1.9530619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2355.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.16134 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141416 -6.5141389 -6.5140941 -6.5140875 -6.5119938 -6.5119832 -6.5116697 -6.5116657 -6.5045739 -6.5045724 -6.5045554 -6.5044683 -5.7619072 -5.7619022 -3.3039949 -3.3039863 -3.2772022 -3.2771975 -3.2564976 -3.2564970 -1.5148967 -1.5143323 -1.5099097 -1.5085161 -1.5081566 -1.5081105 -1.5063838 -1.5053757 -1.5029085 -1.5028044 -1.5027781 -1.5027133 -1.5022452 -1.5022348 -1.5017532 -1.5016298 -1.4995547 -1.4980181 -1.4976354 -1.4963093 -0.2956434 -0.1020110 -0.0787070 -0.0471065 0.1984655 0.2755162 0.3430862 0.3936505 0.4242189 0.4654308 0.4813425 0.4861015 0.4990738 0.5083172 0.5118204 0.5243974 0.5500496 0.5535188 0.6466706 0.7007325 0.7775147 0.8073389 0.8518110 0.9190840 0.9314482 0.9424018 1.0564869 1.0602087 1.2028928 1.2761851 1.2788844 1.2801824 1.2900429 1.3450627 1.3693908 1.4013212 1.4363592 1.4449354 1.4685173 1.5147008 1.5463668 1.5533479 1.5801771 1.6101401 1.6531800 1.7239804 1.7823529 1.8192365 1.8567548 1.8655916 1.8727574 1.9434040 1.9468256 1.9478784 1.9527679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16189 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141418 -6.5141391 -6.5140944 -6.5140877 -6.5119938 -6.5119832 -6.5116696 -6.5116657 -6.5045738 -6.5045723 -6.5045554 -6.5044683 -5.7619071 -5.7619021 -3.3039967 -3.3039881 -3.2772021 -3.2771973 -3.2564974 -3.2564968 -1.5148869 -1.5143234 -1.5099138 -1.5085212 -1.5081430 -1.5080973 -1.5063873 -1.5053799 -1.5029080 -1.5027999 -1.5027817 -1.5027168 -1.5022470 -1.5022307 -1.5017554 -1.5016343 -1.4995533 -1.4980180 -1.4976338 -1.4963092 -0.2954530 -0.1018594 -0.0785430 -0.0469546 0.1986688 0.2756695 0.3431205 0.3936950 0.4243549 0.4654883 0.4807954 0.4860082 0.4990840 0.5082703 0.5118142 0.5243800 0.5499392 0.5535134 0.6464625 0.7007333 0.7768361 0.8067117 0.8509886 0.9190284 0.9313968 0.9425222 1.0566451 1.0595045 1.2023097 1.2760692 1.2784206 1.2796606 1.2894713 1.3451727 1.3702307 1.4014507 1.4363608 1.4451567 1.4686509 1.5149908 1.5462891 1.5544305 1.5811079 1.6111368 1.6524110 1.7235367 1.7834351 1.8193141 1.8563070 1.8647962 1.8739395 1.9434128 1.9472889 1.9476477 1.9524661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16244 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141419 -6.5141393 -6.5140946 -6.5140879 -6.5119937 -6.5119832 -6.5116696 -6.5116657 -6.5045737 -6.5045722 -6.5045553 -6.5044684 -5.7619070 -5.7619020 -3.3039985 -3.3039899 -3.2772019 -3.2771971 -3.2564973 -3.2564967 -1.5148770 -1.5143144 -1.5099180 -1.5085264 -1.5081294 -1.5080841 -1.5063908 -1.5053842 -1.5029077 -1.5027955 -1.5027854 -1.5027203 -1.5022489 -1.5022266 -1.5017575 -1.5016389 -1.4995520 -1.4980178 -1.4976322 -1.4963091 -0.2952620 -0.1017074 -0.0783785 -0.0468023 0.1988727 0.2758231 0.3431548 0.3937394 0.4244912 0.4655460 0.4802462 0.4859143 0.4990939 0.5082236 0.5118080 0.5243624 0.5498277 0.5535079 0.6462566 0.7007343 0.7761585 0.8060842 0.8501670 0.9189741 0.9313446 0.9426424 1.0568035 1.0588004 1.2017262 1.2759559 1.2779451 1.2791374 1.2889006 1.3452846 1.3710810 1.4015806 1.4363653 1.4453786 1.4687850 1.5152790 1.5462105 1.5555144 1.5820364 1.6121369 1.6516426 1.7230943 1.7845178 1.8193774 1.8558544 1.8639993 1.8751217 1.9434324 1.9467001 1.9484747 1.9521565 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16300 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141421 -6.5141395 -6.5140948 -6.5140881 -6.5119937 -6.5119832 -6.5116696 -6.5116656 -6.5045737 -6.5045721 -6.5045553 -6.5044684 -5.7619069 -5.7619019 -3.3040002 -3.3039917 -3.2772017 -3.2771970 -3.2564971 -3.2564965 -1.5148672 -1.5143054 -1.5099222 -1.5085316 -1.5081158 -1.5080709 -1.5063944 -1.5053884 -1.5029073 -1.5027910 -1.5027890 -1.5027237 -1.5022508 -1.5022225 -1.5017597 -1.5016434 -1.4995506 -1.4980176 -1.4976306 -1.4963090 -0.2950703 -0.1015549 -0.0782134 -0.0466494 0.1990772 0.2759772 0.3431889 0.3937839 0.4246277 0.4656038 0.4796949 0.4858199 0.4991036 0.5081771 0.5118018 0.5243445 0.5497153 0.5535024 0.6460528 0.7007353 0.7754819 0.8054562 0.8493461 0.9189208 0.9312915 0.9427625 1.0569623 1.0580962 1.2011423 1.2758453 1.2774584 1.2786129 1.2883307 1.3453982 1.3719413 1.4017109 1.4363725 1.4456012 1.4689197 1.5155656 1.5461309 1.5565996 1.5829624 1.6131402 1.6508750 1.7226534 1.7856009 1.8194265 1.8553970 1.8632009 1.8763038 1.9434627 1.9461121 1.9493063 1.9518393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.16355 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141422 -6.5141397 -6.5140951 -6.5140884 -6.5119937 -6.5119831 -6.5116695 -6.5116656 -6.5045736 -6.5045720 -6.5045553 -6.5044685 -5.7619068 -5.7619018 -3.3040020 -3.3039935 -3.2772016 -3.2771968 -3.2564970 -3.2564964 -1.5148573 -1.5142964 -1.5099264 -1.5085368 -1.5081021 -1.5080577 -1.5063979 -1.5053927 -1.5029071 -1.5027927 -1.5027865 -1.5027271 -1.5022527 -1.5022183 -1.5017619 -1.5016480 -1.4995493 -1.4980175 -1.4976290 -1.4963089 -0.2948780 -0.1014021 -0.0780478 -0.0464961 0.1992824 0.2761317 0.3432231 0.3938283 0.4247643 0.4656618 0.4791415 0.4857249 0.4991130 0.5081307 0.5117956 0.5243265 0.5496017 0.5534970 0.6458513 0.7007365 0.7748064 0.8048279 0.8485260 0.9188688 0.9312376 0.9428822 1.0571213 1.0573921 1.2005581 1.2757372 1.2769609 1.2780872 1.2877617 1.3455136 1.3728111 1.4018416 1.4363825 1.4458243 1.4690551 1.5158505 1.5460503 1.5576860 1.5838857 1.6141468 1.6501080 1.7222140 1.7866844 1.8194615 1.8549349 1.8624011 1.8774858 1.9435036 1.9455249 1.9501424 1.9515144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16410 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141424 -6.5141399 -6.5140953 -6.5140886 -6.5119937 -6.5119831 -6.5116695 -6.5116655 -6.5045735 -6.5045719 -6.5045552 -6.5044685 -5.7619067 -5.7619017 -3.3040038 -3.3039953 -3.2772014 -3.2771966 -3.2564968 -3.2564962 -1.5148475 -1.5142874 -1.5099306 -1.5085419 -1.5080885 -1.5080444 -1.5064014 -1.5053970 -1.5029068 -1.5027964 -1.5027820 -1.5027304 -1.5022547 -1.5022141 -1.5017640 -1.5016526 -1.4995479 -1.4980173 -1.4976273 -1.4963087 -0.2946851 -0.1012488 -0.0778817 -0.0463423 0.1994883 0.2762865 0.3432571 0.3938727 0.4249011 0.4657200 0.4785860 0.4856293 0.4991221 0.5080845 0.5117895 0.5243083 0.5494871 0.5534916 0.6456520 0.7007378 0.7741319 0.8041994 0.8477068 0.9188178 0.9311827 0.9430018 1.0566881 1.0572806 1.1999735 1.2756317 1.2764530 1.2775603 1.2871936 1.3456307 1.3736900 1.4019728 1.4363954 1.4460481 1.4691910 1.5161337 1.5459686 1.5587736 1.5848061 1.6151566 1.6493419 1.7217765 1.7877682 1.8194824 1.8544682 1.8616000 1.8786678 1.9435548 1.9449385 1.9509830 1.9511821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16465 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141440 -6.5141401 -6.5140955 -6.5140894 -6.5119937 -6.5119833 -6.5116742 -6.5116712 -6.5045778 -6.5045729 -6.5045555 -6.5044689 -5.7619066 -5.7619016 -3.3040056 -3.3039971 -3.2772012 -3.2771974 -3.2564971 -3.2564961 -1.5148809 -1.5143744 -1.5099377 -1.5085522 -1.5080762 -1.5080312 -1.5064128 -1.5054293 -1.5029152 -1.5028002 -1.5027847 -1.5027347 -1.5023683 -1.5022699 -1.5017942 -1.5016614 -1.4995509 -1.4980218 -1.4976314 -1.4963134 -0.2944915 -0.1010954 -0.0777151 -0.0461881 0.1996948 0.2764409 0.3432910 0.3939170 0.4250360 0.4657781 0.4780283 0.4855324 0.4991301 0.5080376 0.5117829 0.5242897 0.5493678 0.5534840 0.6454531 0.7007274 0.7734563 0.8035704 0.8468862 0.9187674 0.9311237 0.9431210 1.0559827 1.0574402 1.1993887 1.2755280 1.2759324 1.2770322 1.2866265 1.3457494 1.3745605 1.4020997 1.4364102 1.4462723 1.4693102 1.5164075 1.5458856 1.5598622 1.5857234 1.6161693 1.6485749 1.7213208 1.7888464 1.8194690 1.8539647 1.8607358 1.8798495 1.9436138 1.9441575 1.9508152 1.9518276 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16520 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141442 -6.5141403 -6.5140958 -6.5140897 -6.5119937 -6.5119833 -6.5116742 -6.5116711 -6.5045777 -6.5045728 -6.5045555 -6.5044689 -5.7619065 -5.7619015 -3.3040075 -3.3039989 -3.2772011 -3.2771972 -3.2564969 -3.2564959 -1.5148711 -1.5143656 -1.5099419 -1.5085575 -1.5080625 -1.5080179 -1.5064163 -1.5054335 -1.5029152 -1.5028039 -1.5027802 -1.5027379 -1.5023642 -1.5022720 -1.5017960 -1.5016660 -1.4995495 -1.4980217 -1.4976298 -1.4963133 -0.2942973 -0.1009412 -0.0775480 -0.0460333 0.1999020 0.2765965 0.3433249 0.3939614 0.4251732 0.4658366 0.4774687 0.4854356 0.4991386 0.5079918 0.5117768 0.5242711 0.5492510 0.5534786 0.6452581 0.7007289 0.7727840 0.8029414 0.8460685 0.9187185 0.9310670 0.9432400 1.0552789 1.0576001 1.1988036 1.2754049 1.2754276 1.2765031 1.2860603 1.3458698 1.3754562 1.4022317 1.4364287 1.4464973 1.4694473 1.5166876 1.5458019 1.5609521 1.5866375 1.6171853 1.6478103 1.7208877 1.7899307 1.8194617 1.8534890 1.8599325 1.8810310 1.9435741 1.9436846 1.9504688 1.9526764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16575 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141443 -6.5141405 -6.5140960 -6.5140899 -6.5119937 -6.5119833 -6.5116742 -6.5116711 -6.5045776 -6.5045727 -6.5045554 -6.5044689 -5.7619064 -5.7619014 -3.3040093 -3.3040007 -3.2772009 -3.2771970 -3.2564968 -3.2564958 -1.5148613 -1.5143569 -1.5099462 -1.5085627 -1.5080487 -1.5080046 -1.5064198 -1.5054377 -1.5029152 -1.5028076 -1.5027757 -1.5027409 -1.5023600 -1.5022742 -1.5017979 -1.5016705 -1.4995481 -1.4980215 -1.4976282 -1.4963132 -0.2941024 -0.1007867 -0.0773803 -0.0458781 0.2001098 0.2767526 0.3433587 0.3940057 0.4253106 0.4658952 0.4769072 0.4853383 0.4991469 0.5079462 0.5117707 0.5242523 0.5491332 0.5534732 0.6450654 0.7007306 0.7721128 0.8023121 0.8452517 0.9186706 0.9310093 0.9433588 1.0545753 1.0577603 1.1982184 1.2748680 1.2753296 1.2759730 1.2854952 1.3459918 1.3763598 1.4023642 1.4364500 1.4467229 1.4695850 1.5169662 1.5457170 1.5620430 1.5875482 1.6182043 1.6470467 1.7204570 1.7910153 1.8194405 1.8530091 1.8591281 1.8822124 1.9429918 1.9437650 1.9501152 1.9535292 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)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16630 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141445 -6.5141407 -6.5140963 -6.5140901 -6.5119937 -6.5119833 -6.5116742 -6.5116711 -6.5045775 -6.5045727 -6.5045554 -6.5044690 -5.7619063 -5.7619013 -3.3040111 -3.3040025 -3.2772007 -3.2771968 -3.2564966 -3.2564956 -1.5148514 -1.5143481 -1.5099504 -1.5085679 -1.5080349 -1.5079912 -1.5064233 -1.5054419 -1.5029153 -1.5028114 -1.5027712 -1.5027440 -1.5023559 -1.5022764 -1.5017997 -1.5016751 -1.4995468 -1.4980214 -1.4976265 -1.4963131 -0.2939069 -0.1006317 -0.0772121 -0.0457224 0.2003182 0.2769090 0.3433924 0.3940501 0.4254481 0.4659540 0.4763436 0.4852404 0.4991549 0.5079008 0.5117646 0.5242333 0.5490142 0.5534678 0.6448748 0.7007324 0.7714428 0.8016827 0.8444357 0.9186237 0.9309506 0.9434773 1.0538718 1.0579208 1.1976330 1.2743223 1.2752341 1.2754419 1.2849312 1.3461153 1.3772709 1.4024971 1.4364742 1.4469491 1.4697234 1.5172433 1.5456311 1.5631349 1.5884552 1.6192264 1.6462839 1.7200290 1.7921001 1.8194057 1.8525251 1.8583227 1.8833934 1.9424106 1.9438547 1.9497545 1.9543859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16685 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141446 -6.5141409 -6.5140965 -6.5140904 -6.5119936 -6.5119833 -6.5116741 -6.5116711 -6.5045774 -6.5045726 -6.5045553 -6.5044690 -5.7619062 -5.7619012 -3.3040129 -3.3040044 -3.2772005 -3.2771967 -3.2564965 -3.2564955 -1.5148416 -1.5143392 -1.5099546 -1.5085732 -1.5080211 -1.5079778 -1.5064268 -1.5054462 -1.5029155 -1.5028152 -1.5027667 -1.5027469 -1.5023517 -1.5022786 -1.5018014 -1.5016797 -1.4995454 -1.4980212 -1.4976249 -1.4963130 -0.2937108 -0.1004763 -0.0770434 -0.0455663 0.2005274 0.2770658 0.3434261 0.3940943 0.4255858 0.4660129 0.4757781 0.4851419 0.4991626 0.5078557 0.5117585 0.5242140 0.5488941 0.5534624 0.6446864 0.7007343 0.7707739 0.8010532 0.8436205 0.9185777 0.9308909 0.9435955 1.0531685 1.0580815 1.1970474 1.2737678 1.2749099 1.2751410 1.2843682 1.3462404 1.3781892 1.4026305 1.4365012 1.4471759 1.4698624 1.5175189 1.5455440 1.5642279 1.5893584 1.6202514 1.6455221 1.7196039 1.7931851 1.8193574 1.8520371 1.8575164 1.8845741 1.9418306 1.9439534 1.9493868 1.9552463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16740 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141411 -6.5140967 -6.5140906 -6.5119936 -6.5119832 -6.5116741 -6.5116710 -6.5045773 -6.5045725 -6.5045553 -6.5044691 -5.7619061 -5.7619011 -3.3040147 -3.3040062 -3.2772004 -3.2771965 -3.2564963 -3.2564953 -1.5148318 -1.5143304 -1.5099588 -1.5085785 -1.5080072 -1.5079644 -1.5064304 -1.5054504 -1.5029157 -1.5028189 -1.5027622 -1.5027497 -1.5023474 -1.5022809 -1.5018032 -1.5016842 -1.4995440 -1.4980211 -1.4976233 -1.4963129 -0.2935141 -0.1003205 -0.0768741 -0.0454096 0.2007371 0.2772230 0.3434596 0.3941386 0.4257236 0.4660720 0.4752107 0.4850428 0.4991700 0.5078108 0.5117524 0.5241946 0.5487729 0.5534571 0.6445001 0.7007364 0.7701062 0.8004236 0.8428062 0.9185326 0.9308303 0.9437134 1.0524654 1.0582425 1.1964618 1.2732051 1.2743771 1.2750503 1.2838063 1.3463669 1.3791143 1.4027642 1.4365311 1.4474033 1.4700020 1.5177931 1.5454558 1.5653218 1.5902576 1.6212793 1.6447613 1.7191820 1.7942702 1.8192955 1.8515453 1.8567092 1.8857543 1.9412519 1.9440607 1.9490124 1.9561103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16795 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141413 -6.5140970 -6.5140908 -6.5119936 -6.5119832 -6.5116741 -6.5116710 -6.5045772 -6.5045724 -6.5045553 -6.5044691 -5.7619060 -5.7619010 -3.3040165 -3.3040080 -3.2772002 -3.2771963 -3.2564962 -3.2564952 -1.5148219 -1.5143216 -1.5099630 -1.5085837 -1.5079934 -1.5079510 -1.5064339 -1.5054546 -1.5029161 -1.5028228 -1.5027577 -1.5027525 -1.5023432 -1.5022832 -1.5018049 -1.5016888 -1.4995426 -1.4980209 -1.4976216 -1.4963127 -0.2933167 -0.1001643 -0.0767043 -0.0452525 0.2009475 0.2773806 0.3434931 0.3941828 0.4258617 0.4661313 0.4746413 0.4849432 0.4991770 0.5077661 0.5117463 0.5241749 0.5486506 0.5534517 0.6443159 0.7007385 0.7694397 0.7997940 0.8419928 0.9184883 0.9307686 0.9438310 1.0517626 1.0584038 1.1958761 1.2726344 1.2738436 1.2749620 1.2832455 1.3464949 1.3800459 1.4028985 1.4365640 1.4476312 1.4701423 1.5180659 1.5453665 1.5664166 1.5911525 1.6223102 1.6440015 1.7187635 1.7953555 1.8192204 1.8510497 1.8559012 1.8869341 1.9406746 1.9441765 1.9486312 1.9569778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16850 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141415 -6.5140972 -6.5140911 -6.5119936 -6.5119832 -6.5116740 -6.5116710 -6.5045771 -6.5045723 -6.5045552 -6.5044692 -5.7619059 -5.7619009 -3.3040183 -3.3040099 -3.2772000 -3.2771961 -3.2564960 -3.2564950 -1.5148120 -1.5143127 -1.5099673 -1.5085890 -1.5079795 -1.5079375 -1.5064374 -1.5054588 -1.5029165 -1.5028266 -1.5027552 -1.5027531 -1.5023389 -1.5022855 -1.5018067 -1.5016934 -1.4995412 -1.4980208 -1.4976200 -1.4963126 -0.2931187 -0.1000077 -0.0765340 -0.0450949 0.2011586 0.2775386 0.3435265 0.3942270 0.4259998 0.4661907 0.4740700 0.4848429 0.4991837 0.5077216 0.5117402 0.5241551 0.5485272 0.5534464 0.6441339 0.7007408 0.7687743 0.7991643 0.8411802 0.9184449 0.9307058 0.9439483 1.0510600 1.0585654 1.1952904 1.2720560 1.2733093 1.2748761 1.2826860 1.3466243 1.3809836 1.4030331 1.4365997 1.4478598 1.4702833 1.5183374 1.5452760 1.5675123 1.5920430 1.6233438 1.6432428 1.7183486 1.7964408 1.8191321 1.8505504 1.8550925 1.8881132 1.9400989 1.9443004 1.9482435 1.9578486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16905 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141452 -6.5141417 -6.5140974 -6.5140913 -6.5119935 -6.5119832 -6.5116740 -6.5116709 -6.5045770 -6.5045722 -6.5045552 -6.5044692 -5.7619058 -5.7619008 -3.3040202 -3.3040117 -3.2771998 -3.2771960 -3.2564958 -3.2564949 -1.5148021 -1.5143039 -1.5099715 -1.5085943 -1.5079655 -1.5079240 -1.5064409 -1.5054630 -1.5029170 -1.5028304 -1.5027579 -1.5027486 -1.5023346 -1.5022878 -1.5018084 -1.5016980 -1.4995399 -1.4980207 -1.4976183 -1.4963125 -0.2929200 -0.0998506 -0.0763631 -0.0449368 0.2013703 0.2776969 0.3435598 0.3942712 0.4261381 0.4662503 0.4734969 0.4847421 0.4991901 0.5076774 0.5117341 0.5241350 0.5484026 0.5534410 0.6439539 0.7007432 0.7681102 0.7985347 0.8403685 0.9184024 0.9306421 0.9440653 1.0503577 1.0587272 1.1947046 1.2714702 1.2727744 1.2747925 1.2821275 1.3467552 1.3819271 1.4031682 1.4366384 1.4480890 1.4704249 1.5186074 1.5451844 1.5686089 1.5929287 1.6243803 1.6424851 1.7179376 1.7975262 1.8190307 1.8500475 1.8542830 1.8892917 1.9395247 1.9444320 1.9478493 1.9587228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.16960 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141408 -6.5141355 -6.5140947 -6.5140868 -6.5119934 -6.5119832 -6.5116721 -6.5116707 -6.5045764 -6.5045721 -6.5045548 -6.5044691 -5.7619056 -5.7619007 -3.3040206 -3.3040135 -3.2771997 -3.2771955 -3.2564957 -3.2564947 -1.5146790 -1.5142919 -1.5099702 -1.5085941 -1.5078734 -1.5078609 -1.5063873 -1.5054415 -1.5029155 -1.5028226 -1.5027586 -1.5026941 -1.5023297 -1.5022902 -1.5018100 -1.5016868 -1.4995361 -1.4980205 -1.4976167 -1.4963098 -0.2927206 -0.0996927 -0.0761918 -0.0447783 0.2015832 0.2778558 0.3435936 0.3943159 0.4262789 0.4663107 0.4729262 0.4846423 0.4992017 0.5076355 0.5117281 0.5241147 0.5482804 0.5534357 0.6437762 0.7007463 0.7674480 0.7979069 0.8395657 0.9183606 0.9305793 0.9441821 1.0496608 1.0588902 1.1941228 1.2708795 1.2722611 1.2747130 1.2815713 1.3468938 1.3828766 1.4033040 1.4366803 1.4483200 1.4705774 1.5188766 1.5450932 1.5697187 1.5938197 1.6254210 1.6417483 1.7175308 1.7986871 1.8189201 1.8495678 1.8534751 1.8904719 1.9389529 1.9445718 1.9474868 1.9596911 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17015 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141410 -6.5141356 -6.5140950 -6.5140870 -6.5119934 -6.5119832 -6.5116721 -6.5116707 -6.5045763 -6.5045720 -6.5045548 -6.5044692 -5.7619055 -5.7619006 -3.3040224 -3.3040154 -3.2771995 -3.2771953 -3.2564955 -3.2564946 -1.5146693 -1.5142830 -1.5099745 -1.5085994 -1.5078597 -1.5078473 -1.5063911 -1.5054458 -1.5029161 -1.5028265 -1.5027611 -1.5026894 -1.5023254 -1.5022925 -1.5018117 -1.5016916 -1.4995348 -1.4980204 -1.4976150 -1.4963097 -0.2925207 -0.0995348 -0.0760199 -0.0446193 0.2017962 0.2780149 0.3436268 0.3943599 0.4264175 0.4663706 0.4723493 0.4845403 0.4992072 0.5075919 0.5117220 0.5240942 0.5481536 0.5534304 0.6436005 0.7007489 0.7667864 0.7972774 0.8387558 0.9183196 0.9305134 0.9442984 1.0489591 1.0590526 1.1935372 1.2702796 1.2717250 1.2746340 1.2810154 1.3470273 1.3838308 1.4034399 1.4367250 1.4485503 1.4707203 1.5191441 1.5449991 1.5708169 1.5946954 1.6264629 1.6409929 1.7171283 1.7997724 1.8187932 1.8490585 1.8526644 1.8916487 1.9383823 1.9447177 1.9470793 1.9605719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17070 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141358 -6.5140952 -6.5140873 -6.5119933 -6.5119831 -6.5116721 -6.5116707 -6.5045762 -6.5045719 -6.5045547 -6.5044692 -5.7619054 -5.7619005 -3.3040243 -3.3040172 -3.2771993 -3.2771952 -3.2564953 -3.2564944 -1.5146597 -1.5142741 -1.5099787 -1.5086048 -1.5078459 -1.5078338 -1.5063949 -1.5054501 -1.5029168 -1.5028305 -1.5027635 -1.5026848 -1.5023210 -1.5022950 -1.5018133 -1.5016963 -1.4995334 -1.4980202 -1.4976133 -1.4963096 -0.2923201 -0.0993765 -0.0758475 -0.0444598 0.2020099 0.2781743 0.3436598 0.3944040 0.4265562 0.4664306 0.4717706 0.4844377 0.4992125 0.5075485 0.5117159 0.5240734 0.5480256 0.5534251 0.6434268 0.7007516 0.7661261 0.7966480 0.8379467 0.9182793 0.9304463 0.9444144 1.0482578 1.0592152 1.1929516 1.2696731 1.2711883 1.2745572 1.2804607 1.3471620 1.3847899 1.4035763 1.4367728 1.4487812 1.4708638 1.5194103 1.5449039 1.5719158 1.5955657 1.6275075 1.6402388 1.7167305 1.8008576 1.8186537 1.8485459 1.8518532 1.8928244 1.9378139 1.9448701 1.9466658 1.9614556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17126 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141414 -6.5141360 -6.5140955 -6.5140875 -6.5119933 -6.5119831 -6.5116720 -6.5116706 -6.5045761 -6.5045718 -6.5045547 -6.5044693 -5.7619053 -5.7619004 -3.3040261 -3.3040191 -3.2771991 -3.2771950 -3.2564952 -3.2564943 -1.5146500 -1.5142652 -1.5099830 -1.5086101 -1.5078320 -1.5078202 -1.5063987 -1.5054544 -1.5029177 -1.5028344 -1.5027658 -1.5026802 -1.5023166 -1.5022974 -1.5018150 -1.5017011 -1.4995320 -1.4980201 -1.4976117 -1.4963095 -0.2921190 -0.0992178 -0.0756745 -0.0442998 0.2022242 0.2783342 0.3436927 0.3944480 0.4266950 0.4664909 0.4711901 0.4843345 0.4992173 0.5075054 0.5117097 0.5240524 0.5478964 0.5534198 0.6432552 0.7007545 0.7654671 0.7960188 0.8371386 0.9182397 0.9303782 0.9445299 1.0475569 1.0593781 1.1923662 1.2690602 1.2706512 1.2744826 1.2799073 1.3472980 1.3857535 1.4037132 1.4368238 1.4490128 1.4710080 1.5196752 1.5448074 1.5730154 1.5964304 1.6285547 1.6394858 1.7163376 1.8019427 1.8185020 1.8480300 1.8510415 1.8939989 1.9372476 1.9450288 1.9462465 1.9623422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17181 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141416 -6.5141361 -6.5140957 -6.5140878 -6.5119933 -6.5119831 -6.5116720 -6.5116706 -6.5045760 -6.5045718 -6.5045546 -6.5044693 -5.7619052 -5.7619003 -3.3040280 -3.3040209 -3.2771990 -3.2771948 -3.2564950 -3.2564941 -1.5146404 -1.5142563 -1.5099873 -1.5086154 -1.5078182 -1.5078066 -1.5064025 -1.5054586 -1.5029186 -1.5028384 -1.5027681 -1.5026755 -1.5023121 -1.5022998 -1.5018166 -1.5017058 -1.4995306 -1.4980199 -1.4976100 -1.4963094 -0.2919172 -0.0990587 -0.0755011 -0.0441394 0.2024391 0.2784944 0.3437255 0.3944919 0.4268340 0.4665512 0.4706079 0.4842307 0.4992218 0.5074626 0.5117036 0.5240312 0.5477661 0.5534145 0.6430857 0.7007574 0.7648094 0.7953897 0.8363314 0.9182007 0.9303089 0.9446452 1.0468564 1.0595413 1.1917809 1.2684410 1.2701137 1.2744102 1.2793552 1.3474353 1.3867214 1.4038504 1.4368780 1.4492449 1.4711528 1.5199390 1.5447097 1.5741157 1.5972891 1.6296045 1.6387342 1.7159499 1.8030277 1.8183381 1.8475111 1.8502293 1.8951721 1.9366838 1.9451932 1.9458215 1.9632315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17236 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141418 -6.5141363 -6.5140960 -6.5140880 -6.5119933 -6.5119831 -6.5116720 -6.5116706 -6.5045760 -6.5045717 -6.5045546 -6.5044694 -5.7619051 -5.7619002 -3.3040298 -3.3040228 -3.2771988 -3.2771946 -3.2564949 -3.2564940 -1.5146307 -1.5142474 -1.5099915 -1.5086207 -1.5078043 -1.5077929 -1.5064062 -1.5054629 -1.5029196 -1.5028424 -1.5027702 -1.5026709 -1.5023077 -1.5023023 -1.5018182 -1.5017105 -1.4995292 -1.4980198 -1.4976083 -1.4963092 -0.2917147 -0.0988992 -0.0753271 -0.0439785 0.2026547 0.2786549 0.3437583 0.3945358 0.4269730 0.4666118 0.4700239 0.4841263 0.4992258 0.5074202 0.5116975 0.5240097 0.5476346 0.5534092 0.6429181 0.7007605 0.7641530 0.7947609 0.8355251 0.9181624 0.9302385 0.9447600 1.0461563 1.0597047 1.1911959 1.2678160 1.2695758 1.2743400 1.2788044 1.3475738 1.3876932 1.4039881 1.4369353 1.4494775 1.4712983 1.5202016 1.5446107 1.5752166 1.5981417 1.6306568 1.6379839 1.7155677 1.8041124 1.8181622 1.8469892 1.8494167 1.8963437 1.9361227 1.9453630 1.9453909 1.9641236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17291 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141420 -6.5141365 -6.5140962 -6.5140883 -6.5119933 -6.5119831 -6.5116719 -6.5116705 -6.5045759 -6.5045716 -6.5045546 -6.5044694 -5.7619050 -5.7619001 -3.3040317 -3.3040247 -3.2771986 -3.2771945 -3.2564947 -3.2564938 -1.5146210 -1.5142385 -1.5099958 -1.5086261 -1.5077904 -1.5077793 -1.5064100 -1.5054672 -1.5029208 -1.5028464 -1.5027722 -1.5026662 -1.5023048 -1.5023032 -1.5018198 -1.5017153 -1.4995278 -1.4980197 -1.4976067 -1.4963091 -0.2915116 -0.0987393 -0.0751526 -0.0438172 0.2028710 0.2788159 0.3437909 0.3945797 0.4271122 0.4666725 0.4694382 0.4840213 0.4992295 0.5073780 0.5116913 0.5239881 0.5475019 0.5534039 0.6427527 0.7007637 0.7634980 0.7941323 0.8347197 0.9181247 0.9301668 0.9448745 1.0454566 1.0598684 1.1906111 1.2671852 1.2690376 1.2742719 1.2782551 1.3477135 1.3886686 1.4041262 1.4369960 1.4497108 1.4714446 1.5204630 1.5445104 1.5763180 1.5989878 1.6317117 1.6372350 1.7151912 1.8051969 1.8179746 1.8464643 1.8486038 1.8975134 1.9355646 1.9449550 1.9455377 1.9650182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17346 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141422 -6.5141367 -6.5140965 -6.5140885 -6.5119932 -6.5119831 -6.5116719 -6.5116705 -6.5045758 -6.5045715 -6.5045545 -6.5044694 -5.7619049 -5.7619000 -3.3040335 -3.3040265 -3.2771984 -3.2771943 -3.2564945 -3.2564936 -1.5146113 -1.5142295 -1.5100001 -1.5086314 -1.5077765 -1.5077656 -1.5064138 -1.5054715 -1.5029221 -1.5028504 -1.5027741 -1.5026615 -1.5023073 -1.5022987 -1.5018213 -1.5017200 -1.4995264 -1.4980195 -1.4976050 -1.4963090 -0.2913079 -0.0985790 -0.0749776 -0.0436554 0.2030878 0.2789771 0.3438234 0.3946235 0.4272515 0.4667334 0.4688508 0.4839157 0.4992327 0.5073361 0.5116851 0.5239661 0.5473680 0.5533986 0.6425892 0.7007669 0.7628443 0.7935040 0.8339153 0.9180876 0.9300940 0.9449885 1.0447574 1.0600323 1.1900265 1.2665488 1.2684991 1.2742059 1.2777071 1.3478544 1.3896474 1.4042648 1.4370601 1.4499446 1.4715915 1.5207233 1.5444088 1.5774200 1.5998271 1.6327690 1.6364874 1.7148208 1.8062810 1.8177754 1.8459366 1.8477905 1.8986811 1.9350097 1.9445137 1.9457169 1.9659153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17401 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141424 -6.5141368 -6.5140967 -6.5140888 -6.5119932 -6.5119830 -6.5116719 -6.5116705 -6.5045757 -6.5045714 -6.5045545 -6.5044695 -5.7619048 -5.7618999 -3.3040354 -3.3040284 -3.2771983 -3.2771941 -3.2564944 -3.2564935 -1.5146015 -1.5142206 -1.5100044 -1.5086368 -1.5077626 -1.5077519 -1.5064176 -1.5054758 -1.5029235 -1.5028544 -1.5027758 -1.5026568 -1.5023099 -1.5022942 -1.5018229 -1.5017248 -1.4995249 -1.4980194 -1.4976033 -1.4963089 -0.2911036 -0.0984183 -0.0748020 -0.0434931 0.2033054 0.2791388 0.3438558 0.3946672 0.4273909 0.4667944 0.4682617 0.4838095 0.4992355 0.5072945 0.5116789 0.5239439 0.5472329 0.5533933 0.6424278 0.7007703 0.7621921 0.7928760 0.8331118 0.9180511 0.9300200 0.9451022 1.0440588 1.0601964 1.1894422 1.2659071 1.2679604 1.2741421 1.2771605 1.3479965 1.3906293 1.4044038 1.4371277 1.4501790 1.4717391 1.5209824 1.5443059 1.5785225 1.6006594 1.6338287 1.6357413 1.7144568 1.8073648 1.8175648 1.8454061 1.8469769 1.8998463 1.9344585 1.9440673 1.9459001 1.9668149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17456 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141427 -6.5141370 -6.5140970 -6.5140890 -6.5119932 -6.5119830 -6.5116719 -6.5116704 -6.5045756 -6.5045713 -6.5045544 -6.5044695 -5.7619046 -5.7618998 -3.3040373 -3.3040303 -3.2771981 -3.2771939 -3.2564942 -3.2564933 -1.5145918 -1.5142116 -1.5100086 -1.5086421 -1.5077486 -1.5077381 -1.5064214 -1.5054801 -1.5029250 -1.5028584 -1.5027775 -1.5026521 -1.5023125 -1.5022897 -1.5018244 -1.5017295 -1.4995235 -1.4980193 -1.4976016 -1.4963087 -0.2908986 -0.0982572 -0.0746260 -0.0433303 0.2035236 0.2793008 0.3438881 0.3947109 0.4275303 0.4668556 0.4676709 0.4837027 0.4992379 0.5072533 0.5116726 0.5239215 0.5470967 0.5533880 0.6422683 0.7007738 0.7615412 0.7922483 0.8323093 0.9180151 0.9299447 0.9452154 1.0433606 1.0603608 1.1888583 1.2652602 1.2674215 1.2740803 1.2766154 1.3481396 1.3916139 1.4045433 1.4371988 1.4504140 1.4718873 1.5212405 1.5442017 1.5796255 1.6014844 1.6348908 1.6349967 1.7140995 1.8084482 1.8173431 1.8448729 1.8461630 1.9010087 1.9339113 1.9436159 1.9460869 1.9677167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17511 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141429 -6.5141372 -6.5140972 -6.5140893 -6.5119932 -6.5119830 -6.5116718 -6.5116704 -6.5045755 -6.5045712 -6.5045544 -6.5044696 -5.7619045 -5.7618997 -3.3040391 -3.3040321 -3.2771979 -3.2771938 -3.2564941 -3.2564932 -1.5145820 -1.5142027 -1.5100129 -1.5086475 -1.5077346 -1.5077244 -1.5064252 -1.5054844 -1.5029266 -1.5028625 -1.5027790 -1.5026474 -1.5023151 -1.5022851 -1.5018259 -1.5017343 -1.4995221 -1.4980191 -1.4975999 -1.4963086 -0.2906930 -0.0980957 -0.0744494 -0.0431671 0.2037424 0.2794631 0.3439203 0.3947546 0.4276699 0.4669170 0.4670786 0.4835953 0.4992398 0.5072125 0.5116664 0.5238988 0.5469592 0.5533827 0.6421108 0.7007774 0.7608917 0.7916210 0.8315078 0.9179796 0.9298682 0.9453283 1.0426630 1.0605255 1.1882747 1.2646084 1.2668825 1.2740206 1.2760717 1.3482839 1.3926010 1.4046832 1.4372736 1.4506496 1.4720363 1.5214975 1.5440961 1.5807288 1.6023017 1.6342536 1.6359553 1.7137491 1.8095311 1.8171105 1.8443371 1.8453490 1.9021678 1.9333687 1.9431596 1.9462767 1.9686209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17566 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141431 -6.5141373 -6.5140975 -6.5140895 -6.5119931 -6.5119830 -6.5116718 -6.5116704 -6.5045754 -6.5045711 -6.5045543 -6.5044696 -5.7619044 -5.7618996 -3.3040410 -3.3040340 -3.2771977 -3.2771936 -3.2564939 -3.2564930 -1.5145723 -1.5141937 -1.5100172 -1.5086529 -1.5077206 -1.5077106 -1.5064290 -1.5054887 -1.5029283 -1.5028665 -1.5027805 -1.5026427 -1.5023177 -1.5022805 -1.5018274 -1.5017390 -1.4995207 -1.4980190 -1.4975982 -1.4963085 -0.2904868 -0.0979338 -0.0742723 -0.0430034 0.2039618 0.2796258 0.3439524 0.3947982 0.4278095 0.4664846 0.4669785 0.4834873 0.4992413 0.5071719 0.5116601 0.5238759 0.5468206 0.5533774 0.6419553 0.7007811 0.7602437 0.7909941 0.8307072 0.9179445 0.9297905 0.9454407 1.0419659 1.0606904 1.1876914 1.2639517 1.2663433 1.2739629 1.2755295 1.3484293 1.3935902 1.4048235 1.4373522 1.4508857 1.4721860 1.5217535 1.5439892 1.5818326 1.6031111 1.6335121 1.6370221 1.7134061 1.8106135 1.8168671 1.8437987 1.8445347 1.9033230 1.9328314 1.9426986 1.9464690 1.9695271 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17621 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141433 -6.5141375 -6.5140977 -6.5140898 -6.5119931 -6.5119830 -6.5116718 -6.5116703 -6.5045753 -6.5045710 -6.5045543 -6.5044697 -5.7619043 -5.7618995 -3.3040429 -3.3040359 -3.2771975 -3.2771934 -3.2564937 -3.2564929 -1.5145625 -1.5141847 -1.5100215 -1.5086582 -1.5077066 -1.5076968 -1.5064328 -1.5054931 -1.5029302 -1.5028706 -1.5027818 -1.5026380 -1.5023203 -1.5022759 -1.5018288 -1.5017438 -1.4995192 -1.4980189 -1.4975965 -1.4963084 -0.2902799 -0.0977714 -0.0740947 -0.0428392 0.2041819 0.2797888 0.3439844 0.3948417 0.4279493 0.4658890 0.4670402 0.4833787 0.4992423 0.5071318 0.5116538 0.5238527 0.5466807 0.5533722 0.6418018 0.7007849 0.7595971 0.7903676 0.8299076 0.9179100 0.9297114 0.9455526 1.0412694 1.0608555 1.1871086 1.2632904 1.2658041 1.2739073 1.2749889 1.3485757 1.3945813 1.4049642 1.4374347 1.4511224 1.4723363 1.5220084 1.5438809 1.5829366 1.6039122 1.6327722 1.6380911 1.7130708 1.8116953 1.8166132 1.8432579 1.8437204 1.9044736 1.9323001 1.9422330 1.9466634 1.9704354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17676 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141435 -6.5141377 -6.5140980 -6.5140900 -6.5119931 -6.5119830 -6.5116717 -6.5116703 -6.5045752 -6.5045709 -6.5045542 -6.5044697 -5.7619042 -5.7618994 -3.3040448 -3.3040378 -3.2771974 -3.2771932 -3.2564936 -3.2564927 -1.5145527 -1.5141757 -1.5100258 -1.5086636 -1.5076925 -1.5076830 -1.5064366 -1.5054974 -1.5029322 -1.5028746 -1.5027830 -1.5026333 -1.5023230 -1.5022713 -1.5018303 -1.5017485 -1.4995178 -1.4980187 -1.4975948 -1.4963082 -0.2900724 -0.0976087 -0.0739165 -0.0426746 0.2044027 0.2799522 0.3440162 0.3948851 0.4280891 0.4652918 0.4671021 0.4832695 0.4992429 0.5070920 0.5116474 0.5238293 0.5465396 0.5533669 0.6416502 0.7007888 0.7589520 0.7897416 0.8291090 0.9178758 0.9296311 0.9456641 1.0405736 1.0610209 1.1865263 1.2626246 1.2652649 1.2738536 1.2744497 1.3487231 1.3955739 1.4051054 1.4375211 1.4513597 1.4724874 1.5222624 1.5437712 1.5840410 1.6047047 1.6320340 1.6391624 1.7127434 1.8127764 1.8163491 1.8427147 1.8429059 1.9056186 1.9317757 1.9417630 1.9468593 1.9713458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17731 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141437 -6.5141378 -6.5140982 -6.5140903 -6.5119931 -6.5119829 -6.5116717 -6.5116703 -6.5045751 -6.5045709 -6.5045542 -6.5044698 -5.7619041 -5.7618993 -3.3040466 -3.3040397 -3.2771972 -3.2771931 -3.2564934 -3.2564926 -1.5145429 -1.5141667 -1.5100301 -1.5086690 -1.5076784 -1.5076691 -1.5064404 -1.5055017 -1.5029343 -1.5028787 -1.5027840 -1.5026285 -1.5023257 -1.5022667 -1.5018317 -1.5017533 -1.4995164 -1.4980186 -1.4975931 -1.4963081 -0.2898643 -0.0974456 -0.0737379 -0.0425095 0.2046241 0.2801159 0.3440479 0.3949285 0.4282289 0.4646931 0.4671641 0.4831597 0.4992430 0.5070526 0.5116410 0.5238056 0.5463973 0.5533616 0.6415005 0.7007928 0.7583084 0.7891160 0.8283115 0.9178421 0.9295494 0.9457751 1.0398784 1.0611865 1.1859444 1.2619545 1.2647257 1.2738019 1.2739122 1.3488716 1.3965676 1.4052471 1.4376118 1.4515975 1.4726392 1.5225154 1.5436600 1.5851456 1.6054883 1.6312975 1.6402359 1.7124243 1.8138568 1.8160748 1.8420914 1.8421692 1.9067571 1.9312594 1.9412885 1.9470563 1.9722580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17786 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141439 -6.5141380 -6.5140985 -6.5140905 -6.5119931 -6.5119829 -6.5116717 -6.5116702 -6.5045750 -6.5045708 -6.5045542 -6.5044698 -5.7619040 -5.7618992 -3.3040485 -3.3040416 -3.2771970 -3.2771929 -3.2564933 -3.2564924 -1.5145331 -1.5141577 -1.5100344 -1.5086744 -1.5076643 -1.5076552 -1.5064442 -1.5055060 -1.5029365 -1.5028828 -1.5027850 -1.5026238 -1.5023284 -1.5022620 -1.5018331 -1.5017580 -1.4995149 -1.4980185 -1.4975914 -1.4963080 -0.2896556 -0.0972822 -0.0735587 -0.0423440 0.2048461 0.2802799 0.3440795 0.3949718 0.4283688 0.4640929 0.4672263 0.4830493 0.4992425 0.5070135 0.5116346 0.5237816 0.5462538 0.5533564 0.6413528 0.7007969 0.7576663 0.7884910 0.8275149 0.9178088 0.9294664 0.9458857 1.0391838 1.0613523 1.1853630 1.2612801 1.2641865 1.2733762 1.2737521 1.3490211 1.3975623 1.4053892 1.4377068 1.4518359 1.4727916 1.5227674 1.5435475 1.5862505 1.6062626 1.6305627 1.6413115 1.7121140 1.8149365 1.8157908 1.8412768 1.8416215 1.9078874 1.9307527 1.9408099 1.9472537 1.9731720 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17841 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141441 -6.5141382 -6.5140987 -6.5140908 -6.5119930 -6.5119829 -6.5116717 -6.5116702 -6.5045749 -6.5045707 -6.5045541 -6.5044699 -5.7619039 -5.7618991 -3.3040504 -3.3040435 -3.2771968 -3.2771927 -3.2564931 -3.2564922 -1.5145233 -1.5141486 -1.5100387 -1.5086798 -1.5076502 -1.5076413 -1.5064481 -1.5055103 -1.5029388 -1.5028869 -1.5027859 -1.5026190 -1.5023312 -1.5022574 -1.5018345 -1.5017628 -1.4995135 -1.4980183 -1.4975897 -1.4963078 -0.2894462 -0.0971183 -0.0733790 -0.0421780 0.2050688 0.2804443 0.3441110 0.3950151 0.4285088 0.4634911 0.4672887 0.4829383 0.4992416 0.5069749 0.5116281 0.5237573 0.5461090 0.5533511 0.6412069 0.7008011 0.7570257 0.7878664 0.8267193 0.9177758 0.9293820 0.9459957 1.0384900 1.0615184 1.1847821 1.2606018 1.2636475 1.2728418 1.2737043 1.3491716 1.3985575 1.4055317 1.4378063 1.4520749 1.4729448 1.5230186 1.5434334 1.5873555 1.6070273 1.6298297 1.6423893 1.7118127 1.8154971 1.8160153 1.8404622 1.8410716 1.9090078 1.9302575 1.9403271 1.9474511 1.9740878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17896 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141443 -6.5141384 -6.5140990 -6.5140910 -6.5119930 -6.5119829 -6.5116716 -6.5116702 -6.5045748 -6.5045706 -6.5045541 -6.5044699 -5.7619038 -5.7618990 -3.3040523 -3.3040454 -3.2771966 -3.2771925 -3.2564929 -3.2564921 -1.5145135 -1.5141396 -1.5100430 -1.5086853 -1.5076360 -1.5076274 -1.5064519 -1.5055147 -1.5029413 -1.5028910 -1.5027866 -1.5026143 -1.5023340 -1.5022527 -1.5018359 -1.5017675 -1.4995120 -1.4980182 -1.4975879 -1.4963077 -0.2892362 -0.0969540 -0.0731988 -0.0420115 0.2052921 0.2806090 0.3441423 0.3950582 0.4286488 0.4628879 0.4673513 0.4828266 0.4992402 0.5069366 0.5116216 0.5237328 0.5459630 0.5533458 0.6410630 0.7008054 0.7563866 0.7872425 0.8259248 0.9177431 0.9292962 0.9461053 1.0377968 1.0616847 1.1842018 1.2599195 1.2631086 1.2723090 1.2736583 1.3493230 1.3995528 1.4056747 1.4379106 1.4523145 1.4730986 1.5232688 1.5433180 1.5884606 1.6077820 1.6290985 1.6434692 1.7115208 1.8151940 1.8170931 1.8396477 1.8405196 1.9101159 1.9297763 1.9398404 1.9476479 1.9750052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.17952 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141445 -6.5141385 -6.5140992 -6.5140913 -6.5119930 -6.5119829 -6.5116716 -6.5116701 -6.5045747 -6.5045705 -6.5045540 -6.5044700 -5.7619037 -5.7618989 -3.3040542 -3.3040473 -3.2771965 -3.2771923 -3.2564928 -3.2564919 -1.5145036 -1.5141306 -1.5100473 -1.5086907 -1.5076218 -1.5076135 -1.5064557 -1.5055190 -1.5029438 -1.5028951 -1.5027872 -1.5026095 -1.5023367 -1.5022480 -1.5018372 -1.5017723 -1.4995106 -1.4980181 -1.4975862 -1.4963076 -0.2890255 -0.0967894 -0.0730181 -0.0418446 0.2055160 0.2807741 0.3441736 0.3951013 0.4287889 0.4622833 0.4674140 0.4827144 0.4992383 0.5068988 0.5116150 0.5237080 0.5458157 0.5533406 0.6409209 0.7008098 0.7557491 0.7866191 0.8251313 0.9177107 0.9292091 0.9462144 1.0371044 1.0618512 1.1836221 1.2592334 1.2625699 1.2717779 1.2736143 1.3494753 1.4005480 1.4058181 1.4380197 1.4525546 1.4732532 1.5235181 1.5432010 1.5895658 1.6085263 1.6283692 1.6445511 1.7112387 1.8148818 1.8181699 1.8388333 1.8399655 1.9112084 1.9293123 1.9393498 1.9478436 1.9759243 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18007 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141447 -6.5141387 -6.5140995 -6.5140915 -6.5119930 -6.5119828 -6.5116716 -6.5116701 -6.5045746 -6.5045704 -6.5045540 -6.5044700 -5.7619036 -5.7618988 -3.3040561 -3.3040492 -3.2771963 -3.2771922 -3.2564926 -3.2564918 -1.5144938 -1.5141215 -1.5100516 -1.5086961 -1.5076076 -1.5075995 -1.5064595 -1.5055233 -1.5029464 -1.5028992 -1.5027878 -1.5026047 -1.5023396 -1.5022432 -1.5018386 -1.5017770 -1.4995091 -1.4980180 -1.4975845 -1.4963074 -0.2888143 -0.0966243 -0.0728368 -0.0416772 0.2057406 0.2809394 0.3442047 0.3951443 0.4289290 0.4616772 0.4674769 0.4826015 0.4992358 0.5068614 0.5116084 0.5236829 0.5456672 0.5533353 0.6407807 0.7008142 0.7551132 0.7859963 0.8243389 0.9176787 0.9291205 0.9463230 1.0364127 1.0620179 1.1830430 1.2585436 1.2620314 1.2712484 1.2735721 1.3496286 1.4015425 1.4059619 1.4381340 1.4527952 1.4734084 1.5237665 1.5430825 1.5906711 1.6092599 1.6276418 1.6456350 1.7109667 1.8145606 1.8192456 1.8380189 1.8394094 1.9122810 1.9288700 1.9388555 1.9480376 1.9768448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18062 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141389 -6.5140997 -6.5140918 -6.5119929 -6.5119828 -6.5116715 -6.5116700 -6.5045746 -6.5045703 -6.5045539 -6.5044701 -5.7619034 -5.7618987 -3.3040580 -3.3040511 -3.2771961 -3.2771920 -3.2564924 -3.2564916 -1.5144839 -1.5141125 -1.5100559 -1.5087015 -1.5075934 -1.5075856 -1.5064633 -1.5055276 -1.5029492 -1.5029034 -1.5027882 -1.5025999 -1.5023424 -1.5022385 -1.5018399 -1.5017817 -1.4995077 -1.4980178 -1.4975828 -1.4963073 -0.2886024 -0.0964589 -0.0726550 -0.0415093 0.2059658 0.2811051 0.3442356 0.3951873 0.4290691 0.4610697 0.4675399 0.4824880 0.4992328 0.5068244 0.5116017 0.5236575 0.5455174 0.5533300 0.6406424 0.7008188 0.7544789 0.7853742 0.8235475 0.9176469 0.9290304 0.9464310 1.0357218 1.0621849 1.1824646 1.2578504 1.2614931 1.2707206 1.2735317 1.3497828 1.4025361 1.4061062 1.4382537 1.4530364 1.4735644 1.5240141 1.5429625 1.5917764 1.6099824 1.6269164 1.6467210 1.7107053 1.8142307 1.8203201 1.8372048 1.8388515 1.9133278 1.9284553 1.9383575 1.9482293 1.9777668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2141.777 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18117 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141390 -6.5141000 -6.5140920 -6.5119929 -6.5119828 -6.5116715 -6.5116700 -6.5045745 -6.5045702 -6.5045539 -6.5044701 -5.7619033 -5.7618986 -3.3040599 -3.3040530 -3.2771959 -3.2771918 -3.2564923 -3.2564915 -1.5144740 -1.5141034 -1.5100602 -1.5087070 -1.5075792 -1.5075716 -1.5064671 -1.5055320 -1.5029520 -1.5029075 -1.5027886 -1.5025951 -1.5023453 -1.5022337 -1.5018412 -1.5017865 -1.4995062 -1.4980177 -1.4975810 -1.4963072 -0.2883899 -0.0962931 -0.0724728 -0.0413410 0.2061917 0.2812711 0.3442665 0.3952301 0.4292092 0.4604608 0.4676032 0.4823740 0.4992292 0.5067878 0.5115950 0.5236318 0.5453664 0.5533248 0.6405059 0.7008235 0.7538461 0.7847527 0.8227572 0.9176153 0.9289389 0.9465385 1.0350317 1.0623521 1.1818868 1.2571537 1.2609551 1.2701946 1.2734932 1.3499379 1.4035282 1.4062509 1.4383792 1.4532782 1.4737210 1.5242609 1.5428409 1.5928816 1.6106934 1.6261931 1.6478088 1.7104548 1.8138923 1.8213934 1.8363908 1.8382916 1.9143407 1.9280764 1.9378561 1.9484182 1.9786901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18172 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141453 -6.5141392 -6.5141002 -6.5140923 -6.5119929 -6.5119828 -6.5116715 -6.5116700 -6.5045744 -6.5045701 -6.5045538 -6.5044701 -5.7619032 -5.7618985 -3.3040618 -3.3040549 -3.2771957 -3.2771916 -3.2564921 -3.2564913 -1.5144641 -1.5140943 -1.5100645 -1.5087124 -1.5075649 -1.5075575 -1.5064709 -1.5055363 -1.5029550 -1.5029116 -1.5027888 -1.5025903 -1.5023481 -1.5022289 -1.5018425 -1.5017912 -1.4995047 -1.4980176 -1.4975793 -1.4963070 -0.2881767 -0.0961269 -0.0722900 -0.0411722 0.2064182 0.2814374 0.3442972 0.3952729 0.4293494 0.4598505 0.4676666 0.4822592 0.4992251 0.5067517 0.5115882 0.5236059 0.5452141 0.5533195 0.6403713 0.7008283 0.7532150 0.7841320 0.8219679 0.9175839 0.9288459 0.9466455 1.0343425 1.0625195 1.1813097 1.2564536 1.2604175 1.2696702 1.2734565 1.3500938 1.4045184 1.4063961 1.4385106 1.4535205 1.4738784 1.5245069 1.5427178 1.5939867 1.6113925 1.6254718 1.6488986 1.7102156 1.8135457 1.8224652 1.8355770 1.8377300 1.9153085 1.9277447 1.9373512 1.9486037 1.9796146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18227 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141455 -6.5141394 -6.5141005 -6.5140926 -6.5119929 -6.5119828 -6.5116714 -6.5116699 -6.5045743 -6.5045700 -6.5045538 -6.5044702 -5.7619031 -5.7618983 -3.3040637 -3.3040568 -3.2771955 -3.2771914 -3.2564919 -3.2564911 -1.5144542 -1.5140852 -1.5100688 -1.5087179 -1.5075506 -1.5075435 -1.5064747 -1.5055406 -1.5029580 -1.5029158 -1.5027890 -1.5025855 -1.5023510 -1.5022241 -1.5018438 -1.5017959 -1.4995032 -1.4980175 -1.4975775 -1.4963069 -0.2879629 -0.0959603 -0.0721067 -0.0410030 0.2066453 0.2816040 0.3443277 0.3953156 0.4294896 0.4592389 0.4677302 0.4821439 0.4992204 0.5067161 0.5115813 0.5235796 0.5450606 0.5533142 0.6402385 0.7008331 0.7525855 0.7835119 0.8211797 0.9175527 0.9287514 0.9467519 1.0336541 1.0626871 1.1807333 1.2557504 1.2598802 1.2691476 1.2734216 1.3502507 1.4055063 1.4065417 1.4386484 1.4537634 1.4740364 1.5247521 1.5425932 1.5950916 1.6120794 1.6247526 1.6499903 1.7099881 1.8131910 1.8235356 1.8347634 1.8371666 1.9162157 1.9274755 1.9368429 1.9487854 1.9805404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18282 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141457 -6.5141402 -6.5141007 -6.5140938 -6.5119928 -6.5119881 -6.5116752 -6.5116714 -6.5045742 -6.5045730 -6.5045572 -6.5044702 -5.7619030 -5.7618983 -3.3040656 -3.3040588 -3.2771963 -3.2771913 -3.2564918 -3.2564910 -1.5144580 -1.5140761 -1.5100732 -1.5087555 -1.5075521 -1.5075295 -1.5064785 -1.5055670 -1.5030457 -1.5029199 -1.5028225 -1.5025868 -1.5023540 -1.5022193 -1.5018450 -1.5018060 -1.4995018 -1.4981012 -1.4975760 -1.4963067 -0.2877485 -0.0957933 -0.0719229 -0.0408346 0.2068731 0.2817707 0.3443581 0.3953571 0.4296298 0.4586255 0.4677939 0.4820277 0.4992152 0.5066808 0.5115710 0.5235530 0.5449057 0.5533058 0.6401075 0.7008350 0.7519577 0.7828925 0.8203926 0.9175200 0.9286554 0.9468577 1.0329666 1.0628516 1.1801577 1.2550428 1.2593433 1.2686267 1.2733884 1.3504083 1.4064704 1.4066877 1.4387906 1.4539935 1.4741952 1.5249965 1.5424531 1.5961946 1.6127536 1.6240277 1.6510838 1.7097728 1.8127327 1.8246044 1.8339502 1.8365381 1.9170417 1.9272898 1.9363112 1.9489404 1.9814673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18337 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141459 -6.5141404 -6.5141010 -6.5140941 -6.5119928 -6.5119881 -6.5116752 -6.5116714 -6.5045741 -6.5045729 -6.5045571 -6.5044703 -5.7619029 -5.7618982 -3.3040676 -3.3040607 -3.2771961 -3.2771911 -3.2564916 -3.2564908 -1.5144482 -1.5140670 -1.5100775 -1.5087610 -1.5075378 -1.5075154 -1.5064824 -1.5055713 -1.5030473 -1.5029241 -1.5028242 -1.5025821 -1.5023569 -1.5022145 -1.5018462 -1.5018106 -1.4995003 -1.4981012 -1.4975743 -1.4963066 -0.2875335 -0.0956260 -0.0717385 -0.0406645 0.2071015 0.2819380 0.3443884 0.3953996 0.4297699 0.4580113 0.4678579 0.4819111 0.4992094 0.5066461 0.5115640 0.5235261 0.5447496 0.5533006 0.6399782 0.7008400 0.7513316 0.7822739 0.8196067 0.9174891 0.9285579 0.9469630 1.0322800 1.0630196 1.1795828 1.2543334 1.2588069 1.2681077 1.2733570 1.3505668 1.4068342 1.4074517 1.4389424 1.4542374 1.4743546 1.5252402 1.5423253 1.5972991 1.6134147 1.6233128 1.6521791 1.7095699 1.8123624 1.8256714 1.8331372 1.8359714 1.9177609 1.9272131 1.9357966 1.9491128 1.9823952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18392 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141461 -6.5141406 -6.5141012 -6.5140943 -6.5119928 -6.5119881 -6.5116751 -6.5116714 -6.5045740 -6.5045728 -6.5045571 -6.5044703 -5.7619028 -5.7618981 -3.3040695 -3.3040626 -3.2771959 -3.2771909 -3.2564914 -3.2564907 -1.5144383 -1.5140579 -1.5100818 -1.5087664 -1.5075235 -1.5075013 -1.5064862 -1.5055756 -1.5030491 -1.5029283 -1.5028258 -1.5025773 -1.5023599 -1.5022096 -1.5018475 -1.5018153 -1.4994988 -1.4981012 -1.4975725 -1.4963065 -0.2873178 -0.0954583 -0.0715537 -0.0404939 0.2073305 0.2821055 0.3444185 0.3954420 0.4299101 0.4573958 0.4679220 0.4817940 0.4992030 0.5066118 0.5115570 0.5234989 0.5445923 0.5532953 0.6398508 0.7008452 0.7507071 0.7816562 0.8188218 0.9174584 0.9284587 0.9470676 1.0315943 1.0631878 1.1790088 1.2536211 1.2582709 1.2675905 1.2733273 1.3507260 1.4069812 1.4084291 1.4391019 1.4544819 1.4745148 1.5254831 1.5421959 1.5984034 1.6140623 1.6226002 1.6532762 1.7093800 1.8119847 1.8267366 1.8323247 1.8354032 1.9183449 1.9272739 1.9352791 1.9492795 1.9833240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 596.934 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18447 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141463 -6.5141407 -6.5141015 -6.5140946 -6.5119928 -6.5119881 -6.5116751 -6.5116713 -6.5045739 -6.5045727 -6.5045570 -6.5044704 -5.7619027 -5.7618980 -3.3040714 -3.3040645 -3.2771957 -3.2771907 -3.2564913 -3.2564905 -1.5144284 -1.5140488 -1.5100861 -1.5087719 -1.5075092 -1.5074872 -1.5064900 -1.5055799 -1.5030509 -1.5029324 -1.5028273 -1.5025725 -1.5023629 -1.5022048 -1.5018487 -1.5018199 -1.4994973 -1.4981012 -1.4975708 -1.4963063 -0.2871015 -0.0952902 -0.0713683 -0.0403228 0.2075602 0.2822733 0.3444485 0.3954844 0.4300502 0.4567791 0.4679863 0.4816761 0.4991959 0.5065780 0.5115499 0.5234713 0.5444336 0.5532900 0.6397252 0.7008504 0.7500843 0.7810393 0.8180380 0.9174278 0.9283580 0.9471717 1.0309096 1.0633563 1.1784356 1.2529060 1.2577354 1.2670751 1.2732994 1.3508861 1.4071285 1.4094018 1.4392694 1.4547270 1.4746756 1.5257253 1.5420649 1.5995074 1.6146960 1.6218899 1.6543750 1.7092033 1.8116000 1.8277999 1.8315125 1.8348335 1.9187703 1.9274958 1.9347586 1.9494401 1.9842538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 596.934 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18502 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141465 -6.5141409 -6.5141017 -6.5140948 -6.5119927 -6.5119881 -6.5116751 -6.5116713 -6.5045738 -6.5045726 -6.5045570 -6.5044704 -5.7619026 -5.7618979 -3.3040733 -3.3040665 -3.2771955 -3.2771905 -3.2564911 -3.2564903 -1.5144185 -1.5140397 -1.5100904 -1.5087773 -1.5074948 -1.5074730 -1.5064938 -1.5055843 -1.5030527 -1.5029366 -1.5028288 -1.5025678 -1.5023659 -1.5021999 -1.5018498 -1.5018245 -1.4994958 -1.4981012 -1.4975690 -1.4963062 -0.2868846 -0.0951218 -0.0711824 -0.0401513 0.2077905 0.2824414 0.3444783 0.3955266 0.4301903 0.4561611 0.4680508 0.4815577 0.4991883 0.5065447 0.5115427 0.5234435 0.5442737 0.5532847 0.6396012 0.7008557 0.7494633 0.7804232 0.8172553 0.9173972 0.9282556 0.9472752 1.0302258 1.0635249 1.1778632 1.2521882 1.2572004 1.2665616 1.2732731 1.3510469 1.4072764 1.4103692 1.4394455 1.4549726 1.4748372 1.5259668 1.5419322 1.6006109 1.6153154 1.6211819 1.6554756 1.7090404 1.8112083 1.8288610 1.8307007 1.8342624 1.9190270 1.9278889 1.9342353 1.9495940 1.9851843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2066.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18557 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141467 -6.5141411 -6.5141020 -6.5140951 -6.5119927 -6.5119881 -6.5116751 -6.5116713 -6.5045737 -6.5045725 -6.5045570 -6.5044705 -5.7619024 -5.7618978 -3.3040753 -3.3040684 -3.2771953 -3.2771904 -3.2564909 -3.2564902 -1.5144086 -1.5140306 -1.5100948 -1.5087828 -1.5074805 -1.5074589 -1.5064976 -1.5055886 -1.5030547 -1.5029408 -1.5028301 -1.5025630 -1.5023690 -1.5021950 -1.5018510 -1.5018292 -1.4994943 -1.4981012 -1.4975672 -1.4963060 -0.2866670 -0.0949529 -0.0709961 -0.0399793 0.2080215 0.2826099 0.3445080 0.3955687 0.4303304 0.4555419 0.4681155 0.4814387 0.4991801 0.5065119 0.5115355 0.5234153 0.5441124 0.5532794 0.6394791 0.7008611 0.7488440 0.7798079 0.8164738 0.9173667 0.9281516 0.9473780 1.0295431 1.0636937 1.1772918 1.2514677 1.2566660 1.2660499 1.2732485 1.3512085 1.4074246 1.4113305 1.4396309 1.4552187 1.4749994 1.5262077 1.5417979 1.6017140 1.6159202 1.6204765 1.6565778 1.7088916 1.8108100 1.8298894 1.8299200 1.8336898 1.9191234 1.9284451 1.9337092 1.9497407 1.9861155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18612 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141469 -6.5141412 -6.5141022 -6.5140953 -6.5119927 -6.5119881 -6.5116750 -6.5116712 -6.5045736 -6.5045724 -6.5045569 -6.5044705 -5.7619023 -5.7618976 -3.3040772 -3.3040703 -3.2771952 -3.2771902 -3.2564908 -3.2564900 -1.5143986 -1.5140215 -1.5100991 -1.5087882 -1.5074661 -1.5074447 -1.5065014 -1.5055929 -1.5030567 -1.5029450 -1.5028314 -1.5025582 -1.5023720 -1.5021901 -1.5018521 -1.5018338 -1.4994928 -1.4981012 -1.4975655 -1.4963059 -0.2864489 -0.0947837 -0.0708092 -0.0398069 0.2082531 0.2827786 0.3445375 0.3956107 0.4304705 0.4549216 0.4681803 0.4813190 0.4991712 0.5064795 0.5115282 0.5233867 0.5439499 0.5532741 0.6393587 0.7008666 0.7482264 0.7791936 0.8156934 0.9173362 0.9280460 0.9474803 1.0288614 1.0638627 1.1767212 1.2507447 1.2561321 1.2655402 1.2732256 1.3513709 1.4075733 1.4122851 1.4398261 1.4554654 1.4751623 1.5264479 1.5416619 1.6028166 1.6165098 1.6197735 1.6576817 1.7087573 1.8104052 1.8290786 1.8309765 1.8331158 1.9190826 1.9291412 1.9331806 1.9498796 1.9870474 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)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18667 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141471 -6.5141414 -6.5141025 -6.5140956 -6.5119927 -6.5119880 -6.5116750 -6.5116712 -6.5045735 -6.5045723 -6.5045569 -6.5044706 -5.7619022 -5.7618975 -3.3040791 -3.3040723 -3.2771950 -3.2771900 -3.2564906 -3.2564899 -1.5143887 -1.5140123 -1.5101034 -1.5087937 -1.5074517 -1.5074306 -1.5065052 -1.5055972 -1.5030588 -1.5029492 -1.5028327 -1.5025535 -1.5023751 -1.5021851 -1.5018533 -1.5018384 -1.4994913 -1.4981012 -1.4975637 -1.4963058 -0.2862301 -0.0946142 -0.0706218 -0.0396340 0.2084853 0.2829475 0.3445669 0.3956526 0.4306105 0.4543000 0.4682453 0.4811987 0.4991617 0.5064477 0.5115208 0.5233578 0.5437861 0.5532687 0.6392400 0.7008722 0.7476106 0.7785801 0.8149141 0.9173058 0.9279386 0.9475818 1.0281807 1.0640319 1.1761516 1.2500192 1.2555989 1.2650323 1.2732044 1.3515339 1.4077225 1.4132321 1.4400320 1.4557126 1.4753260 1.5266874 1.5415242 1.6039187 1.6170840 1.6190730 1.6587871 1.7086378 1.8099942 1.8282684 1.8320304 1.8325405 1.9189333 1.9299488 1.9326493 1.9500103 1.9879798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18722 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141416 -6.5141028 -6.5140958 -6.5119926 -6.5119880 -6.5116750 -6.5116712 -6.5045734 -6.5045723 -6.5045568 -6.5044706 -5.7619021 -5.7618974 -3.3040811 -3.3040742 -3.2771948 -3.2771898 -3.2564904 -3.2564897 -1.5143788 -1.5140032 -1.5101077 -1.5087992 -1.5074373 -1.5074164 -1.5065090 -1.5056016 -1.5030609 -1.5029534 -1.5028338 -1.5025487 -1.5023782 -1.5021802 -1.5018544 -1.5018430 -1.4994898 -1.4981012 -1.4975619 -1.4963056 -0.2860106 -0.0944442 -0.0704339 -0.0394607 0.2087181 0.2831168 0.3445961 0.3956944 0.4307504 0.4536774 0.4683106 0.4810777 0.4991516 0.5064164 0.5115133 0.5233286 0.5436210 0.5532634 0.6391230 0.7008779 0.7469966 0.7779676 0.8141360 0.9172754 0.9278296 0.9476828 1.0275011 1.0642013 1.1755829 1.2492913 1.2550664 1.2645264 1.2731847 1.3516977 1.4078721 1.4141705 1.4402492 1.4559604 1.4754903 1.5269263 1.5413848 1.6050201 1.6176422 1.6183751 1.6598942 1.7085337 1.8095772 1.8274587 1.8319640 1.8330816 1.9187025 1.9308410 1.9321156 1.9501322 1.9889126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18778 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141476 -6.5141418 -6.5141030 -6.5140961 -6.5119926 -6.5119880 -6.5116749 -6.5116711 -6.5045733 -6.5045722 -6.5045568 -6.5044707 -5.7619020 -5.7618973 -3.3040830 -3.3040762 -3.2771946 -3.2771896 -3.2564903 -3.2564895 -1.5143688 -1.5139940 -1.5101121 -1.5088046 -1.5074228 -1.5074021 -1.5065128 -1.5056059 -1.5030632 -1.5029576 -1.5028349 -1.5025439 -1.5023813 -1.5021752 -1.5018555 -1.5018475 -1.4994883 -1.4981012 -1.4975601 -1.4963055 -0.2857906 -0.0942740 -0.0702454 -0.0392869 0.2089516 0.2832863 0.3446252 0.3957361 0.4308903 0.4530536 0.4683760 0.4809561 0.4991408 0.5063856 0.5115057 0.5232990 0.5434546 0.5532581 0.6390076 0.7008836 0.7463844 0.7773561 0.8133591 0.9172449 0.9277188 0.9477830 1.0268227 1.0643709 1.1750152 1.2485611 1.2545345 1.2640224 1.2731667 1.3518622 1.4080221 1.4150994 1.4404786 1.4562087 1.4756553 1.5271646 1.5412437 1.6061209 1.6176799 1.6181842 1.6610028 1.7084452 1.8091543 1.8266496 1.8313863 1.8341299 1.9184119 1.9315795 1.9317963 1.9502448 1.9898459 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)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18833 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141478 -6.5141419 -6.5141033 -6.5140963 -6.5119926 -6.5119880 -6.5116749 -6.5116711 -6.5045732 -6.5045721 -6.5045567 -6.5044707 -5.7619019 -5.7618972 -3.3040849 -3.3040781 -3.2771944 -3.2771894 -3.2564901 -3.2564894 -1.5143589 -1.5139849 -1.5101164 -1.5088101 -1.5074084 -1.5073879 -1.5065166 -1.5056102 -1.5030655 -1.5029619 -1.5028359 -1.5025392 -1.5023845 -1.5021702 -1.5018566 -1.5018521 -1.4994868 -1.4981012 -1.4975584 -1.4963053 -0.2855699 -0.0941033 -0.0700565 -0.0391126 0.2091857 0.2834561 0.3446541 0.3957777 0.4310301 0.4524288 0.4684416 0.4808339 0.4991293 0.5063553 0.5114981 0.5232690 0.5432869 0.5532528 0.6388940 0.7008895 0.7457740 0.7767455 0.8125833 0.9172144 0.9276063 0.9478826 1.0261453 1.0645407 1.1744485 1.2478286 1.2540034 1.2635204 1.2731503 1.3520274 1.4081726 1.4160178 1.4407211 1.4564576 1.4758210 1.5274023 1.5411009 1.6072210 1.6169874 1.6187095 1.6621128 1.7083726 1.8087259 1.8258413 1.8308073 1.8351750 1.9180781 1.9310410 1.9327982 1.9503478 1.9907794 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)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18888 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141480 -6.5141421 -6.5141035 -6.5140966 -6.5119926 -6.5119880 -6.5116749 -6.5116711 -6.5045731 -6.5045720 -6.5045567 -6.5044708 -5.7619018 -5.7618971 -3.3040869 -3.3040801 -3.2771942 -3.2771893 -3.2564899 -3.2564892 -1.5143489 -1.5139757 -1.5101207 -1.5088156 -1.5073939 -1.5073737 -1.5065204 -1.5056146 -1.5030679 -1.5029661 -1.5028368 -1.5025344 -1.5023876 -1.5021652 -1.5018576 -1.5018567 -1.4994853 -1.4981012 -1.4975566 -1.4963052 -0.2853486 -0.0939323 -0.0698671 -0.0389379 0.2094204 0.2836262 0.3446828 0.3958192 0.4311698 0.4518029 0.4685073 0.4807111 0.4991172 0.5063256 0.5114903 0.5232387 0.5431179 0.5532474 0.6387821 0.7008954 0.7451655 0.7761359 0.8118087 0.9171838 0.9274920 0.9479815 1.0254691 1.0647107 1.1738829 1.2470939 1.2534730 1.2630204 1.2731354 1.3521933 1.4083235 1.4169247 1.4409776 1.4567070 1.4759874 1.5276394 1.5409563 1.6083203 1.6162977 1.6192179 1.6632244 1.7083165 1.8082922 1.8250336 1.8302273 1.8362169 1.9177131 1.9305004 1.9338350 1.9504406 1.9917132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.18943 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141482 -6.5141423 -6.5141038 -6.5140968 -6.5119925 -6.5119880 -6.5116749 -6.5116710 -6.5045730 -6.5045719 -6.5045566 -6.5044708 -5.7619017 -5.7618970 -3.3040888 -3.3040820 -3.2771941 -3.2771891 -3.2564898 -3.2564890 -1.5143389 -1.5139666 -1.5101251 -1.5088211 -1.5073794 -1.5073594 -1.5065241 -1.5056189 -1.5030703 -1.5029703 -1.5028377 -1.5025296 -1.5023908 -1.5021602 -1.5018612 -1.5018587 -1.4994838 -1.4981011 -1.4975548 -1.4963050 -0.2851267 -0.0937609 -0.0696771 -0.0387628 0.2096558 0.2837965 0.3447114 0.3958605 0.4313095 0.4511759 0.4685733 0.4805876 0.4991045 0.5062964 0.5114825 0.5232080 0.5429476 0.5532421 0.6386718 0.7009014 0.7445587 0.7755274 0.8110353 0.9171531 0.9273759 0.9480798 1.0247941 1.0648808 1.1733183 1.2463571 1.2529434 1.2625224 1.2731221 1.3523598 1.4084748 1.4178187 1.4412493 1.4569569 1.4761545 1.5278760 1.5408100 1.6094188 1.6156108 1.6197088 1.6643374 1.7082770 1.8078532 1.8242266 1.8296461 1.8372551 1.9173256 1.9299575 1.9348979 1.9505228 1.9926470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.18998 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141484 -6.5141424 -6.5141040 -6.5140971 -6.5119925 -6.5119880 -6.5116748 -6.5116710 -6.5045729 -6.5045718 -6.5045566 -6.5044709 -5.7619015 -5.7618969 -3.3040908 -3.3040840 -3.2771939 -3.2771889 -3.2564896 -3.2564889 -1.5143289 -1.5139574 -1.5101294 -1.5088266 -1.5073649 -1.5073452 -1.5065279 -1.5056232 -1.5030728 -1.5029746 -1.5028385 -1.5025249 -1.5023940 -1.5021552 -1.5018658 -1.5018597 -1.4994822 -1.4981011 -1.4975530 -1.4963049 -0.2849041 -0.0935892 -0.0694867 -0.0385872 0.2098918 0.2839671 0.3447398 0.3959018 0.4314490 0.4505479 0.4686395 0.4804635 0.4990910 0.5062677 0.5114745 0.5231769 0.5427761 0.5532367 0.6385631 0.7009075 0.7439539 0.7749199 0.8102631 0.9171223 0.9272580 0.9481773 1.0241203 1.0650512 1.1727548 1.2456183 1.2524146 1.2620264 1.2731104 1.3525270 1.4086266 1.4186988 1.4415372 1.4572074 1.4763222 1.5281120 1.5406619 1.6105163 1.6149268 1.6201820 1.6654518 1.7082545 1.8074094 1.8234205 1.8290640 1.8382896 1.9169222 1.9294125 1.9359809 1.9505941 1.9935809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19053 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141486 -6.5141426 -6.5141043 -6.5140974 -6.5119925 -6.5119879 -6.5116748 -6.5116710 -6.5045728 -6.5045717 -6.5045565 -6.5044709 -5.7619014 -5.7618968 -3.3040927 -3.3040859 -3.2771937 -3.2771887 -3.2564894 -3.2564887 -1.5143189 -1.5139482 -1.5101337 -1.5088321 -1.5073504 -1.5073309 -1.5065317 -1.5056276 -1.5030754 -1.5029788 -1.5028392 -1.5025201 -1.5023972 -1.5021501 -1.5018703 -1.5018607 -1.4994807 -1.4981011 -1.4975512 -1.4963047 -0.2846809 -0.0934171 -0.0692957 -0.0384112 0.2101284 0.2841379 0.3447680 0.3959429 0.4315885 0.4499189 0.4687058 0.4803388 0.4990769 0.5062396 0.5114665 0.5231454 0.5426032 0.5532313 0.6384561 0.7009137 0.7433509 0.7743135 0.8094921 0.9170914 0.9271382 0.9482740 1.0234477 1.0652217 1.1721924 1.2448775 1.2518866 1.2615325 1.2731002 1.3526948 1.4087789 1.4195637 1.4418424 1.4574584 1.4764907 1.5283474 1.5405121 1.6116129 1.6142458 1.6206372 1.6665676 1.7082494 1.8069608 1.8226151 1.8284808 1.8393200 1.9165076 1.9288656 1.9370793 1.9506539 1.9945147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19108 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141488 -6.5141428 -6.5141045 -6.5140976 -6.5119925 -6.5119879 -6.5116748 -6.5116709 -6.5045727 -6.5045716 -6.5045565 -6.5044709 -5.7619013 -5.7618967 -3.3040947 -3.3040879 -3.2771935 -3.2771885 -3.2564893 -3.2564886 -1.5143089 -1.5139390 -1.5101381 -1.5088376 -1.5073358 -1.5073166 -1.5065355 -1.5056319 -1.5030781 -1.5029830 -1.5028398 -1.5025154 -1.5024005 -1.5021450 -1.5018748 -1.5018617 -1.4994792 -1.4981011 -1.4975494 -1.4963046 -0.2844571 -0.0932446 -0.0691042 -0.0382347 0.2103657 0.2843090 0.3447961 0.3959839 0.4317279 0.4492889 0.4687724 0.4802134 0.4990621 0.5062120 0.5114583 0.5231135 0.5424290 0.5532260 0.6383507 0.7009200 0.7427498 0.7737081 0.8087224 0.9170604 0.9270165 0.9483701 1.0227764 1.0653924 1.1716311 1.2441347 1.2513595 1.2610406 1.2730915 1.3528633 1.4089316 1.4204120 1.4421662 1.4577099 1.4766598 1.5285823 1.5403606 1.6127085 1.6135677 1.6210741 1.6676847 1.7082618 1.8065077 1.8218107 1.8278966 1.8403461 1.9160855 1.9283166 1.9381897 1.9507021 1.9954484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19163 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141490 -6.5141430 -6.5141048 -6.5140979 -6.5119924 -6.5119879 -6.5116747 -6.5116709 -6.5045726 -6.5045715 -6.5045565 -6.5044710 -5.7619012 -5.7618966 -3.3040966 -3.3040899 -3.2771933 -3.2771883 -3.2564891 -3.2564884 -1.5142989 -1.5139298 -1.5101424 -1.5088431 -1.5073213 -1.5073023 -1.5065392 -1.5056362 -1.5030808 -1.5029873 -1.5028404 -1.5025106 -1.5024038 -1.5021400 -1.5018793 -1.5018627 -1.4994776 -1.4981011 -1.4975476 -1.4963044 -0.2842327 -0.0930718 -0.0689123 -0.0380577 0.2106035 0.2844803 0.3448240 0.3960247 0.4318671 0.4486580 0.4688391 0.4800874 0.4990466 0.5061849 0.5114501 0.5230811 0.5422535 0.5532206 0.6382469 0.7009263 0.7421506 0.7731039 0.8079538 0.9170291 0.9268930 0.9484654 1.0221064 1.0655632 1.1710709 1.2433901 1.2508333 1.2605508 1.2730843 1.3530323 1.4090847 1.4212424 1.4425098 1.4579619 1.4768296 1.5288168 1.5402072 1.6128928 1.6138030 1.6214923 1.6688031 1.7082921 1.8060502 1.8210072 1.8273116 1.8413675 1.9156586 1.9277658 1.9393097 1.9507382 1.9963818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19218 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141492 -6.5141431 -6.5141051 -6.5140981 -6.5119924 -6.5119879 -6.5116747 -6.5116709 -6.5045725 -6.5045714 -6.5045564 -6.5044710 -5.7619011 -5.7618965 -3.3040986 -3.3040918 -3.2771931 -3.2771882 -3.2564889 -3.2564882 -1.5142889 -1.5139207 -1.5101467 -1.5088487 -1.5073067 -1.5072880 -1.5065430 -1.5056405 -1.5030836 -1.5029916 -1.5028410 -1.5025059 -1.5024070 -1.5021349 -1.5018837 -1.5018637 -1.4994761 -1.4981011 -1.4975458 -1.4963043 -0.2840077 -0.0928986 -0.0687198 -0.0378804 0.2108420 0.2846519 0.3448517 0.3960654 0.4320062 0.4480262 0.4689060 0.4799608 0.4990305 0.5061584 0.5114417 0.5230484 0.5420767 0.5532152 0.6381447 0.7009328 0.7415534 0.7725008 0.8071865 0.9169977 0.9267675 0.9485600 1.0214376 1.0657343 1.1705120 1.2426436 1.2503080 1.2600631 1.2730787 1.3532020 1.4092383 1.4220534 1.4428744 1.4582145 1.4770001 1.5290507 1.5400521 1.6122210 1.6148963 1.6218916 1.6699228 1.7083406 1.8055887 1.8202046 1.8267257 1.8423840 1.9152293 1.9272131 1.9404371 1.9507619 1.9973148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19273 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141433 -6.5141053 -6.5140984 -6.5119924 -6.5119879 -6.5116747 -6.5116708 -6.5045724 -6.5045713 -6.5045564 -6.5044711 -5.7619010 -5.7618964 -3.3041006 -3.3040938 -3.2771929 -3.2771880 -3.2564887 -3.2564881 -1.5142789 -1.5139115 -1.5101511 -1.5088542 -1.5072921 -1.5072737 -1.5065467 -1.5056449 -1.5030864 -1.5029958 -1.5028414 -1.5025012 -1.5024103 -1.5021297 -1.5018882 -1.5018646 -1.4994746 -1.4981011 -1.4975440 -1.4963041 -0.2837820 -0.0927251 -0.0685268 -0.0377025 0.2110812 0.2848237 0.3448792 0.3961060 0.4321452 0.4473934 0.4689732 0.4798335 0.4990136 0.5061325 0.5114333 0.5230152 0.5418987 0.5532098 0.6380441 0.7009393 0.7409581 0.7718989 0.8064204 0.9169661 0.9266401 0.9486538 1.0207702 1.0659055 1.1699542 1.2418954 1.2497836 1.2595775 1.2730745 1.3533722 1.4093923 1.4228439 1.4432613 1.4584676 1.4771713 1.5292841 1.5398953 1.6115524 1.6159884 1.6222717 1.6710438 1.7084073 1.8051233 1.8194031 1.8261389 1.8433952 1.9147992 1.9266587 1.9415706 1.9507731 1.9982474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19328 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141496 -6.5141435 -6.5141056 -6.5140986 -6.5119924 -6.5119879 -6.5116746 -6.5116708 -6.5045723 -6.5045713 -6.5045563 -6.5044711 -5.7619009 -5.7618963 -3.3041025 -3.3040958 -3.2771928 -3.2771878 -3.2564886 -3.2564879 -1.5142689 -1.5139023 -1.5101554 -1.5088597 -1.5072775 -1.5072593 -1.5065504 -1.5056492 -1.5030893 -1.5030001 -1.5028419 -1.5024965 -1.5024137 -1.5021246 -1.5018926 -1.5018656 -1.4994730 -1.4981011 -1.4975421 -1.4963040 -0.2835557 -0.0925513 -0.0683333 -0.0375243 0.2113209 0.2849957 0.3449065 0.3961465 0.4322840 0.4467598 0.4690405 0.4797055 0.4989960 0.5061071 0.5114247 0.5229817 0.5417193 0.5532043 0.6379450 0.7009459 0.7403647 0.7712981 0.8056555 0.9169343 0.9265107 0.9487468 1.0201042 1.0660769 1.1693977 1.2411455 1.2492603 1.2590941 1.2730717 1.3535431 1.4095468 1.4236124 1.4436717 1.4587213 1.4773431 1.5295171 1.5397366 1.6108870 1.6170792 1.6226324 1.6721659 1.7084926 1.8046541 1.8186027 1.8255513 1.8444008 1.9143700 1.9261026 1.9427090 1.9507713 1.9991794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19383 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141498 -6.5141436 -6.5141058 -6.5140989 -6.5119923 -6.5119879 -6.5116746 -6.5116708 -6.5045722 -6.5045712 -6.5045563 -6.5044712 -5.7619007 -5.7618961 -3.3041045 -3.3040978 -3.2771926 -3.2771876 -3.2564884 -3.2564877 -1.5142589 -1.5138931 -1.5101597 -1.5088652 -1.5072629 -1.5072450 -1.5065542 -1.5056535 -1.5030923 -1.5030044 -1.5028422 -1.5024918 -1.5024170 -1.5021195 -1.5018970 -1.5018665 -1.4994715 -1.4981011 -1.4975403 -1.4963038 -0.2833288 -0.0923771 -0.0681393 -0.0373455 0.2115613 0.2851679 0.3449337 0.3961868 0.4324227 0.4461253 0.4691081 0.4795770 0.4989777 0.5060823 0.5114160 0.5229476 0.5415387 0.5531989 0.6378475 0.7009526 0.7397733 0.7706986 0.8048919 0.9169022 0.9263793 0.9488390 1.0194396 1.0662484 1.1688424 1.2403940 1.2487379 1.2586128 1.2730704 1.3537145 1.4097017 1.4243576 1.4441067 1.4589754 1.4775156 1.5297496 1.5395762 1.6102251 1.6181686 1.6229736 1.6732893 1.7085966 1.8041815 1.8178034 1.8249630 1.8454004 1.9139429 1.9255448 1.9438512 1.9507565 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19438 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141500 -6.5141438 -6.5141061 -6.5140991 -6.5119923 -6.5119878 -6.5116746 -6.5116707 -6.5045721 -6.5045711 -6.5045562 -6.5044712 -5.7619006 -5.7618960 -3.3041065 -3.3040997 -3.2771924 -3.2771874 -3.2564882 -3.2564876 -1.5142488 -1.5138839 -1.5101641 -1.5088708 -1.5072483 -1.5072307 -1.5065579 -1.5056578 -1.5030953 -1.5030086 -1.5028425 -1.5024871 -1.5024204 -1.5021143 -1.5019014 -1.5018674 -1.4994699 -1.4981011 -1.4975385 -1.4963037 -0.2831012 -0.0922025 -0.0679448 -0.0371664 0.2118023 0.2853404 0.3449607 0.3962270 0.4325612 0.4454900 0.4691758 0.4794477 0.4989587 0.5060580 0.5114071 0.5229131 0.5413567 0.5531935 0.6377516 0.7009594 0.7391839 0.7701002 0.8041296 0.9168699 0.9262459 0.9489305 1.0187763 1.0664201 1.1682884 1.2396408 1.2482165 1.2581336 1.2730706 1.3538865 1.4098571 1.4250786 1.4445672 1.4592301 1.4776888 1.5299817 1.5394141 1.6095665 1.6192565 1.6232950 1.6744137 1.7087194 1.8037056 1.8170053 1.8243739 1.8463935 1.9135191 1.9249854 1.9449965 1.9507283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19493 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141503 -6.5141440 -6.5141064 -6.5140994 -6.5119923 -6.5119878 -6.5116745 -6.5116707 -6.5045720 -6.5045710 -6.5045562 -6.5044713 -5.7619005 -5.7618959 -3.3041084 -3.3041017 -3.2771922 -3.2771872 -3.2564881 -3.2564874 -1.5142388 -1.5138747 -1.5101684 -1.5088763 -1.5072336 -1.5072163 -1.5065616 -1.5056621 -1.5030984 -1.5030129 -1.5028427 -1.5024824 -1.5024237 -1.5021091 -1.5019057 -1.5018683 -1.4994683 -1.4981012 -1.4975367 -1.4963035 -0.2828730 -0.0920277 -0.0677498 -0.0369868 0.2120439 0.2855131 0.3449875 0.3962670 0.4326995 0.4448538 0.4692437 0.4793179 0.4989390 0.5060343 0.5113982 0.5228781 0.5411735 0.5531880 0.6376572 0.7009663 0.7385965 0.7695031 0.8033685 0.9168373 0.9261105 0.9490211 1.0181145 1.0665920 1.1677356 1.2388861 1.2476963 1.2576567 1.2730722 1.3540590 1.4100129 1.4257741 1.4450543 1.4594853 1.4778626 1.5302134 1.5392502 1.6089114 1.6203429 1.6235965 1.6755393 1.7088612 1.8032266 1.8162085 1.8237842 1.8473797 1.9130996 1.9244245 1.9461443 1.9506868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19548 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141505 -6.5141442 -6.5141066 -6.5140997 -6.5119922 -6.5119878 -6.5116745 -6.5116707 -6.5045719 -6.5045709 -6.5045561 -6.5044713 -5.7619004 -5.7618958 -3.3041104 -3.3041037 -3.2771920 -3.2771870 -3.2564879 -3.2564872 -1.5142287 -1.5138654 -1.5101728 -1.5088819 -1.5072190 -1.5072020 -1.5065652 -1.5056664 -1.5031015 -1.5030172 -1.5028429 -1.5024777 -1.5024271 -1.5021039 -1.5019101 -1.5018692 -1.4994668 -1.4981012 -1.4975349 -1.4963034 -0.2826442 -0.0918524 -0.0675543 -0.0368067 0.2122862 0.2856860 0.3450141 0.3963069 0.4328377 0.4442169 0.4693119 0.4791874 0.4989186 0.5060111 0.5113891 0.5228427 0.5409890 0.5531826 0.6375643 0.7009732 0.7380111 0.7689072 0.8026087 0.9168043 0.9259730 0.9491109 1.0174542 1.0667641 1.1671842 1.2381299 1.2471771 1.2571820 1.2730752 1.3542320 1.4101691 1.4264435 1.4455685 1.4597411 1.4780372 1.5304446 1.5390846 1.6082598 1.6214277 1.6238780 1.6766659 1.7090219 1.8027447 1.8154130 1.8231937 1.8483585 1.9126855 1.9238621 1.9472940 1.9506316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19604 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141507 -6.5141443 -6.5141069 -6.5140999 -6.5119922 -6.5119878 -6.5116745 -6.5116706 -6.5045718 -6.5045708 -6.5045561 -6.5044714 -5.7619003 -5.7618957 -3.3041124 -3.3041057 -3.2771918 -3.2771869 -3.2564877 -3.2564871 -1.5142187 -1.5138562 -1.5101771 -1.5088874 -1.5072043 -1.5071877 -1.5065689 -1.5056708 -1.5031047 -1.5030215 -1.5028431 -1.5024731 -1.5024305 -1.5020987 -1.5019144 -1.5018700 -1.4994652 -1.4981012 -1.4975330 -1.4963032 -0.2824148 -0.0916769 -0.0673583 -0.0366262 0.2125291 0.2858591 0.3450405 0.3963466 0.4329757 0.4435792 0.4693803 0.4790562 0.4988974 0.5059885 0.5113799 0.5228067 0.5408032 0.5531771 0.6374729 0.7009803 0.7374277 0.7683127 0.8018503 0.9167711 0.9258333 0.9491999 1.0167954 1.0669363 1.1666341 1.2373722 1.2466590 1.2567094 1.2730796 1.3544056 1.4103258 1.4270860 1.4461105 1.4599973 1.4782123 1.5306754 1.5389173 1.6076119 1.6225108 1.6241393 1.6777936 1.7092017 1.8022602 1.8146188 1.8226027 1.8493294 1.9122775 1.9232983 1.9484453 1.9505628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19659 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141509 -6.5141445 -6.5141071 -6.5141002 -6.5119922 -6.5119878 -6.5116744 -6.5116706 -6.5045717 -6.5045707 -6.5045560 -6.5044714 -5.7619002 -5.7618956 -3.3041144 -3.3041077 -3.2771916 -3.2771867 -3.2564875 -3.2564869 -1.5142086 -1.5138470 -1.5101814 -1.5088930 -1.5071896 -1.5071733 -1.5065726 -1.5056751 -1.5031079 -1.5030258 -1.5028431 -1.5024685 -1.5024340 -1.5020935 -1.5019187 -1.5018709 -1.4994637 -1.4981012 -1.4975312 -1.4963031 -0.2821848 -0.0915010 -0.0671618 -0.0364453 0.2127726 0.2860324 0.3450667 0.3963862 0.4331135 0.4429407 0.4694488 0.4789244 0.4988756 0.5059665 0.5113706 0.5227703 0.5406162 0.5531716 0.6373830 0.7009874 0.7368464 0.7677194 0.8010931 0.9167375 0.9256916 0.9492880 1.0161381 1.0671086 1.1660854 1.2366131 1.2461420 1.2562391 1.2730853 1.3545796 1.4104829 1.4277013 1.4466803 1.4602541 1.4783882 1.5309059 1.5387483 1.6069677 1.6235921 1.6243805 1.6789223 1.7094005 1.8017731 1.8138262 1.8220111 1.8502919 1.9118767 1.9227331 1.9495977 1.9504803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19714 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141511 -6.5141447 -6.5141074 -6.5141004 -6.5119922 -6.5119878 -6.5116744 -6.5116706 -6.5045716 -6.5045706 -6.5045560 -6.5044715 -5.7619001 -5.7618955 -3.3041164 -3.3041097 -3.2771914 -3.2771865 -3.2564874 -3.2564867 -1.5141986 -1.5138378 -1.5101858 -1.5088985 -1.5071749 -1.5071590 -1.5065762 -1.5056794 -1.5031112 -1.5030301 -1.5028432 -1.5024638 -1.5024374 -1.5020883 -1.5019229 -1.5018717 -1.4994621 -1.4981012 -1.4975293 -1.4963029 -0.2819541 -0.0913247 -0.0669648 -0.0362639 0.2130167 0.2862058 0.3450927 0.3964257 0.4332510 0.4423015 0.4695176 0.4787920 0.4988530 0.5059450 0.5113611 0.5227334 0.5404279 0.5531661 0.6372946 0.7009946 0.7362671 0.7671274 0.8003372 0.9167036 0.9255477 0.9493753 1.0154823 1.0672811 1.1655380 1.2358527 1.2456262 1.2557711 1.2730925 1.3547542 1.4106405 1.4282893 1.4472781 1.4605113 1.4785647 1.5311359 1.5385776 1.6063272 1.6246015 1.6246716 1.6800519 1.7096184 1.8012838 1.8130350 1.8214189 1.8512452 1.9114839 1.9221666 1.9503839 1.9507508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19769 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141449 -6.5141076 -6.5141007 -6.5119921 -6.5119877 -6.5116744 -6.5116705 -6.5045715 -6.5045705 -6.5045559 -6.5044715 -5.7618999 -5.7618954 -3.3041184 -3.3041117 -3.2771912 -3.2771863 -3.2564872 -3.2564866 -1.5141885 -1.5138286 -1.5101901 -1.5089041 -1.5071602 -1.5071446 -1.5065798 -1.5056837 -1.5031145 -1.5030344 -1.5028432 -1.5024593 -1.5024409 -1.5020830 -1.5019271 -1.5018725 -1.4994605 -1.4981012 -1.4975275 -1.4963028 -0.2817229 -0.0911481 -0.0667673 -0.0360821 0.2132614 0.2863795 0.3451186 0.3964649 0.4333884 0.4416616 0.4695866 0.4786589 0.4988297 0.5059241 0.5113515 0.5226959 0.5402383 0.5531606 0.6372076 0.7010019 0.7356899 0.7665368 0.7995826 0.9166693 0.9254016 0.9494617 1.0148281 1.0674538 1.1649921 1.2350909 1.2451116 1.2553054 1.2731010 1.3549293 1.4107985 1.4288500 1.4479036 1.4607691 1.4787419 1.5313656 1.5384052 1.6056906 1.6248023 1.6257490 1.6811825 1.7098553 1.8007925 1.8122455 1.8208262 1.8521889 1.9110999 1.9215988 1.9502738 1.9519046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19824 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141478 -6.5141310 -6.5141074 -6.5140996 -6.5119919 -6.5119877 -6.5116734 -6.5116697 -6.5045702 -6.5045696 -6.5045558 -6.5044716 -5.7618998 -5.7618953 -3.3041186 -3.3041135 -3.2771909 -3.2771860 -3.2564868 -3.2564864 -1.5140241 -1.5138029 -1.5101837 -1.5089095 -1.5071259 -1.5071043 -1.5065682 -1.5056436 -1.5031142 -1.5030384 -1.5028398 -1.5024278 -1.5023711 -1.5020581 -1.5018958 -1.5018269 -1.4994587 -1.4981012 -1.4975253 -1.4963011 -0.2814908 -0.0909704 -0.0665692 -0.0358998 0.2135072 0.2865534 0.3451482 0.3965076 0.4335266 0.4410224 0.4696558 0.4785290 0.4988059 0.5059037 0.5113419 0.5226579 0.5400527 0.5531552 0.6371250 0.7010128 0.7351208 0.7659509 0.7988297 0.9166395 0.9252543 0.9495496 1.0141755 1.0676271 1.1644546 1.2343291 1.2446000 1.2548451 1.2731114 1.3551054 1.4109570 1.4293868 1.4485631 1.4610330 1.4789198 1.5315949 1.5382317 1.6050579 1.6249873 1.6268506 1.6823159 1.7101312 1.8003747 1.8115148 1.8204009 1.8531305 1.9107532 1.9210775 1.9501611 1.9530610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19879 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141481 -6.5141312 -6.5141077 -6.5140998 -6.5119919 -6.5119877 -6.5116734 -6.5116697 -6.5045701 -6.5045695 -6.5045557 -6.5044716 -5.7618997 -5.7618952 -3.3041206 -3.3041155 -3.2771907 -3.2771859 -3.2564866 -3.2564862 -1.5140144 -1.5137937 -1.5101880 -1.5089151 -1.5071116 -1.5070895 -1.5065718 -1.5056481 -1.5031176 -1.5030427 -1.5028397 -1.5024236 -1.5023744 -1.5020529 -1.5018996 -1.5018284 -1.4994571 -1.4981012 -1.4975235 -1.4963009 -0.2812582 -0.0907932 -0.0663707 -0.0357171 0.2137532 0.2867274 0.3451737 0.3965465 0.4336635 0.4403812 0.4697252 0.4783946 0.4987811 0.5058839 0.5113320 0.5226193 0.5398607 0.5531497 0.6370409 0.7010203 0.7345478 0.7653630 0.7980778 0.9166043 0.9251038 0.9496343 1.0135245 1.0678000 1.1639115 1.2335647 1.2440879 1.2543839 1.2731226 1.3552814 1.4111159 1.4298941 1.4492425 1.4612918 1.4790982 1.5318239 1.5380562 1.6044292 1.6251479 1.6279241 1.6834482 1.7104055 1.7998793 1.8107283 1.8198069 1.8540530 1.9103892 1.9205073 1.9500233 1.9542150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19934 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141483 -6.5141314 -6.5141079 -6.5141001 -6.5119919 -6.5119877 -6.5116733 -6.5116696 -6.5045700 -6.5045694 -6.5045557 -6.5044717 -5.7618996 -5.7618951 -3.3041226 -3.3041175 -3.2771905 -3.2771857 -3.2564865 -3.2564861 -1.5140047 -1.5137845 -1.5101924 -1.5089207 -1.5070974 -1.5070747 -1.5065752 -1.5056527 -1.5031210 -1.5030471 -1.5028397 -1.5024195 -1.5023777 -1.5020476 -1.5019034 -1.5018298 -1.4994555 -1.4981012 -1.4975216 -1.4963007 -0.2810251 -0.0906156 -0.0661717 -0.0355340 0.2139998 0.2869016 0.3451989 0.3965853 0.4338001 0.4397394 0.4697949 0.4782595 0.4987556 0.5058646 0.5113220 0.5225802 0.5396674 0.5531441 0.6369583 0.7010278 0.7339768 0.7647765 0.7973272 0.9165688 0.9249510 0.9497180 1.0128752 1.0679732 1.1633698 1.2327992 1.2435769 1.2539250 1.2731351 1.3554579 1.4112753 1.4303758 1.4499474 1.4615511 1.4792774 1.5320526 1.5378791 1.6038045 1.6252885 1.6289953 1.6845813 1.7106985 1.7993825 1.8099437 1.8192124 1.8549635 1.9100368 1.9199359 1.9498718 1.9553690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.19989 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141316 -6.5141082 -6.5141003 -6.5119919 -6.5119877 -6.5116733 -6.5116696 -6.5045699 -6.5045693 -6.5045556 -6.5044717 -5.7618994 -5.7618949 -3.3041246 -3.3041195 -3.2771903 -3.2771855 -3.2564863 -3.2564859 -1.5139949 -1.5137753 -1.5101967 -1.5089262 -1.5070832 -1.5070599 -1.5065787 -1.5056573 -1.5031244 -1.5030514 -1.5028395 -1.5024154 -1.5023810 -1.5020423 -1.5019071 -1.5018312 -1.4994539 -1.4981012 -1.4975198 -1.4963006 -0.2807913 -0.0904377 -0.0659722 -0.0353504 0.2142470 0.2870760 0.3452239 0.3966239 0.4339365 0.4390969 0.4698647 0.4781238 0.4987295 0.5058459 0.5113118 0.5225405 0.5394728 0.5531385 0.6368771 0.7010353 0.7334080 0.7641914 0.7965780 0.9165328 0.9247960 0.9498007 1.0122276 1.0681464 1.1628297 1.2320325 1.2430673 1.2534685 1.2731490 1.3556349 1.4114351 1.4308330 1.4506766 1.4618109 1.4794571 1.5322809 1.5377006 1.6031840 1.6254093 1.6300642 1.6857152 1.7110099 1.7988844 1.8091610 1.8186175 1.8558613 1.9096970 1.9193634 1.9497067 1.9565225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20044 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141487 -6.5141318 -6.5141084 -6.5141006 -6.5119918 -6.5119876 -6.5116733 -6.5116696 -6.5045698 -6.5045692 -6.5045556 -6.5044717 -5.7618993 -5.7618948 -3.3041266 -3.3041215 -3.2771902 -3.2771853 -3.2564861 -3.2564857 -1.5139852 -1.5137662 -1.5102011 -1.5089318 -1.5070691 -1.5070452 -1.5065821 -1.5056618 -1.5031279 -1.5030557 -1.5028394 -1.5024114 -1.5023843 -1.5020370 -1.5019107 -1.5018326 -1.4994523 -1.4981012 -1.4975179 -1.4963004 -0.2805569 -0.0902595 -0.0657722 -0.0351664 0.2144948 0.2872505 0.3452487 0.3966624 0.4340726 0.4384539 0.4699348 0.4779874 0.4987026 0.5058277 0.5113015 0.5225002 0.5392771 0.5531329 0.6367974 0.7010430 0.7328414 0.7636078 0.7958301 0.9164964 0.9246386 0.9498826 1.0115816 1.0683198 1.1622910 1.2312646 1.2425590 1.2530143 1.2731641 1.3558123 1.4115953 1.4312668 1.4514290 1.4620713 1.4796375 1.5325089 1.5375206 1.6025677 1.6255102 1.6311306 1.6868499 1.7113395 1.7983852 1.8083803 1.8180223 1.8567453 1.9093709 1.9187899 1.9495282 1.9576756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20099 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141320 -6.5141087 -6.5141009 -6.5119918 -6.5119876 -6.5116732 -6.5116695 -6.5045697 -6.5045691 -6.5045555 -6.5044718 -5.7618992 -5.7618947 -3.3041286 -3.3041235 -3.2771900 -3.2771851 -3.2564859 -3.2564856 -1.5139754 -1.5137570 -1.5102054 -1.5089374 -1.5070550 -1.5070303 -1.5065854 -1.5056664 -1.5031314 -1.5030600 -1.5028392 -1.5024074 -1.5023877 -1.5020317 -1.5019144 -1.5018339 -1.4994507 -1.4981012 -1.4975160 -1.4963003 -0.2803219 -0.0900810 -0.0655717 -0.0349820 0.2147433 0.2874252 0.3452732 0.3967006 0.4342085 0.4378103 0.4700051 0.4778503 0.4986749 0.5058101 0.5112910 0.5224592 0.5390801 0.5531273 0.6367190 0.7010507 0.7322769 0.7630256 0.7950836 0.9164595 0.9244789 0.9499635 1.0109374 1.0684934 1.1617539 1.2304956 1.2420521 1.2525626 1.2731805 1.3559901 1.4117560 1.4316783 1.4522030 1.4623321 1.4798186 1.5327366 1.5373392 1.6019557 1.6255916 1.6321945 1.6879853 1.7116869 1.7978851 1.8076018 1.8174267 1.8576147 1.9090595 1.9182154 1.9493364 1.9588279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20154 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141491 -6.5141322 -6.5141090 -6.5141011 -6.5119918 -6.5119876 -6.5116732 -6.5116695 -6.5045696 -6.5045690 -6.5045555 -6.5044718 -5.7618991 -5.7618946 -3.3041306 -3.3041255 -3.2771898 -3.2771849 -3.2564858 -3.2564854 -1.5139657 -1.5137478 -1.5102097 -1.5089430 -1.5070409 -1.5070155 -1.5065887 -1.5056709 -1.5031350 -1.5030643 -1.5028389 -1.5024034 -1.5023910 -1.5020264 -1.5019179 -1.5018353 -1.4994491 -1.4981012 -1.4975142 -1.4963001 -0.2800863 -0.0899021 -0.0653707 -0.0347971 0.2149923 0.2876000 0.3452976 0.3967387 0.4343440 0.4371662 0.4700757 0.4777126 0.4986466 0.5057930 0.5112804 0.5224177 0.5388820 0.5531217 0.6366420 0.7010586 0.7317145 0.7624448 0.7943385 0.9164221 0.9243168 0.9500435 1.0102950 1.0686671 1.1612183 1.2297256 1.2415465 1.2521131 1.2731983 1.3561683 1.4119172 1.4320688 1.4529973 1.4625934 1.4800003 1.5329640 1.5371564 1.6013481 1.6256536 1.6332557 1.6891213 1.7120521 1.7973844 1.8068256 1.8168308 1.8584684 1.9087640 1.9176399 1.9491313 1.9599795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20209 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141324 -6.5141092 -6.5141014 -6.5119917 -6.5119876 -6.5116732 -6.5116695 -6.5045695 -6.5045689 -6.5045554 -6.5044719 -5.7618990 -5.7618945 -3.3041326 -3.3041275 -3.2771896 -3.2771847 -3.2564856 -3.2564852 -1.5139559 -1.5137386 -1.5102141 -1.5089486 -1.5070268 -1.5070007 -1.5065920 -1.5056755 -1.5031386 -1.5030687 -1.5028386 -1.5023996 -1.5023944 -1.5020211 -1.5019214 -1.5018366 -1.4994475 -1.4981012 -1.4975123 -1.4962999 -0.2798501 -0.0897229 -0.0651693 -0.0346118 0.2152420 0.2877749 0.3453217 0.3967766 0.4344793 0.4365216 0.4701464 0.4775743 0.4986175 0.5057764 0.5112696 0.5223755 0.5386827 0.5531161 0.6365664 0.7010665 0.7311544 0.7618656 0.7935948 0.9163841 0.9241524 0.9501225 1.0096543 1.0688409 1.1606842 1.2289546 1.2410422 1.2516661 1.2732172 1.3563470 1.4120788 1.4324396 1.4538104 1.4628552 1.4801826 1.5331911 1.5369724 1.6007449 1.6256964 1.6343141 1.6902580 1.7124345 1.7968833 1.8060516 1.8162347 1.8593053 1.9084854 1.9170634 1.9489133 1.9611301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20264 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141496 -6.5141326 -6.5141095 -6.5141017 -6.5119917 -6.5119876 -6.5116732 -6.5116695 -6.5045694 -6.5045688 -6.5045553 -6.5044719 -5.7618989 -5.7618944 -3.3041346 -3.3041296 -3.2771894 -3.2771845 -3.2564854 -3.2564851 -1.5139461 -1.5137294 -1.5102184 -1.5089542 -1.5070128 -1.5069859 -1.5065951 -1.5056800 -1.5031422 -1.5030730 -1.5028383 -1.5023979 -1.5023957 -1.5020157 -1.5019248 -1.5018379 -1.4994459 -1.4981013 -1.4975104 -1.4962998 -0.2796132 -0.0895434 -0.0649673 -0.0344261 0.2154923 0.2879500 0.3453457 0.3968144 0.4346142 0.4358764 0.4702174 0.4774353 0.4985878 0.5057604 0.5112586 0.5223326 0.5384823 0.5531104 0.6364921 0.7010745 0.7305964 0.7612878 0.7928524 0.9163457 0.9239855 0.9502005 1.0090154 1.0690149 1.1601518 1.2281825 1.2405394 1.2512215 1.2732375 1.3565260 1.4122408 1.4327922 1.4546407 1.4631175 1.4803656 1.5334180 1.5367873 1.6001463 1.6257204 1.6353696 1.6913953 1.7128339 1.7963819 1.8052802 1.8156383 1.8601241 1.9082252 1.9164861 1.9486824 1.9622795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20319 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141528 -6.5141339 -6.5141139 -6.5141100 -6.5119917 -6.5119886 -6.5116734 -6.5116704 -6.5045693 -6.5045689 -6.5045563 -6.5044723 -5.7618988 -5.7618943 -3.3041374 -3.3041316 -3.2771892 -3.2771845 -3.2564853 -3.2564849 -1.5139404 -1.5137290 -1.5102241 -1.5090365 -1.5071201 -1.5070027 -1.5066162 -1.5057240 -1.5031475 -1.5030962 -1.5028414 -1.5024225 -1.5024017 -1.5020236 -1.5019572 -1.5018392 -1.4994453 -1.4981013 -1.4975086 -1.4963047 -0.2793757 -0.0893636 -0.0647648 -0.0342399 0.2157430 0.2881252 0.3453666 0.3968519 0.4347474 0.4352301 0.4702873 0.4772956 0.4985562 0.5057393 0.5112451 0.5222886 0.5382760 0.5531037 0.6364192 0.7010822 0.7300381 0.7607032 0.7921078 0.9163067 0.9238056 0.9502772 1.0083776 1.0691811 1.1596201 1.2274067 1.2400339 1.2507790 1.2732587 1.3567053 1.4123979 1.4331264 1.4554853 1.4633800 1.4805478 1.5336440 1.5365986 1.5995490 1.6257255 1.6363718 1.6925083 1.7132489 1.7958798 1.8044855 1.8150403 1.8609161 1.9079765 1.9157488 1.9484080 1.9633866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20374 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141530 -6.5141341 -6.5141142 -6.5141102 -6.5119917 -6.5119885 -6.5116734 -6.5116704 -6.5045692 -6.5045688 -6.5045563 -6.5044723 -5.7618987 -5.7618942 -3.3041394 -3.3041336 -3.2771890 -3.2771843 -3.2564851 -3.2564847 -1.5139306 -1.5137198 -1.5102285 -1.5090424 -1.5071053 -1.5069890 -1.5066190 -1.5057289 -1.5031512 -1.5031006 -1.5028410 -1.5024194 -1.5024052 -1.5020183 -1.5019600 -1.5018405 -1.4994437 -1.4981013 -1.4975067 -1.4963045 -0.2791376 -0.0891835 -0.0645618 -0.0340533 0.2159945 0.2883006 0.3453900 0.3968892 0.4345840 0.4348817 0.4703588 0.4771553 0.4985250 0.5057242 0.5112338 0.5222443 0.5380733 0.5530980 0.6363477 0.7010904 0.7294845 0.7601285 0.7913683 0.9162671 0.9236338 0.9503532 1.0077424 1.0693553 1.1590909 1.2266328 1.2395340 1.2503393 1.2732815 1.3568851 1.4125609 1.4334461 1.4563456 1.4636433 1.4807321 1.5338704 1.5364114 1.5989597 1.6257124 1.6374210 1.6936465 1.7136810 1.7953786 1.8037194 1.8144435 1.8616950 1.9077571 1.9151705 1.9481517 1.9645333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20430 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141533 -6.5141343 -6.5141145 -6.5141105 -6.5119916 -6.5119885 -6.5116734 -6.5116703 -6.5045692 -6.5045687 -6.5045562 -6.5044724 -5.7618986 -5.7618941 -3.3041414 -3.3041356 -3.2771888 -3.2771841 -3.2564849 -3.2564846 -1.5139208 -1.5137106 -1.5102328 -1.5090483 -1.5070904 -1.5069755 -1.5066218 -1.5057338 -1.5031549 -1.5031049 -1.5028407 -1.5024165 -1.5024087 -1.5020130 -1.5019626 -1.5018417 -1.4994420 -1.4981013 -1.4975048 -1.4963044 -0.2788989 -0.0890031 -0.0643584 -0.0338663 0.2162467 0.2884760 0.3454133 0.3969264 0.4339376 0.4350157 0.4704305 0.4770143 0.4984932 0.5057097 0.5112223 0.5221993 0.5378695 0.5530923 0.6362775 0.7010986 0.7289332 0.7595553 0.7906301 0.9162270 0.9234594 0.9504282 1.0071092 1.0695297 1.1585633 1.2258580 1.2390356 1.2499020 1.2733054 1.3570653 1.4127242 1.4337513 1.4572188 1.4639071 1.4809169 1.5340965 1.5362232 1.5983752 1.6256813 1.6384669 1.6947852 1.7141289 1.7948778 1.8029562 1.8138466 1.8624520 1.9075599 1.9145914 1.9478832 1.9656784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20485 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141535 -6.5141345 -6.5141147 -6.5141108 -6.5119916 -6.5119885 -6.5116734 -6.5116703 -6.5045691 -6.5045686 -6.5045562 -6.5044724 -5.7618985 -5.7618940 -3.3041434 -3.3041376 -3.2771886 -3.2771839 -3.2564847 -3.2564844 -1.5139110 -1.5137014 -1.5102371 -1.5090542 -1.5070755 -1.5069621 -1.5066243 -1.5057386 -1.5031587 -1.5031093 -1.5028402 -1.5024137 -1.5024122 -1.5020076 -1.5019651 -1.5018429 -1.4994404 -1.4981013 -1.4975029 -1.4963043 -0.2786596 -0.0888224 -0.0641544 -0.0336788 0.2164994 0.2886515 0.3454363 0.3969633 0.4332907 0.4351492 0.4705024 0.4768726 0.4984607 0.5056957 0.5112106 0.5221536 0.5376645 0.5530865 0.6362086 0.7011069 0.7283840 0.7589838 0.7898934 0.9161863 0.9232826 0.9505021 1.0064779 1.0697042 1.1580374 1.2250822 1.2385386 1.2494673 1.2733306 1.3572459 1.4128881 1.4340430 1.4581034 1.4641714 1.4811024 1.5343223 1.5360343 1.5977955 1.6256324 1.6395094 1.6959242 1.7145920 1.7943776 1.8021960 1.8132495 1.8631858 1.9073866 1.9140115 1.9476027 1.9668220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20540 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141537 -6.5141347 -6.5141150 -6.5141110 -6.5119916 -6.5119885 -6.5116733 -6.5116703 -6.5045690 -6.5045685 -6.5045561 -6.5044725 -5.7618984 -5.7618939 -3.3041454 -3.3041397 -3.2771885 -3.2771837 -3.2564846 -3.2564842 -1.5139012 -1.5136922 -1.5102415 -1.5090601 -1.5070606 -1.5069489 -1.5066267 -1.5057435 -1.5031624 -1.5031137 -1.5028398 -1.5024157 -1.5024110 -1.5020023 -1.5019676 -1.5018441 -1.4994388 -1.4981014 -1.4975010 -1.4963041 -0.2784196 -0.0886413 -0.0639500 -0.0334909 0.2167528 0.2888272 0.3454591 0.3970001 0.4326435 0.4352825 0.4705746 0.4767303 0.4984274 0.5056821 0.5111988 0.5221070 0.5374585 0.5530808 0.6361410 0.7011153 0.7278372 0.7584138 0.7891581 0.9161449 0.9231032 0.9505750 1.0058485 1.0698788 1.1575132 1.2243056 1.2380432 1.2490350 1.2733570 1.3574268 1.4130523 1.4343224 1.4589981 1.4644362 1.4812885 1.5345480 1.5358447 1.5972209 1.6255662 1.6405482 1.6970637 1.7150699 1.7938783 1.8014390 1.8126522 1.8638948 1.9072385 1.9134309 1.9473105 1.9679638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20595 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141539 -6.5141349 -6.5141153 -6.5141113 -6.5119915 -6.5119885 -6.5116733 -6.5116703 -6.5045689 -6.5045684 -6.5045561 -6.5044725 -5.7618983 -5.7618937 -3.3041475 -3.3041417 -3.2771883 -3.2771835 -3.2564844 -3.2564841 -1.5138914 -1.5136830 -1.5102458 -1.5090660 -1.5070457 -1.5069358 -1.5066289 -1.5057484 -1.5031662 -1.5031181 -1.5028393 -1.5024193 -1.5024083 -1.5019969 -1.5019699 -1.5018453 -1.4994372 -1.4981014 -1.4974991 -1.4963040 -0.2781790 -0.0884600 -0.0637451 -0.0333026 0.2170068 0.2890029 0.3454816 0.3970366 0.4319960 0.4354153 0.4706470 0.4765874 0.4983935 0.5056691 0.5111868 0.5220597 0.5372515 0.5530750 0.6360747 0.7011237 0.7272926 0.7578455 0.7884243 0.9161030 0.9229212 0.9506469 1.0052211 1.0700536 1.1569907 1.2235282 1.2375494 1.2486052 1.2733846 1.3576081 1.4132170 1.4345905 1.4599016 1.4647014 1.4814752 1.5347734 1.5356546 1.5966513 1.6254829 1.6415834 1.6982035 1.7155622 1.7933800 1.8006854 1.8120549 1.8645777 1.9071173 1.9128496 1.9470069 1.9691037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20650 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141542 -6.5141351 -6.5141156 -6.5141115 -6.5119915 -6.5119885 -6.5116733 -6.5116702 -6.5045688 -6.5045683 -6.5045560 -6.5044726 -5.7618981 -5.7618936 -3.3041495 -3.3041437 -3.2771881 -3.2771833 -3.2564842 -3.2564839 -1.5138816 -1.5136738 -1.5102501 -1.5090718 -1.5070308 -1.5069229 -1.5066309 -1.5057532 -1.5031701 -1.5031225 -1.5028388 -1.5024229 -1.5024058 -1.5019916 -1.5019721 -1.5018465 -1.4994355 -1.4981014 -1.4974972 -1.4963038 -0.2779378 -0.0882783 -0.0635397 -0.0331139 0.2172613 0.2891787 0.3455039 0.3970730 0.4313481 0.4355477 0.4707197 0.4764437 0.4983589 0.5056565 0.5111746 0.5220116 0.5370434 0.5530692 0.6360097 0.7011323 0.7267503 0.7572787 0.7876919 0.9160604 0.9227365 0.9507177 1.0045956 1.0702285 1.1564700 1.2227500 1.2370571 1.2481779 1.2734134 1.3577897 1.4133822 1.4348482 1.4608128 1.4649672 1.4816625 1.5349986 1.5354641 1.5960868 1.6253829 1.6426147 1.6993436 1.7160681 1.7928829 1.7999353 1.8114575 1.8652329 1.9070243 1.9122677 1.9466920 1.9702417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20705 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141348 -6.5141133 -6.5141118 -6.5119915 -6.5119878 -6.5116730 -6.5116702 -6.5045682 -6.5045679 -6.5045559 -6.5044726 -5.7618980 -5.7618935 -3.3041515 -3.3041448 -3.2771877 -3.2771832 -3.2564839 -3.2564837 -1.5138604 -1.5136646 -1.5102545 -1.5090489 -1.5069736 -1.5069103 -1.5066327 -1.5057378 -1.5031530 -1.5031269 -1.5028352 -1.5024265 -1.5024015 -1.5019862 -1.5019712 -1.5018476 -1.4994339 -1.4980991 -1.4974950 -1.4963037 -0.2776960 -0.0880964 -0.0633337 -0.0329246 0.2175172 0.2893547 0.3455260 0.3971112 0.4307018 0.4356798 0.4707927 0.4763046 0.4983237 0.5056444 0.5111650 0.5219626 0.5368343 0.5530642 0.6359501 0.7011416 0.7262102 0.7567137 0.7869610 0.9160179 0.9225493 0.9507874 1.0039722 1.0704054 1.1559510 1.2219841 1.2365664 1.2477578 1.2734434 1.3579717 1.4135478 1.4350989 1.4617315 1.4652335 1.4818505 1.5352236 1.5352741 1.5955316 1.6252666 1.6436562 1.7004840 1.7165872 1.7924355 1.7991890 1.8108875 1.8658591 1.9069611 1.9116870 1.9463663 1.9713775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20760 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141546 -6.5141350 -6.5141136 -6.5141121 -6.5119914 -6.5119878 -6.5116729 -6.5116702 -6.5045681 -6.5045678 -6.5045559 -6.5044726 -5.7618979 -5.7618934 -3.3041535 -3.3041468 -3.2771875 -3.2771830 -3.2564837 -3.2564836 -1.5138506 -1.5136554 -1.5102588 -1.5090549 -1.5069587 -1.5068980 -1.5066341 -1.5057427 -1.5031569 -1.5031313 -1.5028348 -1.5024301 -1.5023993 -1.5019808 -1.5019731 -1.5018487 -1.4994323 -1.4980991 -1.4974931 -1.4963036 -0.2774536 -0.0879141 -0.0631274 -0.0327350 0.2177730 0.2895307 0.3455478 0.3971471 0.4300533 0.4358114 0.4708658 0.4761596 0.4982877 0.5056328 0.5111524 0.5219127 0.5366243 0.5530584 0.6358877 0.7011503 0.7256725 0.7561503 0.7862315 0.9159740 0.9223594 0.9508560 1.0033509 1.0705805 1.1554337 1.2212044 1.2360773 1.2473356 1.2734745 1.3581539 1.4137138 1.4353384 1.4626545 1.4655002 1.4820390 1.5350834 1.5354484 1.5949777 1.6251344 1.6446793 1.7016246 1.7171190 1.7919413 1.7984467 1.8102899 1.8664547 1.9069292 1.9111038 1.9460299 1.9725110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20815 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141548 -6.5141353 -6.5141139 -6.5141123 -6.5119914 -6.5119878 -6.5116729 -6.5116701 -6.5045680 -6.5045677 -6.5045558 -6.5044727 -5.7618978 -5.7618933 -3.3041556 -3.3041489 -3.2771873 -3.2771828 -3.2564836 -3.2564834 -1.5138408 -1.5136462 -1.5102631 -1.5090609 -1.5069438 -1.5068860 -1.5066351 -1.5057477 -1.5031607 -1.5031357 -1.5028343 -1.5024337 -1.5023972 -1.5019753 -1.5019748 -1.5018498 -1.4994306 -1.4980992 -1.4974912 -1.4963034 -0.2772106 -0.0877316 -0.0629205 -0.0325450 0.2180294 0.2897066 0.3455694 0.3971828 0.4294046 0.4359426 0.4709393 0.4760140 0.4982511 0.5056216 0.5111396 0.5218620 0.5364133 0.5530525 0.6358265 0.7011590 0.7251371 0.7555885 0.7855036 0.9159294 0.9221668 0.9509235 1.0027316 1.0707558 1.1549183 1.2204239 1.2355899 1.2469160 1.2735068 1.3583365 1.4138803 1.4355699 1.4635819 1.4657673 1.4822282 1.5348929 1.5356731 1.5944292 1.6249866 1.6456982 1.7027654 1.7176628 1.7914491 1.7977085 1.8096922 1.8670183 1.9069299 1.9105201 1.9456830 1.9736422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20870 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141551 -6.5141355 -6.5141142 -6.5141126 -6.5119914 -6.5119877 -6.5116729 -6.5116701 -6.5045679 -6.5045676 -6.5045558 -6.5044727 -5.7618977 -5.7618932 -3.3041576 -3.3041509 -3.2771871 -3.2771826 -3.2564834 -3.2564832 -1.5138310 -1.5136370 -1.5102674 -1.5090669 -1.5069289 -1.5068745 -1.5066358 -1.5057527 -1.5031646 -1.5031401 -1.5028338 -1.5024373 -1.5023953 -1.5019764 -1.5019699 -1.5018509 -1.4994290 -1.4980992 -1.4974892 -1.4963033 -0.2769669 -0.0875487 -0.0627131 -0.0323546 0.2182864 0.2898827 0.3455907 0.3972183 0.4287557 0.4360733 0.4710130 0.4758677 0.4982139 0.5056108 0.5111267 0.5218102 0.5362013 0.5530466 0.6357665 0.7011679 0.7246039 0.7550285 0.7847771 0.9158841 0.9219715 0.9509899 1.0021145 1.0709312 1.1544046 1.2196427 1.2351041 1.2464989 1.2735403 1.3585194 1.4140473 1.4357941 1.4645125 1.4660350 1.4824179 1.5347028 1.5358975 1.5938863 1.6248237 1.6467125 1.7039062 1.7182179 1.7909591 1.7969748 1.8090946 1.8675488 1.9069647 1.9099358 1.9453260 1.9747709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20925 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141553 -6.5141357 -6.5141145 -6.5141129 -6.5119914 -6.5119877 -6.5116728 -6.5116701 -6.5045678 -6.5045675 -6.5045557 -6.5044728 -5.7618976 -5.7618930 -3.3041596 -3.3041530 -3.2771869 -3.2771824 -3.2564832 -3.2564830 -1.5138212 -1.5136278 -1.5102718 -1.5090730 -1.5069139 -1.5068633 -1.5066360 -1.5057577 -1.5031685 -1.5031445 -1.5028332 -1.5024410 -1.5023934 -1.5019779 -1.5019645 -1.5018520 -1.4994273 -1.4980992 -1.4974873 -1.4963031 -0.2767226 -0.0873656 -0.0625052 -0.0321637 0.2185441 0.2900588 0.3456118 0.3972535 0.4281065 0.4362036 0.4710869 0.4757208 0.4981760 0.5056005 0.5111135 0.5217576 0.5359885 0.5530407 0.6357078 0.7011768 0.7240732 0.7544702 0.7840521 0.9158380 0.9217734 0.9510551 1.0014994 1.0711067 1.1538928 1.2188609 1.2346200 1.2460845 1.2735749 1.3587025 1.4142147 1.4360117 1.4654455 1.4663031 1.4826083 1.5345132 1.5361218 1.5933489 1.6246459 1.6477220 1.7050472 1.7187838 1.7904715 1.7962458 1.8084970 1.8680448 1.9070347 1.9093510 1.9449591 1.9758968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20980 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141555 -6.5141359 -6.5141148 -6.5141131 -6.5119913 -6.5119877 -6.5116728 -6.5116700 -6.5045677 -6.5045674 -6.5045557 -6.5044728 -5.7618974 -5.7618929 -3.3041617 -3.3041550 -3.2771867 -3.2771822 -3.2564830 -3.2564829 -1.5138114 -1.5136186 -1.5102761 -1.5090790 -1.5068990 -1.5068528 -1.5066356 -1.5057627 -1.5031725 -1.5031489 -1.5028327 -1.5024447 -1.5023917 -1.5019792 -1.5019590 -1.5018530 -1.4994257 -1.4980993 -1.4974854 -1.4963030 -0.2764777 -0.0871822 -0.0622969 -0.0319724 0.2188023 0.2902349 0.3456327 0.3972885 0.4274572 0.4363334 0.4711611 0.4755732 0.4981374 0.5055906 0.5111001 0.5217039 0.5357749 0.5530348 0.6356503 0.7011859 0.7235447 0.7539136 0.7833286 0.9157913 0.9215726 0.9511192 1.0008865 1.0712824 1.1533828 1.2180784 1.2341377 1.2456727 1.2736106 1.3588860 1.4143825 1.4362231 1.4663798 1.4665717 1.4827992 1.5343246 1.5363460 1.5928173 1.6244538 1.6487267 1.7061881 1.7193598 1.7899866 1.7955218 1.8078994 1.8685053 1.9071411 1.9087658 1.9445826 1.9770200 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21035 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141557 -6.5141361 -6.5141151 -6.5141134 -6.5119913 -6.5119877 -6.5116728 -6.5116700 -6.5045676 -6.5045673 -6.5045556 -6.5044729 -5.7618973 -5.7618928 -3.3041637 -3.3041571 -3.2771865 -3.2771820 -3.2564829 -3.2564827 -1.5138016 -1.5136095 -1.5102804 -1.5090850 -1.5068840 -1.5068428 -1.5066346 -1.5057676 -1.5031765 -1.5031533 -1.5028321 -1.5024484 -1.5023902 -1.5019803 -1.5019535 -1.5018541 -1.4994240 -1.4980993 -1.4974835 -1.4963029 -0.2762322 -0.0869985 -0.0620880 -0.0317807 0.2190611 0.2904110 0.3456533 0.3973233 0.4268077 0.4364627 0.4712356 0.4754249 0.4980982 0.5055812 0.5110865 0.5216491 0.5355604 0.5530289 0.6355940 0.7011950 0.7230187 0.7533588 0.7826067 0.9157438 0.9213690 0.9511821 1.0002758 1.0714581 1.1528746 1.2172953 1.2336570 1.2452635 1.2736475 1.3590697 1.4145508 1.4364291 1.4668408 1.4673145 1.4829908 1.5341370 1.5365700 1.5922915 1.6242477 1.6497263 1.7073290 1.7199453 1.7895048 1.7948031 1.8073020 1.8689295 1.9072847 1.9081801 1.9441968 1.9781403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21090 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141559 -6.5141363 -6.5141154 -6.5141137 -6.5119913 -6.5119877 -6.5116728 -6.5116700 -6.5045675 -6.5045672 -6.5045556 -6.5044729 -5.7618972 -5.7618927 -3.3041658 -3.3041591 -3.2771863 -3.2771818 -3.2564827 -3.2564825 -1.5137918 -1.5136003 -1.5102847 -1.5090910 -1.5068690 -1.5068336 -1.5066329 -1.5057726 -1.5031805 -1.5031577 -1.5028315 -1.5024521 -1.5023888 -1.5019814 -1.5019480 -1.5018551 -1.4994224 -1.4980993 -1.4974816 -1.4963027 -0.2759861 -0.0868145 -0.0618787 -0.0315886 0.2193206 0.2905871 0.3456736 0.3973578 0.4261581 0.4365916 0.4713104 0.4752760 0.4980584 0.5055721 0.5110727 0.5215933 0.5353451 0.5530229 0.6355389 0.7012041 0.7224949 0.7528057 0.7818863 0.9156955 0.9211626 0.9512439 0.9996673 1.0716340 1.1523684 1.2165116 1.2331781 1.2448569 1.2736855 1.3592537 1.4147195 1.4366299 1.4671103 1.4682488 1.4831829 1.5339509 1.5367938 1.5917716 1.6240281 1.6507207 1.7084699 1.7205394 1.7890261 1.7940899 1.8067046 1.8693166 1.9074663 1.9075939 1.9438018 1.9792574 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21145 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141562 -6.5141365 -6.5141157 -6.5141139 -6.5119912 -6.5119877 -6.5116727 -6.5116699 -6.5045674 -6.5045672 -6.5045555 -6.5044730 -5.7618971 -5.7618926 -3.3041678 -3.3041611 -3.2771861 -3.2771816 -3.2564825 -3.2564824 -1.5137820 -1.5135911 -1.5102890 -1.5090970 -1.5068540 -1.5068251 -1.5066303 -1.5057776 -1.5031845 -1.5031621 -1.5028308 -1.5024559 -1.5023875 -1.5019822 -1.5019425 -1.5018561 -1.4994207 -1.4980994 -1.4974797 -1.4963026 -0.2757393 -0.0866302 -0.0616689 -0.0313960 0.2195806 0.2907633 0.3456937 0.3973921 0.4255084 0.4367199 0.4713854 0.4751264 0.4980180 0.5055635 0.5110588 0.5215364 0.5351291 0.5530169 0.6354850 0.7012134 0.7219736 0.7522544 0.7811674 0.9156464 0.9209533 0.9513045 0.9990610 1.0718100 1.1518640 1.2157273 1.2327010 1.2444530 1.2737246 1.3594379 1.4148887 1.4368262 1.4673803 1.4691818 1.4833756 1.5337665 1.5370176 1.5912577 1.6237952 1.6517095 1.7096105 1.7211415 1.7885509 1.7933827 1.8061074 1.8696662 1.9070074 1.9076864 1.9433980 1.9803714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21200 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141564 -6.5141367 -6.5141160 -6.5141142 -6.5119912 -6.5119877 -6.5116727 -6.5116699 -6.5045673 -6.5045671 -6.5045555 -6.5044730 -5.7618970 -5.7618925 -3.3041698 -3.3041632 -3.2771859 -3.2771814 -3.2564823 -3.2564822 -1.5137722 -1.5135819 -1.5102933 -1.5091031 -1.5068390 -1.5068176 -1.5066269 -1.5057826 -1.5031885 -1.5031665 -1.5028301 -1.5024596 -1.5023864 -1.5019829 -1.5019370 -1.5018571 -1.4994190 -1.4980994 -1.4974777 -1.4963024 -0.2754920 -0.0864457 -0.0614586 -0.0312031 0.2198412 0.2909394 0.3457135 0.3974262 0.4248586 0.4368477 0.4714607 0.4749761 0.4979769 0.5055552 0.5110446 0.5214783 0.5349124 0.5530109 0.6354323 0.7012227 0.7214547 0.7517049 0.7804500 0.9155966 0.9207411 0.9513639 0.9984569 1.0719861 1.1513616 1.2149424 1.2322256 1.2440517 1.2737648 1.3596224 1.4150583 1.4370181 1.4676508 1.4701126 1.4835689 1.5335842 1.5372411 1.5907499 1.6235495 1.6526926 1.7107510 1.7217509 1.7880795 1.7926818 1.8055103 1.8699780 1.9064204 1.9079453 1.9429857 1.9814819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21256 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141566 -6.5141369 -6.5141163 -6.5141144 -6.5119912 -6.5119877 -6.5116727 -6.5116699 -6.5045672 -6.5045670 -6.5045554 -6.5044731 -5.7618969 -5.7618924 -3.3041719 -3.3041652 -3.2771857 -3.2771812 -3.2564822 -3.2564820 -1.5137623 -1.5135727 -1.5102976 -1.5091091 -1.5068240 -1.5068109 -1.5066225 -1.5057876 -1.5031926 -1.5031709 -1.5028295 -1.5024634 -1.5023854 -1.5019834 -1.5019315 -1.5018580 -1.4994174 -1.4980995 -1.4974758 -1.4963023 -0.2752440 -0.0862608 -0.0612479 -0.0310097 0.2201025 0.2911155 0.3457331 0.3974600 0.4242088 0.4369749 0.4715362 0.4748252 0.4979353 0.5055473 0.5110301 0.5214190 0.5346950 0.5530049 0.6353807 0.7012321 0.7209381 0.7511572 0.7797342 0.9155459 0.9205261 0.9514220 0.9978552 1.0721623 1.1508611 1.2141571 1.2317521 1.2436532 1.2738061 1.3598072 1.4152284 1.4372062 1.4679217 1.4710403 1.4837628 1.5334043 1.5374646 1.5902484 1.6232914 1.6536698 1.7118913 1.7223667 1.7876121 1.7919876 1.8049133 1.8702519 1.9058331 1.9082431 1.9425650 1.9825888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21311 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141568 -6.5141371 -6.5141166 -6.5141147 -6.5119911 -6.5119876 -6.5116726 -6.5116698 -6.5045671 -6.5045669 -6.5045554 -6.5044731 -5.7618967 -5.7618923 -3.3041739 -3.3041673 -3.2771855 -3.2771810 -3.2564820 -3.2564818 -1.5137525 -1.5135636 -1.5103019 -1.5091151 -1.5068090 -1.5068052 -1.5066172 -1.5057925 -1.5031966 -1.5031754 -1.5028287 -1.5024672 -1.5023846 -1.5019838 -1.5019259 -1.5018590 -1.4994157 -1.4980995 -1.4974739 -1.4963021 -0.2749954 -0.0860757 -0.0610366 -0.0308159 0.2203643 0.2912916 0.3457524 0.3974936 0.4235589 0.4371016 0.4716121 0.4746736 0.4978930 0.5055397 0.5110155 0.5213585 0.5344770 0.5529988 0.6353303 0.7012416 0.7204239 0.7506114 0.7790200 0.9154944 0.9203081 0.9514789 0.9972557 1.0723387 1.1503625 1.2133711 1.2312804 1.2432573 1.2738485 1.3599921 1.4153989 1.4373907 1.4681931 1.4719642 1.4839573 1.5332273 1.5376880 1.5897532 1.6230212 1.6546408 1.7130312 1.7229882 1.7871490 1.7913006 1.8043166 1.8704882 1.9052455 1.9085794 1.9421362 1.9836920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21366 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141571 -6.5141373 -6.5141169 -6.5141150 -6.5119911 -6.5119876 -6.5116726 -6.5116698 -6.5045670 -6.5045668 -6.5045553 -6.5044732 -5.7618966 -5.7618921 -3.3041760 -3.3041694 -3.2771853 -3.2771809 -3.2564818 -3.2564817 -1.5137427 -1.5135544 -1.5103062 -1.5091212 -1.5068005 -1.5067939 -1.5066109 -1.5057975 -1.5032007 -1.5031798 -1.5028280 -1.5024710 -1.5023839 -1.5019840 -1.5019204 -1.5018599 -1.4994140 -1.4980995 -1.4974719 -1.4963020 -0.2747462 -0.0858903 -0.0608249 -0.0306217 0.2206268 0.2914676 0.3457715 0.3975269 0.4229091 0.4372278 0.4716882 0.4745213 0.4978501 0.5055326 0.5110007 0.5212966 0.5342584 0.5529927 0.6352811 0.7012512 0.7199122 0.7500674 0.7783074 0.9154420 0.9200872 0.9515346 0.9966585 1.0725152 1.1498659 1.2125847 1.2308106 1.2428641 1.2738919 1.3601773 1.4155698 1.4375719 1.4684649 1.4728832 1.4841523 1.5330535 1.5379112 1.5892644 1.6227394 1.6556054 1.7141708 1.7236144 1.7866906 1.7906212 1.8037200 1.8706873 1.9046576 1.9089541 1.9416996 1.9847913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21421 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141573 -6.5141375 -6.5141172 -6.5141152 -6.5119911 -6.5119876 -6.5116726 -6.5116698 -6.5045669 -6.5045667 -6.5045553 -6.5044732 -5.7618965 -5.7618920 -3.3041780 -3.3041714 -3.2771851 -3.2771807 -3.2564816 -3.2564815 -1.5137329 -1.5135452 -1.5103105 -1.5091272 -1.5067968 -1.5067789 -1.5066036 -1.5058025 -1.5032048 -1.5031842 -1.5028273 -1.5024748 -1.5023834 -1.5019840 -1.5019148 -1.5018608 -1.4994124 -1.4980996 -1.4974700 -1.4963019 -0.2744964 -0.0857047 -0.0606127 -0.0304271 0.2208898 0.2916436 0.3457902 0.3975599 0.4222592 0.4373533 0.4717646 0.4743684 0.4978067 0.5055257 0.5109856 0.5212334 0.5340393 0.5529866 0.6352330 0.7012609 0.7194029 0.7495252 0.7775963 0.9153889 0.9198633 0.9515891 0.9960637 1.0726917 1.1493713 1.2117979 1.2303426 1.2424737 1.2739365 1.3603627 1.4157412 1.4377502 1.4687372 1.4737966 1.4843479 1.5328835 1.5381344 1.5887822 1.6224463 1.6565634 1.7153099 1.7242447 1.7862370 1.7899499 1.8031237 1.8708500 1.9040694 1.9093663 1.9412554 1.9858866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21476 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141575 -6.5141377 -6.5141175 -6.5141155 -6.5119910 -6.5119876 -6.5116725 -6.5116697 -6.5045668 -6.5045666 -6.5045552 -6.5044733 -5.7618964 -5.7618919 -3.3041801 -3.3041735 -3.2771850 -3.2771805 -3.2564815 -3.2564813 -1.5137231 -1.5135360 -1.5103148 -1.5091333 -1.5067940 -1.5067638 -1.5065954 -1.5058075 -1.5032090 -1.5031886 -1.5028265 -1.5024787 -1.5023831 -1.5019839 -1.5019092 -1.5018617 -1.4994107 -1.4980996 -1.4974681 -1.4963017 -0.2742460 -0.0855188 -0.0604000 -0.0302320 0.2211535 0.2918196 0.3458087 0.3975927 0.4216094 0.4374783 0.4718413 0.4742148 0.4977626 0.5055192 0.5109703 0.5211688 0.5338198 0.5529805 0.6351860 0.7012706 0.7188960 0.7489849 0.7768868 0.9153348 0.9196364 0.9516423 0.9954713 1.0728684 1.1488787 1.2110105 1.2298765 1.2420859 1.2739821 1.3605483 1.4159131 1.4379257 1.4690099 1.4747035 1.4845441 1.5327177 1.5383574 1.5883066 1.6221422 1.6575144 1.7164485 1.7248780 1.7857886 1.7892873 1.8025276 1.8709770 1.9034809 1.9098153 1.9408039 1.9869775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21531 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141577 -6.5141380 -6.5141177 -6.5141158 -6.5119910 -6.5119876 -6.5116725 -6.5116697 -6.5045667 -6.5045665 -6.5045552 -6.5044733 -5.7618963 -5.7618918 -3.3041822 -3.3041755 -3.2771848 -3.2771803 -3.2564813 -3.2564812 -1.5137133 -1.5135269 -1.5103191 -1.5091393 -1.5067920 -1.5067488 -1.5065863 -1.5058125 -1.5032131 -1.5031931 -1.5028257 -1.5024825 -1.5023829 -1.5019835 -1.5019036 -1.5018626 -1.4994090 -1.4980997 -1.4974661 -1.4963016 -0.2739950 -0.0853326 -0.0601868 -0.0300366 0.2214177 0.2919954 0.3458270 0.3976252 0.4209597 0.4376026 0.4719183 0.4740606 0.4977180 0.5055130 0.5109548 0.5211028 0.5335999 0.5529743 0.6351402 0.7012804 0.7183915 0.7484466 0.7761789 0.9152798 0.9194065 0.9516942 0.9948812 1.0730452 1.1483882 1.2102227 1.2294124 1.2417010 1.2740288 1.3607341 1.4160854 1.4380987 1.4692831 1.4756029 1.4847408 1.5325566 1.5385804 1.5878379 1.6218276 1.6584583 1.7175866 1.7255134 1.7853458 1.7886339 1.8019318 1.8710695 1.9028922 1.9103000 1.9403452 1.9880639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21586 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141580 -6.5141382 -6.5141180 -6.5141160 -6.5119910 -6.5119876 -6.5116725 -6.5116697 -6.5045666 -6.5045664 -6.5045551 -6.5044734 -5.7618961 -5.7618917 -3.3041842 -3.3041776 -3.2771846 -3.2771801 -3.2564811 -3.2564810 -1.5137034 -1.5135177 -1.5103233 -1.5091453 -1.5067907 -1.5067337 -1.5065765 -1.5058175 -1.5032173 -1.5031975 -1.5028249 -1.5024864 -1.5023829 -1.5019830 -1.5018980 -1.5018635 -1.4994073 -1.4980997 -1.4974642 -1.4963014 -0.2737433 -0.0851462 -0.0599731 -0.0298407 0.2216826 0.2921712 0.3458449 0.3976575 0.4203101 0.4377263 0.4719956 0.4739056 0.4976729 0.5055072 0.5109390 0.5210352 0.5333796 0.5529681 0.6350954 0.7012903 0.7178896 0.7479101 0.7754726 0.9152240 0.9191736 0.9517448 0.9942936 1.0732222 1.1478996 1.2094345 1.2289502 1.2413188 1.2740765 1.3609200 1.4162581 1.4382694 1.4695567 1.4764940 1.4849381 1.5324008 1.5388033 1.5873761 1.6215028 1.6593948 1.7187240 1.7261500 1.7849088 1.7879904 1.8013362 1.8711286 1.9023033 1.9108192 1.9398796 1.9891457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.21641 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141582 -6.5141384 -6.5141183 -6.5141163 -6.5119910 -6.5119876 -6.5116725 -6.5116696 -6.5045665 -6.5045663 -6.5045551 -6.5044734 -5.7618960 -5.7618916 -3.3041863 -3.3041797 -3.2771844 -3.2771799 -3.2564809 -3.2564808 -1.5136936 -1.5135086 -1.5103276 -1.5091514 -1.5067901 -1.5067186 -1.5065660 -1.5058224 -1.5032214 -1.5032019 -1.5028240 -1.5024903 -1.5023831 -1.5019824 -1.5018924 -1.5018643 -1.4994056 -1.4980997 -1.4974622 -1.4963013 -0.2734911 -0.0849594 -0.0597590 -0.0296444 0.2219480 0.2923469 0.3458626 0.3976894 0.4196606 0.4378493 0.4720732 0.4737500 0.4976272 0.5055016 0.5109230 0.5209661 0.5331591 0.5529619 0.6350518 0.7013003 0.7173900 0.7473755 0.7747680 0.9151672 0.9189376 0.9517941 0.9937084 1.0733992 1.1474132 1.2086459 1.2284899 1.2409393 1.2741253 1.3611062 1.4164313 1.4384381 1.4698308 1.4773758 1.4851359 1.5322510 1.5390261 1.5869213 1.6211680 1.6603235 1.7198607 1.7267868 1.7844780 1.7873574 1.8007410 1.8711558 1.9017142 1.9113716 1.9394073 1.9902226 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21696 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141584 -6.5141386 -6.5141186 -6.5141166 -6.5119909 -6.5119875 -6.5116724 -6.5116696 -6.5045664 -6.5045662 -6.5045550 -6.5044735 -5.7618959 -5.7618915 -3.3041883 -3.3041817 -3.2771842 -3.2771797 -3.2564807 -3.2564806 -1.5136838 -1.5134994 -1.5103319 -1.5091574 -1.5067901 -1.5067035 -1.5065549 -1.5058274 -1.5032256 -1.5032064 -1.5028232 -1.5024942 -1.5023834 -1.5019815 -1.5018867 -1.5018652 -1.4994039 -1.4980998 -1.4974603 -1.4963011 -0.2732382 -0.0847725 -0.0595444 -0.0294477 0.2222141 0.2925225 0.3458800 0.3977211 0.4190113 0.4379717 0.4721511 0.4735938 0.4975809 0.5054963 0.5109068 0.5208953 0.5329383 0.5529557 0.6350092 0.7013103 0.7168929 0.7468429 0.7740650 0.9151096 0.9186985 0.9518421 0.9931256 1.0735764 1.1469288 1.2078569 1.2280317 1.2405627 1.2741751 1.3612925 1.4166050 1.4386048 1.4701053 1.4782473 1.4853343 1.5321077 1.5392489 1.5864737 1.6208238 1.6612443 1.7209967 1.7274226 1.7840536 1.7867358 1.8001461 1.8711524 1.9011249 1.9119558 1.9389285 1.9912943 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.21751 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141586 -6.5141388 -6.5141189 -6.5141168 -6.5119909 -6.5119875 -6.5116724 -6.5116696 -6.5045663 -6.5045661 -6.5045550 -6.5044735 -5.7618958 -5.7618914 -3.3041904 -3.3041838 -3.2771840 -3.2771795 -3.2564806 -3.2564805 -1.5136740 -1.5134903 -1.5103361 -1.5091635 -1.5067906 -1.5066884 -1.5065433 -1.5058324 -1.5032298 -1.5032108 -1.5028223 -1.5024981 -1.5023839 -1.5019805 -1.5018811 -1.5018660 -1.4994022 -1.4980998 -1.4974583 -1.4963010 -0.2729847 -0.0845853 -0.0593293 -0.0292506 0.2224807 0.2926979 0.3458971 0.3977526 0.4183622 0.4380934 0.4722293 0.4734369 0.4975341 0.5054913 0.5108903 0.5208228 0.5327174 0.5529494 0.6349678 0.7013204 0.7163984 0.7463123 0.7733636 0.9150509 0.9184563 0.9518887 0.9925453 1.0737536 1.1464465 1.2070676 1.2275754 1.2401888 1.2742259 1.3614790 1.4167791 1.4387697 1.4703802 1.4791076 1.4855332 1.5319716 1.5394716 1.5860334 1.6204703 1.6621567 1.7221318 1.7280563 1.7836361 1.7861262 1.7995515 1.8711200 1.9005355 1.9125703 1.9384434 1.9923607 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21806 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141589 -6.5141390 -6.5141192 -6.5141171 -6.5119909 -6.5119875 -6.5116724 -6.5116695 -6.5045662 -6.5045660 -6.5045549 -6.5044736 -5.7618957 -5.7618912 -3.3041924 -3.3041858 -3.2771838 -3.2771793 -3.2564804 -3.2564803 -1.5136642 -1.5134811 -1.5103404 -1.5091695 -1.5067915 -1.5066733 -1.5065312 -1.5058374 -1.5032340 -1.5032152 -1.5028214 -1.5025020 -1.5023845 -1.5019793 -1.5018754 -1.5018668 -1.4994005 -1.4980999 -1.4974564 -1.4963009 -0.2727306 -0.0843978 -0.0591138 -0.0290531 0.2227479 0.2928732 0.3459140 0.3977837 0.4177132 0.4382144 0.4723078 0.4732793 0.4974867 0.5054866 0.5108736 0.5207486 0.5324965 0.5529431 0.6349273 0.7013306 0.7159062 0.7457836 0.7726638 0.9149913 0.9182110 0.9519340 0.9919675 1.0739310 1.1459663 1.2062779 1.2271211 1.2398177 1.2742778 1.3616656 1.4169536 1.4389331 1.4706556 1.4799556 1.4857327 1.5318435 1.5396942 1.5856005 1.6201079 1.6630605 1.7232660 1.7286869 1.7832258 1.7855296 1.7989572 1.8710603 1.8999459 1.9132136 1.9379523 1.9934215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.21861 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141591 -6.5141392 -6.5141195 -6.5141174 -6.5119908 -6.5119875 -6.5116723 -6.5116695 -6.5045661 -6.5045659 -6.5045548 -6.5044736 -5.7618955 -5.7618911 -3.3041945 -3.3041879 -3.2771836 -3.2771791 -3.2564802 -3.2564801 -1.5136544 -1.5134720 -1.5103447 -1.5091756 -1.5067929 -1.5066581 -1.5065188 -1.5058424 -1.5032382 -1.5032197 -1.5028205 -1.5025060 -1.5023853 -1.5019780 -1.5018698 -1.5018676 -1.4993988 -1.4980999 -1.4974544 -1.4963007 -0.2724759 -0.0842100 -0.0588977 -0.0288552 0.2230158 0.2930484 0.3459305 0.3978145 0.4170645 0.4383347 0.4723866 0.4731210 0.4974389 0.5054821 0.5108567 0.5206724 0.5322756 0.5529368 0.6348880 0.7013409 0.7154166 0.7452568 0.7719657 0.9149308 0.9179625 0.9519780 0.9913923 1.0741085 1.1454882 1.2054878 1.2266689 1.2394495 1.2743306 1.3618524 1.4171286 1.4390949 1.4709314 1.4807901 1.4859327 1.5317241 1.5399168 1.5851752 1.6197370 1.6639554 1.7243992 1.7293130 1.7828231 1.7849468 1.7983633 1.8709746 1.8993562 1.9138841 1.9374552 1.9944765 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21916 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141593 -6.5141394 -6.5141198 -6.5141176 -6.5119908 -6.5119875 -6.5116723 -6.5116695 -6.5045660 -6.5045658 -6.5045548 -6.5044737 -5.7618954 -5.7618910 -3.3041966 -3.3041900 -3.2771834 -3.2771789 -3.2564800 -3.2564799 -1.5136446 -1.5134629 -1.5103489 -1.5091816 -1.5067945 -1.5066430 -1.5065060 -1.5058473 -1.5032425 -1.5032241 -1.5028196 -1.5025099 -1.5023863 -1.5019765 -1.5018684 -1.5018641 -1.4993971 -1.4981000 -1.4974524 -1.4963006 -0.2722206 -0.0840221 -0.0586812 -0.0286569 0.2232842 0.2932234 0.3459468 0.3978451 0.4164161 0.4384543 0.4724657 0.4729621 0.4973905 0.5054778 0.5108395 0.5205944 0.5320547 0.5529304 0.6348497 0.7013513 0.7149295 0.7447321 0.7712693 0.9148693 0.9177108 0.9520205 0.9908195 1.0742861 1.1450123 1.2046975 1.2262188 1.2390841 1.2743845 1.3620393 1.4173040 1.4392554 1.4712077 1.4816102 1.4861332 1.5316142 1.5401394 1.5847577 1.6193578 1.6648410 1.7255313 1.7299334 1.7824282 1.7843789 1.7977698 1.8708648 1.8987664 1.9145802 1.9369525 1.9955254 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.21971 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141595 -6.5141396 -6.5141201 -6.5141179 -6.5119908 -6.5119875 -6.5116723 -6.5116694 -6.5045659 -6.5045657 -6.5045547 -6.5044737 -5.7618953 -5.7618909 -3.3041986 -3.3041921 -3.2771832 -3.2771787 -3.2564798 -3.2564798 -1.5136347 -1.5134538 -1.5103532 -1.5091877 -1.5067964 -1.5066279 -1.5064930 -1.5058523 -1.5032467 -1.5032285 -1.5028187 -1.5025139 -1.5023874 -1.5019748 -1.5018691 -1.5018584 -1.4993954 -1.4981000 -1.4974505 -1.4963004 -0.2719647 -0.0838338 -0.0584642 -0.0284581 0.2235532 0.2933983 0.3459627 0.3978753 0.4157679 0.4385731 0.4725452 0.4728025 0.4973416 0.5054738 0.5108220 0.5205143 0.5318341 0.5529241 0.6348125 0.7013617 0.7144449 0.7442094 0.7705746 0.9148067 0.9174560 0.9520617 0.9902493 1.0744638 1.1445385 1.2039068 1.2257707 1.2387216 1.2744394 1.3622263 1.4174799 1.4394147 1.4714844 1.4824147 1.4863343 1.5315147 1.5403619 1.5843481 1.6189706 1.6657170 1.7266623 1.7305467 1.7820417 1.7838270 1.7971767 1.8707322 1.8981766 1.9153004 1.9364443 1.9965680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22026 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141597 -6.5141398 -6.5141204 -6.5141182 -6.5119907 -6.5119875 -6.5116722 -6.5116694 -6.5045658 -6.5045656 -6.5045547 -6.5044738 -5.7618952 -5.7618908 -3.3042007 -3.3041941 -3.2771830 -3.2771785 -3.2564797 -3.2564796 -1.5136249 -1.5134446 -1.5103574 -1.5091937 -1.5067985 -1.5066127 -1.5064797 -1.5058573 -1.5032510 -1.5032330 -1.5028178 -1.5025179 -1.5023886 -1.5019729 -1.5018699 -1.5018526 -1.4993937 -1.4981001 -1.4974485 -1.4963003 -0.2717081 -0.0836454 -0.0582468 -0.0282590 0.2238228 0.2935729 0.3459784 0.3979052 0.4151201 0.4386912 0.4726249 0.4726423 0.4972922 0.5054700 0.5108043 0.5204322 0.5316137 0.5529176 0.6347763 0.7013722 0.7139628 0.7436887 0.7698815 0.9147432 0.9171979 0.9521015 0.9896817 1.0746416 1.1440669 1.2031158 1.2253247 1.2383619 1.2744953 1.3624135 1.4176563 1.4395729 1.4717615 1.4832024 1.4865359 1.5314264 1.5405844 1.5839465 1.6185757 1.6665831 1.7277920 1.7311515 1.7816638 1.7832921 1.7965840 1.8705786 1.8975867 1.9160433 1.9359307 1.9976039 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22081 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141600 -6.5141400 -6.5141207 -6.5141184 -6.5119907 -6.5119874 -6.5116722 -6.5116694 -6.5045657 -6.5045655 -6.5045546 -6.5044738 -5.7618951 -5.7618907 -3.3042028 -3.3041962 -3.2771828 -3.2771783 -3.2564795 -3.2564794 -1.5136151 -1.5134355 -1.5103616 -1.5091998 -1.5068009 -1.5065976 -1.5064662 -1.5058622 -1.5032552 -1.5032374 -1.5028168 -1.5025219 -1.5023900 -1.5019709 -1.5018706 -1.5018469 -1.4993920 -1.4981001 -1.4974465 -1.4963001 -0.2714510 -0.0834567 -0.0580288 -0.0280595 0.2240930 0.2937474 0.3459938 0.3979348 0.4144726 0.4388085 0.4724814 0.4727050 0.4972424 0.5054665 0.5107864 0.5203478 0.5313937 0.5529112 0.6347411 0.7013828 0.7134832 0.7431701 0.7691901 0.9146786 0.9169366 0.9521399 0.9891166 1.0748195 1.1435975 1.2023246 1.2248809 1.2380050 1.2745522 1.3626007 1.4178330 1.4397300 1.4720390 1.4839721 1.4867381 1.5313503 1.5408069 1.5835532 1.6181734 1.6674388 1.7289203 1.7317463 1.7812950 1.7827756 1.7959918 1.8704053 1.8969967 1.9168072 1.9354120 1.9986329 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)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22137 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141602 -6.5141402 -6.5141210 -6.5141187 -6.5119907 -6.5119874 -6.5116722 -6.5116693 -6.5045656 -6.5045654 -6.5045546 -6.5044739 -5.7618949 -5.7618906 -3.3042048 -3.3041983 -3.2771826 -3.2771781 -3.2564793 -3.2564792 -1.5136053 -1.5134264 -1.5103659 -1.5092058 -1.5068034 -1.5065824 -1.5064525 -1.5058672 -1.5032595 -1.5032419 -1.5028158 -1.5025259 -1.5023916 -1.5019688 -1.5018714 -1.5018412 -1.4993903 -1.4981002 -1.4974445 -1.4963000 -0.2711932 -0.0832677 -0.0578104 -0.0278595 0.2243638 0.2939216 0.3460089 0.3979642 0.4138255 0.4389249 0.4723198 0.4727854 0.4971920 0.5054631 0.5107682 0.5202612 0.5311741 0.5529047 0.6347069 0.7013935 0.7130062 0.7426535 0.7685004 0.9146130 0.9166721 0.9521768 0.9885542 1.0749976 1.1431303 1.2015331 1.2244392 1.2376511 1.2746101 1.3627880 1.4180102 1.4398862 1.4723169 1.4847226 1.4869407 1.5312873 1.5410294 1.5831684 1.6177640 1.6682838 1.7300472 1.7323295 1.7809356 1.7822787 1.7954000 1.8702140 1.8964067 1.9175909 1.9348883 1.9996547 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22192 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141604 -6.5141404 -6.5141213 -6.5141189 -6.5119906 -6.5119874 -6.5116721 -6.5116693 -6.5045655 -6.5045653 -6.5045545 -6.5044739 -5.7618948 -5.7618905 -3.3042069 -3.3042004 -3.2771824 -3.2771779 -3.2564791 -3.2564791 -1.5135955 -1.5134173 -1.5103701 -1.5092119 -1.5068061 -1.5065673 -1.5064386 -1.5058722 -1.5032638 -1.5032463 -1.5028149 -1.5025299 -1.5023932 -1.5019665 -1.5018721 -1.5018354 -1.4993885 -1.4981003 -1.4974426 -1.4962998 -0.2709348 -0.0830785 -0.0575916 -0.0276592 0.2246351 0.2940957 0.3460237 0.3979931 0.4131788 0.4390406 0.4721576 0.4728662 0.4971412 0.5054599 0.5107497 0.5201722 0.5309551 0.5528983 0.6346737 0.7014043 0.7125316 0.7421390 0.7678125 0.9145464 0.9164043 0.9522123 0.9879944 1.0751757 1.1426653 1.2007413 1.2239996 1.2373000 1.2746689 1.3629755 1.4181879 1.4400416 1.4725953 1.4854526 1.4871439 1.5312383 1.5412518 1.5827921 1.6173476 1.6691178 1.7311726 1.7328995 1.7805862 1.7818027 1.7948087 1.8700058 1.8958167 1.9183930 1.9343598 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22247 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141606 -6.5141406 -6.5141216 -6.5141192 -6.5119906 -6.5119874 -6.5116721 -6.5116693 -6.5045654 -6.5045652 -6.5045545 -6.5044740 -5.7618947 -5.7618903 -3.3042090 -3.3042024 -3.2771822 -3.2771777 -3.2564790 -3.2564789 -1.5135857 -1.5134082 -1.5103743 -1.5092179 -1.5068089 -1.5065521 -1.5064246 -1.5058771 -1.5032681 -1.5032508 -1.5028139 -1.5025340 -1.5023951 -1.5019640 -1.5018728 -1.5018297 -1.4993868 -1.4981003 -1.4974406 -1.4962997 -0.2706759 -0.0828891 -0.0573722 -0.0274585 0.2249071 0.2942694 0.3460381 0.3980218 0.4125326 0.4391554 0.4719947 0.4729472 0.4970899 0.5054569 0.5107310 0.5200808 0.5307368 0.5528917 0.6346415 0.7014151 0.7120597 0.7416265 0.7671262 0.9144787 0.9161332 0.9522464 0.9874372 1.0753540 1.1422026 1.1999493 1.2235623 1.2369519 1.2747287 1.3631630 1.4183660 1.4401961 1.4728740 1.4861608 1.4873476 1.5312044 1.5414742 1.5824246 1.6169247 1.6699404 1.7322963 1.7334545 1.7802471 1.7813493 1.7942178 1.8697823 1.8952268 1.9192121 1.9338266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22302 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141609 -6.5141409 -6.5141219 -6.5141195 -6.5119906 -6.5119874 -6.5116721 -6.5116692 -6.5045653 -6.5045651 -6.5045544 -6.5044740 -5.7618946 -5.7618902 -3.3042111 -3.3042045 -3.2771820 -3.2771776 -3.2564788 -3.2564787 -1.5135759 -1.5133991 -1.5103785 -1.5092240 -1.5068118 -1.5065369 -1.5064105 -1.5058821 -1.5032724 -1.5032552 -1.5028128 -1.5025380 -1.5023970 -1.5019614 -1.5018735 -1.5018239 -1.4993851 -1.4981004 -1.4974386 -1.4962995 -0.2704163 -0.0826995 -0.0571524 -0.0272573 0.2251796 0.2944429 0.3460523 0.3980502 0.4118868 0.4392693 0.4718312 0.4730287 0.4970381 0.5054540 0.5107120 0.5199868 0.5305192 0.5528852 0.6346104 0.7014260 0.7115902 0.7411162 0.7664417 0.9144099 0.9158589 0.9522790 0.9868827 1.0755324 1.1417421 1.1991572 1.2231271 1.2366066 1.2747895 1.3633505 1.4185446 1.4403500 1.4731532 1.4868460 1.4875517 1.5311866 1.5416967 1.5820662 1.6164954 1.6707511 1.7334183 1.7339928 1.7799186 1.7809199 1.7936274 1.8695446 1.8946368 1.9200472 1.9332889 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22357 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141611 -6.5141411 -6.5141222 -6.5141197 -6.5119905 -6.5119874 -6.5116720 -6.5116692 -6.5045652 -6.5045650 -6.5045543 -6.5044741 -5.7618945 -5.7618901 -3.3042131 -3.3042066 -3.2771818 -3.2771774 -3.2564786 -3.2564785 -1.5135661 -1.5133901 -1.5103827 -1.5092301 -1.5068148 -1.5065218 -1.5063963 -1.5058870 -1.5032767 -1.5032596 -1.5028118 -1.5025421 -1.5023991 -1.5019586 -1.5018741 -1.5018181 -1.4993834 -1.4981004 -1.4974366 -1.4962994 -0.2701561 -0.0825096 -0.0569321 -0.0270558 0.2254528 0.2946162 0.3460662 0.3980782 0.4112414 0.4393824 0.4716669 0.4731104 0.4969859 0.5054513 0.5106928 0.5198901 0.5303026 0.5528786 0.6345801 0.7014370 0.7111233 0.7406080 0.7657590 0.9143400 0.9155812 0.9523101 0.9863308 1.0757109 1.1412839 1.1983648 1.2226941 1.2362643 1.2748513 1.3635382 1.4187236 1.4405033 1.4734328 1.4875068 1.4877564 1.5311858 1.5419191 1.5817170 1.6160600 1.6715495 1.7345125 1.7345384 1.7796014 1.7805161 1.7930376 1.8692940 1.8940469 1.9208969 1.9327468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22412 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141613 -6.5141413 -6.5141225 -6.5141200 -6.5119905 -6.5119873 -6.5116720 -6.5116691 -6.5045651 -6.5045649 -6.5045543 -6.5044741 -5.7618943 -5.7618900 -3.3042152 -3.3042087 -3.2771816 -3.2771772 -3.2564784 -3.2564784 -1.5135563 -1.5133810 -1.5103869 -1.5092361 -1.5068180 -1.5065066 -1.5063819 -1.5058919 -1.5032810 -1.5032641 -1.5028108 -1.5025461 -1.5024013 -1.5019558 -1.5018748 -1.5018123 -1.4993816 -1.4981005 -1.4974346 -1.4962992 -0.2698953 -0.0823195 -0.0567114 -0.0268539 0.2257265 0.2947891 0.3460797 0.3981058 0.4105966 0.4394946 0.4715021 0.4731925 0.4969332 0.5054487 0.5106732 0.5197907 0.5300869 0.5528720 0.6345509 0.7014481 0.7106590 0.7401019 0.7650780 0.9142690 0.9153002 0.9523397 0.9857816 1.0758895 1.1408279 1.1975722 1.2222634 1.2359249 1.2749140 1.3637258 1.4189031 1.4406559 1.4737127 1.4879616 1.4881419 1.5312030 1.5421416 1.5813773 1.6156187 1.6723353 1.7350117 1.7356566 1.7792958 1.7801398 1.7924483 1.8690316 1.8934571 1.9217602 1.9322005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22467 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141615 -6.5141415 -6.5141228 -6.5141203 -6.5119905 -6.5119873 -6.5116720 -6.5116691 -6.5045650 -6.5045648 -6.5045542 -6.5044742 -5.7618942 -5.7618899 -3.3042173 -3.3042108 -3.2771814 -3.2771770 -3.2564782 -3.2564782 -1.5135465 -1.5133719 -1.5103911 -1.5092422 -1.5068212 -1.5064914 -1.5063675 -1.5058969 -1.5032853 -1.5032685 -1.5028097 -1.5025502 -1.5024037 -1.5019527 -1.5018754 -1.5018065 -1.4993799 -1.4981005 -1.4974326 -1.4962991 -0.2696339 -0.0821292 -0.0564902 -0.0266515 0.2260008 0.2949617 0.3460930 0.3981332 0.4099524 0.4396059 0.4713366 0.4732750 0.4968801 0.5054463 0.5106534 0.5196883 0.5298723 0.5528653 0.6345226 0.7014593 0.7101972 0.7395979 0.7643987 0.9141969 0.9150158 0.9523678 0.9852351 1.0760682 1.1403743 1.1967794 1.2218349 1.2355885 1.2749776 1.3639135 1.4190830 1.4408081 1.4739931 1.4881673 1.4887500 1.5312392 1.5423640 1.5810473 1.6151717 1.6731080 1.7354884 1.7367727 1.7790022 1.7797924 1.7918595 1.8687585 1.8928673 1.9226361 1.9316501 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22522 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141618 -6.5141417 -6.5141231 -6.5141205 -6.5119904 -6.5119873 -6.5116719 -6.5116691 -6.5045649 -6.5045647 -6.5045542 -6.5044742 -5.7618941 -5.7618898 -3.3042194 -3.3042129 -3.2771812 -3.2771768 -3.2564781 -3.2564780 -1.5135367 -1.5133629 -1.5103953 -1.5092482 -1.5068244 -1.5064762 -1.5063530 -1.5059018 -1.5032896 -1.5032730 -1.5028087 -1.5025543 -1.5024061 -1.5019496 -1.5018761 -1.5018006 -1.4993781 -1.4981006 -1.4974306 -1.4962990 -0.2693719 -0.0819386 -0.0562685 -0.0264488 0.2262757 0.2951340 0.3461059 0.3981602 0.4093088 0.4397162 0.4711704 0.4733577 0.4968266 0.5054440 0.5106334 0.5195830 0.5296590 0.5528587 0.6344953 0.7014705 0.7097381 0.7390961 0.7637212 0.9141237 0.9147281 0.9523944 0.9846913 1.0762470 1.1399230 1.1959865 1.2214087 1.2352550 1.2750422 1.3641013 1.4192633 1.4409597 1.4742739 1.4883735 1.4893300 1.5312952 1.5425865 1.5807273 1.6147192 1.6738672 1.7359406 1.7378865 1.7787211 1.7794760 1.7912713 1.8684758 1.8922777 1.9235237 1.9310958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22577 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141619 -6.5141385 -6.5141210 -6.5141153 -6.5119849 -6.5119824 -6.5116708 -6.5116678 -6.5045625 -6.5045616 -6.5045537 -6.5044743 -5.7618940 -5.7618896 -3.3042213 -3.3042137 -3.2771805 -3.2771766 -3.2564777 -3.2564770 -1.5135268 -1.5133412 -1.5103183 -1.5091593 -1.5068241 -1.5064593 -1.5063356 -1.5058814 -1.5032746 -1.5032689 -1.5028076 -1.5024853 -1.5023792 -1.5019462 -1.5018679 -1.5017358 -1.4993752 -1.4980984 -1.4973657 -1.4962687 -0.2691091 -0.0817472 -0.0560460 -0.0262456 0.2265514 0.2953065 0.3461193 0.3981869 0.4086668 0.4398257 0.4710042 0.4734409 0.4967876 0.5054466 0.5106221 0.5194808 0.5294478 0.5528533 0.6344692 0.7014834 0.7092816 0.7385965 0.7630458 0.9140501 0.9144373 0.9524231 0.9841506 1.0764260 1.1394792 1.1951934 1.2209876 1.2349251 1.2751172 1.3642900 1.4194497 1.4411215 1.4745642 1.4885802 1.4899020 1.5313733 1.5428133 1.5804308 1.6142685 1.6746148 1.7364186 1.7390081 1.7784860 1.7791926 1.7907601 1.8683824 1.8917020 1.9244862 1.9305750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22632 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141622 -6.5141387 -6.5141213 -6.5141155 -6.5119849 -6.5119824 -6.5116708 -6.5116678 -6.5045624 -6.5045615 -6.5045537 -6.5044743 -5.7618939 -5.7618894 -3.3042234 -3.3042158 -3.2771803 -3.2771764 -3.2564775 -3.2564768 -1.5135171 -1.5133323 -1.5103225 -1.5091654 -1.5068275 -1.5064441 -1.5063210 -1.5058864 -1.5032790 -1.5032733 -1.5028066 -1.5024894 -1.5023820 -1.5019427 -1.5018687 -1.5017302 -1.4993734 -1.4980985 -1.4973638 -1.4962686 -0.2688459 -0.0815562 -0.0558234 -0.0260420 0.2268275 0.2954781 0.3461316 0.3982132 0.4080244 0.4399341 0.4708367 0.4735244 0.4967333 0.5054444 0.5106014 0.5193690 0.5292374 0.5528466 0.6344438 0.7014948 0.7088276 0.7380990 0.7623719 0.9139746 0.9141428 0.9524467 0.9836122 1.0766051 1.1390326 1.1944002 1.2205660 1.2345976 1.2751837 1.3644778 1.4196309 1.4412723 1.4748458 1.4887873 1.4904220 1.5314717 1.5430358 1.5801319 1.6138059 1.6753458 1.7368159 1.7401175 1.7782311 1.7789432 1.7901728 1.8680844 1.8911126 1.9253917 1.9300133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22687 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141624 -6.5141389 -6.5141216 -6.5141158 -6.5119848 -6.5119824 -6.5116707 -6.5116677 -6.5045623 -6.5045615 -6.5045536 -6.5044744 -5.7618937 -5.7618893 -3.3042255 -3.3042179 -3.2771801 -3.2771762 -3.2564773 -3.2564766 -1.5135073 -1.5133233 -1.5103266 -1.5091715 -1.5068309 -1.5064290 -1.5063063 -1.5058913 -1.5032835 -1.5032777 -1.5028055 -1.5024935 -1.5023849 -1.5019392 -1.5018694 -1.5017245 -1.4993717 -1.4980986 -1.4973620 -1.4962686 -0.2685821 -0.0813651 -0.0556003 -0.0258381 0.2271041 0.2956493 0.3461435 0.3982391 0.4073827 0.4400415 0.4706686 0.4736083 0.4966785 0.5054423 0.5105805 0.5192539 0.5290286 0.5528398 0.6344193 0.7015063 0.7083761 0.7376037 0.7616998 0.9138450 0.9138979 0.9524686 0.9830766 1.0767842 1.1385883 1.1936068 1.2201467 1.2342731 1.2752511 1.3646656 1.4198126 1.4414227 1.4751277 1.4889950 1.4909104 1.5315921 1.5432583 1.5798438 1.6133384 1.6760619 1.7371828 1.7412243 1.7779901 1.7787299 1.7895862 1.8677793 1.8905233 1.9263065 1.9294479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22742 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141391 -6.5141219 -6.5141161 -6.5119848 -6.5119824 -6.5116707 -6.5116677 -6.5045622 -6.5045614 -6.5045535 -6.5044744 -5.7618936 -5.7618892 -3.3042276 -3.3042200 -3.2771799 -3.2771760 -3.2564771 -3.2564765 -1.5134975 -1.5133144 -1.5103308 -1.5091777 -1.5068343 -1.5064138 -1.5062916 -1.5058963 -1.5032880 -1.5032821 -1.5028044 -1.5024976 -1.5023880 -1.5019355 -1.5018702 -1.5017188 -1.4993699 -1.4980986 -1.4973601 -1.4962685 -0.2683176 -0.0811737 -0.0553768 -0.0256338 0.2273813 0.2958201 0.3461552 0.3982647 0.4067417 0.4401479 0.4704998 0.4736925 0.4966234 0.5054403 0.5105593 0.5191354 0.5288215 0.5528330 0.6343957 0.7015178 0.7079272 0.7371106 0.7610295 0.9135438 0.9138200 0.9524890 0.9825437 1.0769635 1.1381465 1.1928134 1.2197297 1.2339515 1.2753193 1.3648534 1.4199947 1.4415729 1.4754100 1.4892030 1.4913663 1.5317353 1.5434809 1.5795670 1.6128663 1.6767628 1.7375174 1.7423285 1.7777635 1.7785547 1.7890001 1.8674680 1.8899341 1.9272297 1.9288791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22797 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141628 -6.5141393 -6.5141222 -6.5141163 -6.5119848 -6.5119824 -6.5116707 -6.5116677 -6.5045621 -6.5045613 -6.5045535 -6.5044745 -5.7618935 -5.7618891 -3.3042297 -3.3042221 -3.2771797 -3.2771758 -3.2564770 -3.2564763 -1.5134877 -1.5133054 -1.5103349 -1.5091838 -1.5068378 -1.5063986 -1.5062768 -1.5059012 -1.5032925 -1.5032865 -1.5028033 -1.5025017 -1.5023911 -1.5019317 -1.5018709 -1.5017131 -1.4993682 -1.4980987 -1.4973583 -1.4962684 -0.2680526 -0.0809821 -0.0551528 -0.0254292 0.2276591 0.2959905 0.3461665 0.3982898 0.4061014 0.4402532 0.4703303 0.4737771 0.4965678 0.5054383 0.5105378 0.5190132 0.5286164 0.5528261 0.6343730 0.7015295 0.7074809 0.7366198 0.7603610 0.9132391 0.9137410 0.9525078 0.9820135 1.0771430 1.1377070 1.1920198 1.2193152 1.2336330 1.2753886 1.3650411 1.4201773 1.4417228 1.4756926 1.4894116 1.4917889 1.5319016 1.5437036 1.5793018 1.6123898 1.6774479 1.7378179 1.7434297 1.7775517 1.7784189 1.7884147 1.8671513 1.8893451 1.9281606 1.9283069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22852 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141395 -6.5141225 -6.5141166 -6.5119848 -6.5119824 -6.5116706 -6.5116676 -6.5045620 -6.5045612 -6.5045534 -6.5044745 -5.7618934 -5.7618890 -3.3042317 -3.3042242 -3.2771795 -3.2771756 -3.2564768 -3.2564761 -1.5134779 -1.5132965 -1.5103391 -1.5091899 -1.5068414 -1.5063835 -1.5062619 -1.5059061 -1.5032969 -1.5032909 -1.5028021 -1.5025058 -1.5023943 -1.5019278 -1.5018716 -1.5017074 -1.4993664 -1.4980988 -1.4973564 -1.4962683 -0.2677870 -0.0807903 -0.0549283 -0.0252241 0.2279375 0.2961604 0.3461775 0.3983146 0.4054619 0.4403575 0.4701603 0.4738621 0.4965119 0.5054364 0.5105161 0.5188874 0.5284132 0.5528193 0.6343512 0.7015412 0.7070372 0.7361312 0.7596944 0.9129311 0.9136607 0.9525250 0.9814861 1.0773225 1.1372699 1.1912262 1.2189030 1.2333174 1.2754587 1.3652288 1.4203603 1.4418724 1.4759757 1.4896206 1.4921775 1.5320912 1.5439262 1.5790486 1.6119089 1.6781169 1.7380826 1.7445278 1.7773553 1.7783242 1.7878299 1.8668298 1.8887562 1.9277315 1.9290986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22907 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141633 -6.5141397 -6.5141228 -6.5141169 -6.5119847 -6.5119824 -6.5116706 -6.5116676 -6.5045619 -6.5045611 -6.5045534 -6.5044746 -5.7618933 -5.7618889 -3.3042338 -3.3042263 -3.2771793 -3.2771754 -3.2564766 -3.2564759 -1.5134682 -1.5132875 -1.5103432 -1.5091960 -1.5068449 -1.5063683 -1.5062470 -1.5059110 -1.5033014 -1.5032953 -1.5028010 -1.5025100 -1.5023977 -1.5019238 -1.5018723 -1.5017017 -1.4993647 -1.4980989 -1.4973545 -1.4962683 -0.2675207 -0.0805982 -0.0547034 -0.0250186 0.2282164 0.2963299 0.3461881 0.3983390 0.4048232 0.4404607 0.4699895 0.4739474 0.4964556 0.5054346 0.5104940 0.5187578 0.5282122 0.5528124 0.6343303 0.7015530 0.7065961 0.7356448 0.7590296 0.9126197 0.9135793 0.9525406 0.9809615 1.0775021 1.1368353 1.1904324 1.2184932 1.2330049 1.2755297 1.3654165 1.4205438 1.4420219 1.4762591 1.4898301 1.4925314 1.5323043 1.5441490 1.5788079 1.6114240 1.6787692 1.7383102 1.7456228 1.7771747 1.7782717 1.7872457 1.8665044 1.8881676 1.9271530 1.9300430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.22963 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141635 -6.5141399 -6.5141231 -6.5141171 -6.5119847 -6.5119824 -6.5116706 -6.5116676 -6.5045618 -6.5045610 -6.5045533 -6.5044746 -5.7618931 -5.7618888 -3.3042359 -3.3042284 -3.2771791 -3.2771752 -3.2564764 -3.2564758 -1.5134584 -1.5132786 -1.5103473 -1.5092021 -1.5068485 -1.5063532 -1.5062321 -1.5059159 -1.5033059 -1.5032997 -1.5027999 -1.5025141 -1.5024011 -1.5019197 -1.5018730 -1.5016959 -1.4993629 -1.4980990 -1.4973526 -1.4962682 -0.2672538 -0.0804060 -0.0544780 -0.0248128 0.2284960 0.2964989 0.3461984 0.3983631 0.4041854 0.4405627 0.4698181 0.4740331 0.4963989 0.5054327 0.5104717 0.5186242 0.5280134 0.5528054 0.6343103 0.7015649 0.7061576 0.7351607 0.7583666 0.9123048 0.9134966 0.9525546 0.9804396 1.0776819 1.1364030 1.1896386 1.2180858 1.2326955 1.2756016 1.3656042 1.4207278 1.4421712 1.4765429 1.4900400 1.4928504 1.5325407 1.5443718 1.5785800 1.6109351 1.6794045 1.7384995 1.7467144 1.7770103 1.7782625 1.7866623 1.8661756 1.8875792 1.9265715 1.9309933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23018 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141637 -6.5141401 -6.5141234 -6.5141174 -6.5119847 -6.5119824 -6.5116705 -6.5116675 -6.5045617 -6.5045609 -6.5045533 -6.5044747 -5.7618930 -5.7618886 -3.3042380 -3.3042304 -3.2771789 -3.2771750 -3.2564762 -3.2564756 -1.5134486 -1.5132697 -1.5103514 -1.5092083 -1.5068522 -1.5063380 -1.5062172 -1.5059208 -1.5033103 -1.5033041 -1.5027987 -1.5025183 -1.5024046 -1.5019155 -1.5018737 -1.5016902 -1.4993612 -1.4980990 -1.4973507 -1.4962681 -0.2669864 -0.0802136 -0.0542522 -0.0246066 0.2287761 0.2966673 0.3462084 0.3983867 0.4035485 0.4406637 0.4696461 0.4741192 0.4963418 0.5054309 0.5104490 0.5184866 0.5278171 0.5527984 0.6342911 0.7015769 0.7057217 0.7346788 0.7577055 0.9119865 0.9134127 0.9525669 0.9799205 1.0778618 1.1359733 1.1888448 1.2176809 1.2323890 1.2756745 1.3657917 1.4209121 1.4423204 1.4768271 1.4902504 1.4931341 1.5328002 1.5445946 1.5783654 1.6104425 1.6800222 1.7386493 1.7478024 1.7768627 1.7782975 1.7860795 1.8658442 1.8869910 1.9259870 1.9319489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23073 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141640 -6.5141403 -6.5141237 -6.5141176 -6.5119847 -6.5119824 -6.5116705 -6.5116675 -6.5045617 -6.5045608 -6.5045532 -6.5044747 -5.7618929 -5.7618885 -3.3042401 -3.3042325 -3.2771787 -3.2771748 -3.2564760 -3.2564754 -1.5134389 -1.5132608 -1.5103555 -1.5092144 -1.5068558 -1.5063229 -1.5062022 -1.5059256 -1.5033148 -1.5033085 -1.5027976 -1.5025224 -1.5024082 -1.5019112 -1.5018744 -1.5016844 -1.4993594 -1.4980991 -1.4973489 -1.4962681 -0.2667183 -0.0800211 -0.0540259 -0.0243999 0.2290567 0.2968353 0.3462181 0.3984099 0.4029124 0.4407635 0.4694735 0.4742057 0.4962843 0.5054291 0.5104261 0.5183448 0.5276232 0.5527914 0.6342729 0.7015889 0.7052884 0.7341992 0.7570463 0.9116647 0.9133275 0.9525775 0.9794041 1.0780418 1.1355460 1.1880509 1.2172784 1.2320857 1.2757482 1.3659793 1.4210969 1.4424694 1.4771116 1.4904613 1.4933826 1.5330823 1.5448175 1.5781647 1.6099463 1.6806220 1.7387590 1.7488867 1.7767322 1.7783772 1.7854974 1.8655108 1.8864031 1.9253998 1.9329092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23128 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141642 -6.5141405 -6.5141240 -6.5141179 -6.5119846 -6.5119824 -6.5116705 -6.5116675 -6.5045616 -6.5045607 -6.5045531 -6.5044748 -5.7618928 -5.7618884 -3.3042422 -3.3042346 -3.2771785 -3.2771746 -3.2564759 -3.2564753 -1.5134291 -1.5132519 -1.5103596 -1.5092205 -1.5068595 -1.5063078 -1.5061872 -1.5059305 -1.5033193 -1.5033130 -1.5027964 -1.5025266 -1.5024118 -1.5019068 -1.5018750 -1.5016786 -1.4993576 -1.4980992 -1.4973470 -1.4962680 -0.2664497 -0.0798283 -0.0537991 -0.0241929 0.2293380 0.2970027 0.3462273 0.3984327 0.4022773 0.4408621 0.4693002 0.4742926 0.4962265 0.5054274 0.5104029 0.5181989 0.5274319 0.5527844 0.6342555 0.7016011 0.7048577 0.7337220 0.7563889 0.9113396 0.9132411 0.9525865 0.9788905 1.0782220 1.1351211 1.1872569 1.2168784 1.2317854 1.2758228 1.3661667 1.4212822 1.4426184 1.4773965 1.4906725 1.4935958 1.5333864 1.5450405 1.5779784 1.6094466 1.6812034 1.7388282 1.7499671 1.7766194 1.7785020 1.7849160 1.8651759 1.8858154 1.9248097 1.9338738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23183 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141644 -6.5141407 -6.5141243 -6.5141182 -6.5119846 -6.5119824 -6.5116704 -6.5116674 -6.5045615 -6.5045606 -6.5045531 -6.5044748 -5.7618927 -5.7618883 -3.3042443 -3.3042367 -3.2771783 -3.2771744 -3.2564757 -3.2564751 -1.5134194 -1.5132430 -1.5103637 -1.5092266 -1.5068632 -1.5062928 -1.5061721 -1.5059352 -1.5033237 -1.5033174 -1.5027952 -1.5025308 -1.5024156 -1.5019023 -1.5018757 -1.5016728 -1.4993559 -1.4980993 -1.4973451 -1.4962679 -0.2661804 -0.0796353 -0.0535719 -0.0239856 0.2296198 0.2971695 0.3462363 0.3984552 0.4016433 0.4409595 0.4691262 0.4743799 0.4961684 0.5054256 0.5103793 0.5180486 0.5272433 0.5527773 0.6342389 0.7016133 0.7044296 0.7332470 0.7557334 0.9110110 0.9131534 0.9525939 0.9783797 1.0784023 1.1346988 1.1864630 1.2164809 1.2314881 1.2758983 1.3663541 1.4214679 1.4427672 1.4776817 1.4908842 1.4937740 1.5337116 1.5452636 1.5778069 1.6089436 1.6817659 1.7388566 1.7510433 1.7765247 1.7786718 1.7843354 1.8648402 1.8852279 1.9242171 1.9348423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23238 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141646 -6.5141409 -6.5141246 -6.5141184 -6.5119846 -6.5119824 -6.5116704 -6.5116674 -6.5045614 -6.5045605 -6.5045530 -6.5044749 -5.7618925 -5.7618882 -3.3042464 -3.3042388 -3.2771781 -3.2771742 -3.2564755 -3.2564749 -1.5134096 -1.5132342 -1.5103678 -1.5092327 -1.5068670 -1.5062777 -1.5061570 -1.5059400 -1.5033282 -1.5033218 -1.5027941 -1.5025350 -1.5024194 -1.5018978 -1.5018763 -1.5016671 -1.4993541 -1.4980994 -1.4973432 -1.4962678 -0.2659105 -0.0794422 -0.0533442 -0.0237778 0.2299022 0.2973357 0.3462449 0.3984771 0.4010102 0.4410557 0.4689517 0.4744676 0.4961099 0.5054237 0.5103555 0.5178939 0.5270576 0.5527702 0.6342232 0.7016256 0.7040042 0.7327743 0.7550798 0.9106789 0.9130644 0.9525995 0.9778717 1.0785827 1.1342790 1.1856690 1.2160859 1.2311940 1.2759747 1.3665413 1.4216541 1.4429160 1.4779673 1.4910964 1.4939177 1.5340568 1.5454867 1.5776511 1.6084375 1.6823092 1.7388446 1.7521152 1.7764486 1.7788864 1.7837555 1.8645041 1.8846407 1.9236219 1.9358140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23293 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141649 -6.5141484 -6.5141249 -6.5141209 -6.5119846 -6.5119829 -6.5116704 -6.5116684 -6.5045644 -6.5045613 -6.5045532 -6.5044749 -5.7618924 -5.7618881 -3.3042485 -3.3042417 -3.2771779 -3.2771741 -3.2564753 -3.2564751 -1.5134377 -1.5132253 -1.5103719 -1.5092482 -1.5068811 -1.5062627 -1.5061606 -1.5059447 -1.5033327 -1.5033262 -1.5027929 -1.5026660 -1.5024635 -1.5019330 -1.5018948 -1.5016612 -1.4993523 -1.4981251 -1.4973413 -1.4962679 -0.2656400 -0.0792491 -0.0531161 -0.0235697 0.2301850 0.2975006 0.3462531 0.3984987 0.4003749 0.4411506 0.4687765 0.4745556 0.4960428 0.5054170 0.5103313 0.5177347 0.5268748 0.5527627 0.6342013 0.7016340 0.7035813 0.7323040 0.7544272 0.9103435 0.9129741 0.9526034 0.9773664 1.0787632 1.1338617 1.1848741 1.2156933 1.2309029 1.2760520 1.3667282 1.4218407 1.4430614 1.4782533 1.4913081 1.4940274 1.5344204 1.5457099 1.5775095 1.6079279 1.6828328 1.7387796 1.7531825 1.7763913 1.7791448 1.7831762 1.8641683 1.8839537 1.9230242 1.9367887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23348 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141651 -6.5141486 -6.5141252 -6.5141211 -6.5119845 -6.5119829 -6.5116703 -6.5116684 -6.5045643 -6.5045612 -6.5045531 -6.5044750 -5.7618923 -5.7618880 -3.3042506 -3.3042438 -3.2771777 -3.2771739 -3.2564751 -3.2564749 -1.5134280 -1.5132165 -1.5103759 -1.5092543 -1.5068847 -1.5062478 -1.5061455 -1.5059494 -1.5033371 -1.5033307 -1.5027917 -1.5026710 -1.5024674 -1.5019333 -1.5018903 -1.5016554 -1.4993505 -1.4981252 -1.4973394 -1.4962679 -0.2653690 -0.0790556 -0.0528876 -0.0233611 0.2304686 0.2976655 0.3462611 0.3985199 0.3997440 0.4412442 0.4686006 0.4746441 0.4959836 0.5054151 0.5103069 0.5175710 0.5266949 0.5527555 0.6341872 0.7016465 0.7031611 0.7318360 0.7537774 0.9100046 0.9128825 0.9526056 0.9768639 1.0789438 1.1334469 1.1840801 1.2153034 1.2306149 1.2761301 1.3669152 1.4220278 1.4432101 1.4785396 1.4915211 1.4941037 1.5348020 1.5459333 1.5773866 1.6074158 1.6833364 1.7386881 1.7542450 1.7763534 1.7794468 1.7825977 1.8638333 1.8833672 1.9224242 1.9377659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23403 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141653 -6.5141488 -6.5141255 -6.5141214 -6.5119845 -6.5119829 -6.5116703 -6.5116684 -6.5045642 -6.5045611 -6.5045530 -6.5044750 -5.7618922 -5.7618879 -3.3042526 -3.3042459 -3.2771775 -3.2771737 -3.2564750 -3.2564747 -1.5134183 -1.5132076 -1.5103800 -1.5092604 -1.5068884 -1.5062329 -1.5061304 -1.5059539 -1.5033416 -1.5033351 -1.5027905 -1.5026760 -1.5024714 -1.5019335 -1.5018856 -1.5016496 -1.4993487 -1.4981254 -1.4973375 -1.4962678 -0.2650973 -0.0788619 -0.0526585 -0.0231522 0.2307527 0.2978297 0.3462686 0.3985406 0.3991143 0.4413366 0.4684242 0.4747330 0.4959241 0.5054132 0.5102821 0.5174026 0.5265182 0.5527483 0.6341740 0.7016590 0.7027435 0.7313704 0.7531296 0.9096623 0.9127896 0.9526061 0.9763642 1.0791246 1.1330346 1.1832861 1.2149160 1.2303300 1.2762091 1.3671021 1.4222153 1.4433588 1.4788262 1.4917345 1.4941474 1.5351996 1.5461566 1.5772813 1.6069010 1.6838196 1.7385582 1.7553025 1.7763353 1.7797911 1.7820201 1.8634996 1.8827811 1.9218218 1.9387453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23458 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141490 -6.5141258 -6.5141217 -6.5119845 -6.5119829 -6.5116703 -6.5116683 -6.5045641 -6.5045610 -6.5045530 -6.5044751 -5.7618920 -5.7618878 -3.3042547 -3.3042480 -3.2771773 -3.2771735 -3.2564748 -3.2564745 -1.5134086 -1.5131988 -1.5103840 -1.5092665 -1.5068922 -1.5062181 -1.5061153 -1.5059585 -1.5033461 -1.5033395 -1.5027893 -1.5026811 -1.5024755 -1.5019338 -1.5018809 -1.5016438 -1.4993470 -1.4981256 -1.4973356 -1.4962677 -0.2648250 -0.0786681 -0.0524290 -0.0229430 0.2310373 0.2979932 0.3462758 0.3984857 0.3985608 0.4414276 0.4682471 0.4748222 0.4958642 0.5054112 0.5102571 0.5172296 0.5263445 0.5527410 0.6341616 0.7016717 0.7023285 0.7309071 0.7524837 0.9093165 0.9126954 0.9526048 0.9758672 1.0793056 1.1326249 1.1824922 1.2145312 1.2300483 1.2762890 1.3672889 1.4224032 1.4435075 1.4791132 1.4919483 1.4941595 1.5356115 1.5463801 1.5771942 1.6063836 1.6842821 1.7383908 1.7563547 1.7763372 1.7801765 1.7814433 1.8631676 1.8821953 1.9212173 1.9397264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.23513 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141658 -6.5141492 -6.5141261 -6.5141219 -6.5119845 -6.5119829 -6.5116702 -6.5116683 -6.5045640 -6.5045609 -6.5045529 -6.5044751 -5.7618919 -5.7618876 -3.3042568 -3.3042501 -3.2771771 -3.2771733 -3.2564746 -3.2564744 -1.5133989 -1.5131900 -1.5103881 -1.5092726 -1.5068959 -1.5062034 -1.5061002 -1.5059629 -1.5033505 -1.5033439 -1.5027880 -1.5026861 -1.5024796 -1.5019340 -1.5018761 -1.5016379 -1.4993452 -1.4981258 -1.4973337 -1.4962676 -0.2645521 -0.0784741 -0.0521991 -0.0227333 0.2313226 0.2981560 0.3462826 0.3978584 0.3985806 0.4415172 0.4680694 0.4749119 0.4958040 0.5054092 0.5102317 0.5170519 0.5261741 0.5527337 0.6341500 0.7016844 0.7019161 0.7304462 0.7518398 0.9089673 0.9125999 0.9526018 0.9753730 1.0794866 1.1322178 1.1816982 1.2141490 1.2297696 1.2763697 1.3674755 1.4225916 1.4436563 1.4794004 1.4921625 1.4941408 1.5360359 1.5466037 1.5771262 1.6058637 1.6847235 1.7381875 1.7574013 1.7763595 1.7806015 1.7808672 1.8628380 1.8816099 1.9206105 1.9407089 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.23568 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141660 -6.5141494 -6.5141264 -6.5141222 -6.5119844 -6.5119829 -6.5116702 -6.5116683 -6.5045640 -6.5045608 -6.5045529 -6.5044752 -5.7618918 -5.7618875 -3.3042589 -3.3042522 -3.2771769 -3.2771731 -3.2564744 -3.2564742 -1.5133892 -1.5131812 -1.5103921 -1.5092787 -1.5068996 -1.5061888 -1.5060850 -1.5059672 -1.5033550 -1.5033484 -1.5027868 -1.5026911 -1.5024837 -1.5019342 -1.5018713 -1.5016320 -1.4993434 -1.4981260 -1.4973318 -1.4962676 -0.2642787 -0.0782799 -0.0519687 -0.0225233 0.2316084 0.2983181 0.3462891 0.3972323 0.3986000 0.4416055 0.4678911 0.4750020 0.4957435 0.5054071 0.5102060 0.5168695 0.5260069 0.5527264 0.6341392 0.7015063 0.7016972 0.7299877 0.7511978 0.9086147 0.9125029 0.9525970 0.9748816 1.0796678 1.1318133 1.1809044 1.2137694 1.2294941 1.2764513 1.3676619 1.4227805 1.4438050 1.4796881 1.4923771 1.4940924 1.5364710 1.5468274 1.5770781 1.6053414 1.6851434 1.7379495 1.7584421 1.7764027 1.7802920 1.7810645 1.8625112 1.8810248 1.9200018 1.9416924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23623 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141662 -6.5141496 -6.5141267 -6.5141225 -6.5119844 -6.5119829 -6.5116702 -6.5116682 -6.5045639 -6.5045607 -6.5045528 -6.5044752 -5.7618917 -5.7618874 -3.3042610 -3.3042544 -3.2771767 -3.2771729 -3.2564742 -3.2564740 -1.5133795 -1.5131724 -1.5103961 -1.5092848 -1.5069034 -1.5061743 -1.5060699 -1.5059713 -1.5033594 -1.5033528 -1.5027856 -1.5026961 -1.5024879 -1.5019345 -1.5018663 -1.5016262 -1.4993416 -1.4981261 -1.4973299 -1.4962675 -0.2640046 -0.0780855 -0.0517379 -0.0223129 0.2318947 0.2984793 0.3462952 0.3966075 0.3986189 0.4416924 0.4677122 0.4750925 0.4956826 0.5054049 0.5101800 0.5166823 0.5258429 0.5527190 0.6341292 0.7010992 0.7017101 0.7295317 0.7505579 0.9082588 0.9124047 0.9525905 0.9743928 1.0798492 1.1314113 1.1801106 1.2133924 1.2292217 1.2765338 1.3678482 1.4229698 1.4439537 1.4799760 1.4925921 1.4940155 1.5369148 1.5470512 1.5770507 1.6048168 1.6855417 1.7376784 1.7594767 1.7764668 1.7797176 1.7815640 1.8621877 1.8804400 1.9193910 1.9426767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23678 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141664 -6.5141498 -6.5141269 -6.5141228 -6.5119844 -6.5119829 -6.5116701 -6.5116682 -6.5045638 -6.5045606 -6.5045527 -6.5044753 -5.7618916 -5.7618873 -3.3042631 -3.3042565 -3.2771765 -3.2771727 -3.2564741 -3.2564738 -1.5133699 -1.5131636 -1.5104002 -1.5092909 -1.5069072 -1.5061601 -1.5060547 -1.5059752 -1.5033639 -1.5033572 -1.5027844 -1.5027012 -1.5024922 -1.5019347 -1.5018614 -1.5016203 -1.4993398 -1.4981263 -1.4973280 -1.4962674 -0.2637299 -0.0778911 -0.0515066 -0.0221021 0.2321816 0.2986397 0.3463009 0.3959841 0.3986373 0.4417778 0.4675326 0.4751835 0.4956215 0.5054026 0.5101537 0.5164905 0.5256823 0.5527116 0.6341199 0.7006947 0.7017230 0.7290780 0.7499198 0.9078994 0.9123050 0.9525821 0.9739068 1.0800307 1.1310120 1.1793168 1.2130181 1.2289524 1.2766170 1.3680343 1.4231595 1.4441025 1.4802643 1.4928074 1.4939110 1.5373654 1.5472751 1.5770448 1.6042900 1.6859181 1.7373759 1.7605050 1.7765523 1.7791440 1.7820981 1.8618680 1.8798556 1.9187782 1.9436613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23733 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141667 -6.5141501 -6.5141272 -6.5141230 -6.5119844 -6.5119829 -6.5116701 -6.5116682 -6.5045637 -6.5045605 -6.5045527 -6.5044753 -5.7618914 -5.7618872 -3.3042652 -3.3042586 -3.2771764 -3.2771725 -3.2564739 -3.2564737 -1.5133602 -1.5131549 -1.5104042 -1.5092970 -1.5069110 -1.5061461 -1.5060394 -1.5059789 -1.5033684 -1.5033616 -1.5027831 -1.5027062 -1.5024965 -1.5019349 -1.5018563 -1.5016144 -1.4993380 -1.4981265 -1.4973260 -1.4962673 -0.2634546 -0.0776964 -0.0512749 -0.0218910 0.2324691 0.2987992 0.3463063 0.3953620 0.3986553 0.4418618 0.4673525 0.4752749 0.4955601 0.5054002 0.5101270 0.5162939 0.5255249 0.5527041 0.6341115 0.7002928 0.7017361 0.7286267 0.7492838 0.9075366 0.9122040 0.9525719 0.9734236 1.0802123 1.1306153 1.1785231 1.2126464 1.2286863 1.2767012 1.3682203 1.4233497 1.4442513 1.4805529 1.4930232 1.4937801 1.5378207 1.5474992 1.5770614 1.6037613 1.6862723 1.7370436 1.7615265 1.7766593 1.7785712 1.7826652 1.8615527 1.8792717 1.9181637 1.9446461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23789 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141669 -6.5141503 -6.5141275 -6.5141233 -6.5119843 -6.5119829 -6.5116701 -6.5116681 -6.5045636 -6.5045604 -6.5045526 -6.5044754 -5.7618913 -5.7618871 -3.3042673 -3.3042607 -3.2771762 -3.2771723 -3.2564737 -3.2564735 -1.5133505 -1.5131461 -1.5104082 -1.5093031 -1.5069148 -1.5061325 -1.5060242 -1.5059822 -1.5033728 -1.5033661 -1.5027819 -1.5027113 -1.5025009 -1.5019351 -1.5018513 -1.5016085 -1.4993362 -1.4981267 -1.4973241 -1.4962673 -0.2631788 -0.0775016 -0.0510427 -0.0216795 0.2327572 0.2989578 0.3463113 0.3947414 0.3986728 0.4419443 0.4671717 0.4753666 0.4954984 0.5053976 0.5101001 0.5160926 0.5253708 0.5526966 0.6341038 0.6998935 0.7017492 0.7281779 0.7486498 0.9071704 0.9121016 0.9525600 0.9729430 1.0803941 1.1302212 1.1777295 1.2122774 1.2284234 1.2767861 1.3684060 1.4235404 1.4444001 1.4808418 1.4932393 1.4936240 1.5382786 1.5477233 1.5771013 1.6032306 1.6866042 1.7366831 1.7625410 1.7767880 1.7779994 1.7832635 1.8612421 1.8786881 1.9175473 1.9456305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23844 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141671 -6.5141505 -6.5141278 -6.5141236 -6.5119843 -6.5119829 -6.5116700 -6.5116681 -6.5045635 -6.5045603 -6.5045526 -6.5044754 -5.7618912 -5.7618870 -3.3042694 -3.3042628 -3.2771760 -3.2771721 -3.2564735 -3.2564733 -1.5133409 -1.5131374 -1.5104121 -1.5093092 -1.5069186 -1.5061193 -1.5060090 -1.5059850 -1.5033773 -1.5033705 -1.5027806 -1.5027163 -1.5025053 -1.5019353 -1.5018461 -1.5016025 -1.4993344 -1.4981269 -1.4973222 -1.4962672 -0.2629023 -0.0773067 -0.0508101 -0.0214676 0.2330458 0.2991156 0.3463159 0.3941223 0.3986898 0.4420253 0.4669904 0.4754589 0.4954364 0.5053950 0.5100728 0.5158867 0.5252200 0.5526891 0.6340969 0.6994968 0.7017624 0.7277315 0.7480178 0.9068009 0.9119978 0.9525461 0.9724652 1.0805760 1.1298298 1.1769360 1.2119111 1.2281636 1.2768719 1.3685915 1.4237315 1.4445490 1.4811310 1.4934437 1.4934558 1.5387372 1.5479476 1.5771656 1.6026980 1.6869136 1.7362961 1.7635481 1.7769387 1.7774283 1.7838912 1.8609368 1.8781049 1.9169292 1.9466144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.23899 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141507 -6.5141281 -6.5141238 -6.5119843 -6.5119829 -6.5116700 -6.5116681 -6.5045634 -6.5045602 -6.5045525 -6.5044755 -5.7618911 -5.7618868 -3.3042715 -3.3042649 -3.2771758 -3.2771719 -3.2564733 -3.2564732 -1.5133312 -1.5131286 -1.5104161 -1.5093153 -1.5069224 -1.5061069 -1.5059937 -1.5059871 -1.5033817 -1.5033749 -1.5027793 -1.5027214 -1.5025097 -1.5019355 -1.5018409 -1.5015966 -1.4993326 -1.4981271 -1.4973203 -1.4962671 -0.2626252 -0.0771116 -0.0505771 -0.0212554 0.2333349 0.2992723 0.3463202 0.3935047 0.3987063 0.4421047 0.4668084 0.4755515 0.4953741 0.5053922 0.5100452 0.5156762 0.5250725 0.5526815 0.6340908 0.6991028 0.7017757 0.7272876 0.7473878 0.9064280 0.9118926 0.9525305 0.9719900 1.0807581 1.1294410 1.1761425 1.2115475 1.2279070 1.2769586 1.3687767 1.4239230 1.4446979 1.4814205 1.4932404 1.4936727 1.5391944 1.5481719 1.5772549 1.6021638 1.6872004 1.7358842 1.7645474 1.7768582 1.7771114 1.7845466 1.8606373 1.8775221 1.9163094 1.9475975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23954 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141676 -6.5141509 -6.5141284 -6.5141241 -6.5119843 -6.5119829 -6.5116700 -6.5116680 -6.5045633 -6.5045601 -6.5045524 -6.5044755 -5.7618909 -5.7618867 -3.3042736 -3.3042670 -3.2771756 -3.2771717 -3.2564731 -3.2564730 -1.5133216 -1.5131199 -1.5104201 -1.5093213 -1.5069263 -1.5060955 -1.5059882 -1.5059784 -1.5033862 -1.5033793 -1.5027781 -1.5027264 -1.5025142 -1.5019357 -1.5018357 -1.5015907 -1.4993307 -1.4981273 -1.4973183 -1.4962670 -0.2623476 -0.0769163 -0.0503436 -0.0210428 0.2336246 0.2994281 0.3463240 0.3928887 0.3987223 0.4421825 0.4666259 0.4756446 0.4953115 0.5053892 0.5100172 0.5154611 0.5249281 0.5526739 0.6340854 0.6987114 0.7017891 0.7268461 0.7467598 0.9060518 0.9117860 0.9525130 0.9715176 1.0809403 1.1290549 1.1753492 1.2111866 1.2276535 1.2770460 1.3689618 1.4241150 1.4448469 1.4817103 1.4930152 1.4938899 1.5396481 1.5483964 1.5773704 1.6016279 1.6874644 1.7354490 1.7655386 1.7762890 1.7773062 1.7852281 1.8603441 1.8769398 1.9156880 1.9485793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.24009 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141511 -6.5141287 -6.5141244 -6.5119842 -6.5119829 -6.5116699 -6.5116680 -6.5045632 -6.5045600 -6.5045524 -6.5044756 -5.7618908 -5.7618866 -3.3042757 -3.3042691 -3.2771754 -3.2771715 -3.2564730 -3.2564728 -1.5133120 -1.5131112 -1.5104240 -1.5093274 -1.5069301 -1.5060854 -1.5059879 -1.5059631 -1.5033906 -1.5033837 -1.5027768 -1.5027315 -1.5025187 -1.5019358 -1.5018304 -1.5015847 -1.4993289 -1.4981275 -1.4973164 -1.4962669 -0.2620693 -0.0767210 -0.0501096 -0.0208298 0.2339149 0.2995828 0.3463275 0.3922743 0.3987378 0.4422588 0.4664427 0.4757381 0.4952487 0.5053862 0.5099890 0.5152416 0.5247870 0.5526663 0.6340807 0.6983226 0.7018026 0.7264071 0.7461339 0.9056723 0.9116779 0.9524936 0.9710478 1.0811227 1.1286714 1.1745560 1.2108285 1.2274032 1.2771343 1.3691465 1.4243074 1.4449959 1.4820004 1.4927691 1.4941074 1.5400965 1.5486211 1.5775127 1.6010905 1.6877056 1.7349920 1.7665212 1.7757206 1.7775233 1.7859340 1.8600577 1.8763579 1.9150650 1.9495598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24064 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141680 -6.5141513 -6.5141290 -6.5141246 -6.5119842 -6.5119829 -6.5116699 -6.5116680 -6.5045632 -6.5045599 -6.5045523 -6.5044756 -5.7618907 -5.7618865 -3.3042778 -3.3042712 -3.2771752 -3.2771713 -3.2564728 -3.2564726 -1.5133024 -1.5131025 -1.5104280 -1.5093335 -1.5069340 -1.5060772 -1.5059858 -1.5059478 -1.5033951 -1.5033882 -1.5027755 -1.5027366 -1.5025233 -1.5019360 -1.5018251 -1.5015788 -1.4993271 -1.4981277 -1.4973145 -1.4962669 -0.2617904 -0.0765255 -0.0498752 -0.0206165 0.2342057 0.2997365 0.3463306 0.3916615 0.3987527 0.4423334 0.4662590 0.4758320 0.4951856 0.5053829 0.5099604 0.5150176 0.5246489 0.5526586 0.6340768 0.6979364 0.7018162 0.7259706 0.7455101 0.9052894 0.9115684 0.9524723 0.9705806 1.0813052 1.1282907 1.1737629 1.2104731 1.2271561 1.2772234 1.3693311 1.4245003 1.4451449 1.4822907 1.4925031 1.4943253 1.5405376 1.5488458 1.5776828 1.6005516 1.6879241 1.7345146 1.7674950 1.7751532 1.7777626 1.7866629 1.8597787 1.8757764 1.9144406 1.9505384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24119 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141682 -6.5141515 -6.5141293 -6.5141249 -6.5119842 -6.5119829 -6.5116699 -6.5116680 -6.5045631 -6.5045598 -6.5045522 -6.5044757 -5.7618906 -5.7618864 -3.3042799 -3.3042733 -3.2771750 -3.2771711 -3.2564726 -3.2564725 -1.5132927 -1.5130939 -1.5104319 -1.5093396 -1.5069378 -1.5060712 -1.5059815 -1.5059325 -1.5033995 -1.5033926 -1.5027742 -1.5027416 -1.5025279 -1.5019362 -1.5018197 -1.5015728 -1.4993253 -1.4981279 -1.4973125 -1.4962668 -0.2615110 -0.0763298 -0.0496404 -0.0204028 0.2344971 0.2998891 0.3463333 0.3910505 0.3987672 0.4424063 0.4660747 0.4759264 0.4951222 0.5053795 0.5099315 0.5147893 0.5245140 0.5526509 0.6340736 0.6975528 0.7018298 0.7255366 0.7448883 0.9049033 0.9114574 0.9524492 0.9701161 1.0814879 1.1279126 1.1729699 1.2101205 1.2269122 1.2773134 1.3695153 1.4246936 1.4452939 1.4825814 1.4922183 1.4945436 1.5409697 1.5490708 1.5778815 1.6000114 1.6881197 1.7340182 1.7684594 1.7745867 1.7780242 1.7874133 1.8595076 1.8751955 1.9138147 1.9515150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24174 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141685 -6.5141517 -6.5141296 -6.5141252 -6.5119842 -6.5119828 -6.5116698 -6.5116679 -6.5045630 -6.5045597 -6.5045522 -6.5044757 -5.7618905 -5.7618863 -3.3042820 -3.3042754 -3.2771748 -3.2771709 -3.2564724 -3.2564723 -1.5132831 -1.5130852 -1.5104358 -1.5093456 -1.5069417 -1.5060674 -1.5059749 -1.5059172 -1.5034040 -1.5033970 -1.5027729 -1.5027467 -1.5025325 -1.5019363 -1.5018142 -1.5015668 -1.4993235 -1.4981281 -1.4973106 -1.4962667 -0.2612309 -0.0761341 -0.0494052 -0.0201887 0.2347891 0.3000405 0.3463357 0.3904412 0.3987811 0.4424775 0.4658898 0.4760213 0.4950586 0.5053759 0.5099022 0.5145569 0.5243820 0.5526431 0.6340712 0.6971718 0.7018435 0.7251051 0.7442685 0.9045139 0.9113450 0.9524241 0.9696542 1.0816708 1.1275372 1.1721771 1.2097707 1.2266715 1.2774041 1.3696993 1.4248874 1.4454430 1.4828723 1.4919156 1.4947621 1.5413911 1.5492958 1.5781095 1.5994699 1.6882926 1.7335041 1.7694140 1.7740212 1.7783079 1.7881837 1.8592449 1.8746150 1.9131875 1.9524893 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24229 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141687 -6.5141520 -6.5141299 -6.5141254 -6.5119841 -6.5119828 -6.5116698 -6.5116679 -6.5045629 -6.5045596 -6.5045521 -6.5044758 -5.7618903 -5.7618862 -3.3042841 -3.3042775 -3.2771746 -3.2771707 -3.2564722 -3.2564721 -1.5132735 -1.5130766 -1.5104397 -1.5093517 -1.5069456 -1.5060658 -1.5059662 -1.5059019 -1.5034084 -1.5034014 -1.5027716 -1.5027518 -1.5025371 -1.5019365 -1.5018088 -1.5015608 -1.4993216 -1.4981282 -1.4973087 -1.4962666 -0.2609503 -0.0759382 -0.0491694 -0.0199743 0.2350815 0.3001907 0.3463376 0.3898338 0.3987945 0.4425470 0.4657044 0.4761166 0.4949947 0.5053721 0.5098726 0.5143203 0.5242530 0.5526353 0.6340694 0.6967934 0.7018574 0.7246762 0.7436509 0.9041212 0.9112312 0.9523972 0.9691949 1.0818539 1.1271646 1.1713844 1.2094237 1.2264339 1.2774957 1.3698830 1.4250816 1.4455921 1.4831636 1.4915959 1.4949810 1.5418002 1.5495210 1.5783673 1.5989272 1.6884428 1.7329735 1.7703584 1.7734566 1.7786138 1.7889730 1.8589911 1.8740349 1.9125589 1.9534609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24284 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141689 -6.5141522 -6.5141302 -6.5141257 -6.5119841 -6.5119828 -6.5116698 -6.5116679 -6.5045628 -6.5045595 -6.5045521 -6.5044758 -5.7618902 -5.7618860 -3.3042862 -3.3042797 -3.2771744 -3.2771705 -3.2564720 -3.2564719 -1.5132640 -1.5130679 -1.5104436 -1.5093578 -1.5069495 -1.5060659 -1.5059558 -1.5058865 -1.5034129 -1.5034058 -1.5027703 -1.5027569 -1.5025418 -1.5019367 -1.5018033 -1.5015548 -1.4993198 -1.4981284 -1.4973067 -1.4962666 -0.2606690 -0.0757422 -0.0489333 -0.0197595 0.2353746 0.3003397 0.3463391 0.3892283 0.3988073 0.4426148 0.4655183 0.4762123 0.4949306 0.5053681 0.5098427 0.5140796 0.5241268 0.5526275 0.6340684 0.6964177 0.7018713 0.7242497 0.7430354 0.9037254 0.9111158 0.9523683 0.9687381 1.0820371 1.1267947 1.1705919 1.2090794 1.2261996 1.2775880 1.3700663 1.4252763 1.4457413 1.4834550 1.4912600 1.4952002 1.5421955 1.5497463 1.5786557 1.5983835 1.6885704 1.7324275 1.7712920 1.7728930 1.7789417 1.7897798 1.8587470 1.8734554 1.9119290 1.9544295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.24339 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141691 -6.5141524 -6.5141305 -6.5141260 -6.5119841 -6.5119828 -6.5116697 -6.5116678 -6.5045627 -6.5045594 -6.5045520 -6.5044759 -5.7618901 -5.7618859 -3.3042883 -3.3042818 -3.2771742 -3.2771703 -3.2564719 -3.2564718 -1.5132544 -1.5130593 -1.5104475 -1.5093638 -1.5069533 -1.5060673 -1.5059441 -1.5058712 -1.5034173 -1.5034102 -1.5027690 -1.5027619 -1.5025465 -1.5019368 -1.5017977 -1.5015488 -1.4993180 -1.4981287 -1.4973048 -1.4962665 -0.2603872 -0.0755461 -0.0486967 -0.0195444 0.2356682 0.3004874 0.3463403 0.3886247 0.3988196 0.4426807 0.4653318 0.4763084 0.4948662 0.5053639 0.5098125 0.5138351 0.5240033 0.5526196 0.6340681 0.6960445 0.7018853 0.7238258 0.7424219 0.9033262 0.9109990 0.9523374 0.9682840 1.0822205 1.1264276 1.1697995 1.2087381 1.2259685 1.2776812 1.3702494 1.4254714 1.4458904 1.4837468 1.4909089 1.4954197 1.5425758 1.5499718 1.5789751 1.5978387 1.6886757 1.7318673 1.7722145 1.7723303 1.7792914 1.7906030 1.8585129 1.8728764 1.9112979 1.9553949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24394 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141694 -6.5141526 -6.5141308 -6.5141263 -6.5119840 -6.5119828 -6.5116697 -6.5116678 -6.5045626 -6.5045593 -6.5045519 -6.5044759 -5.7618900 -5.7618858 -3.3042904 -3.3042839 -3.2771740 -3.2771701 -3.2564717 -3.2564716 -1.5132448 -1.5130507 -1.5104514 -1.5093699 -1.5069572 -1.5060696 -1.5059315 -1.5058558 -1.5034218 -1.5034146 -1.5027677 -1.5027670 -1.5025513 -1.5019369 -1.5017921 -1.5015428 -1.4993161 -1.4981289 -1.4973028 -1.4962664 -0.2601048 -0.0753498 -0.0484597 -0.0193289 0.2359623 0.3006338 0.3463410 0.3880230 0.3988313 0.4427449 0.4651446 0.4764051 0.4948015 0.5053595 0.5097819 0.5135868 0.5238826 0.5526116 0.6340684 0.6956740 0.7018994 0.7234045 0.7418106 0.9029240 0.9108806 0.9523047 0.9678323 1.0824040 1.1260632 1.1690073 1.2083995 1.2257406 1.2777751 1.3704321 1.4256670 1.4460395 1.4840388 1.4905432 1.4956395 1.5429398 1.5501975 1.5793258 1.5972930 1.6887587 1.7312939 1.7717686 1.7731252 1.7796628 1.7914416 1.8582896 1.8722978 1.9106657 1.9563567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24449 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141528 -6.5141311 -6.5141265 -6.5119840 -6.5119828 -6.5116697 -6.5116678 -6.5045625 -6.5045592 -6.5045519 -6.5044760 -5.7618898 -5.7618857 -3.3042925 -3.3042860 -3.2771738 -3.2771699 -3.2564715 -3.2564714 -1.5132352 -1.5130422 -1.5104553 -1.5093760 -1.5069611 -1.5060725 -1.5059182 -1.5058405 -1.5034262 -1.5034189 -1.5027721 -1.5027664 -1.5025560 -1.5019371 -1.5017865 -1.5015367 -1.4993143 -1.4981291 -1.4973009 -1.4962663 -0.2598217 -0.0751535 -0.0482223 -0.0191131 0.2362570 0.3007789 0.3463414 0.3874235 0.3988425 0.4428071 0.4649569 0.4765021 0.4947366 0.5053548 0.5097510 0.5133348 0.5237644 0.5526037 0.6340695 0.6953060 0.7019135 0.7229857 0.7412014 0.9025185 0.9107608 0.9522699 0.9673832 1.0825878 1.1257015 1.1682152 1.2080638 1.2255159 1.2778699 1.3706144 1.4258630 1.4461886 1.4843310 1.4901638 1.4958597 1.5432866 1.5504232 1.5797081 1.5967465 1.6888197 1.7307080 1.7712080 1.7740237 1.7800557 1.7922945 1.8580776 1.8717199 1.9100323 1.9573147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.24504 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141530 -6.5141314 -6.5141166 -6.5119840 -6.5119826 -6.5116696 -6.5116677 -6.5045618 -6.5045591 -6.5045513 -6.5044760 -5.7618897 -5.7618856 -3.3042946 -3.3042874 -3.2771736 -3.2771697 -3.2564713 -3.2564712 -1.5132244 -1.5130336 -1.5104591 -1.5093749 -1.5069621 -1.5060759 -1.5059045 -1.5056919 -1.5034307 -1.5034233 -1.5027650 -1.5027441 -1.5025157 -1.5019361 -1.5017760 -1.5015307 -1.4993125 -1.4981237 -1.4972989 -1.4962653 -0.2595381 -0.0749570 -0.0479837 -0.0188969 0.2365522 0.3009236 0.3463437 0.3868265 0.3988531 0.4428675 0.4647687 0.4765996 0.4946759 0.5053510 0.5097197 0.5130793 0.5236488 0.5525961 0.6340833 0.6949406 0.7019280 0.7225694 0.7405948 0.9021099 0.9106395 0.9522342 0.9669366 1.0827717 1.1253427 1.1674275 1.2077314 1.2252944 1.2779655 1.3707968 1.4260595 1.4463406 1.4846235 1.4897725 1.4960874 1.5436300 1.5506492 1.5801272 1.5962022 1.6888590 1.7301238 1.7706618 1.7749095 1.7804698 1.7931704 1.8578775 1.8711538 1.9093978 1.9582684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24559 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141700 -6.5141532 -6.5141317 -6.5141169 -6.5119840 -6.5119826 -6.5116696 -6.5116677 -6.5045618 -6.5045590 -6.5045512 -6.5044761 -5.7618896 -5.7618855 -3.3042967 -3.3042895 -3.2771734 -3.2771695 -3.2564711 -3.2564710 -1.5132149 -1.5130250 -1.5104630 -1.5093810 -1.5069661 -1.5060796 -1.5058904 -1.5056768 -1.5034351 -1.5034277 -1.5027637 -1.5027491 -1.5025205 -1.5019362 -1.5017705 -1.5015246 -1.4993106 -1.4981239 -1.4972969 -1.4962652 -0.2592539 -0.0747605 -0.0477454 -0.0186804 0.2368479 0.3010658 0.3463432 0.3862312 0.3988631 0.4429259 0.4645799 0.4766976 0.4946105 0.5053459 0.5096881 0.5128204 0.5235355 0.5525881 0.6340857 0.6945779 0.7019423 0.7221558 0.7399899 0.9016982 0.9105166 0.9521955 0.9664924 1.0829558 1.1249866 1.1666358 1.2074015 1.2250762 1.2780618 1.3709784 1.4262564 1.4464897 1.4849163 1.4893677 1.4963081 1.5439403 1.5508753 1.5805725 1.5956542 1.6888768 1.7295155 1.7701031 1.7757819 1.7809048 1.7940495 1.8576900 1.8705768 1.9087624 1.9592177 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24615 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141702 -6.5141534 -6.5141320 -6.5141172 -6.5119839 -6.5119826 -6.5116695 -6.5116676 -6.5045617 -6.5045589 -6.5045512 -6.5044761 -5.7618895 -5.7618853 -3.3042988 -3.3042916 -3.2771732 -3.2771693 -3.2564709 -3.2564709 -1.5132053 -1.5130165 -1.5104668 -1.5093870 -1.5069701 -1.5060836 -1.5058761 -1.5056617 -1.5034395 -1.5034321 -1.5027624 -1.5027542 -1.5025254 -1.5019364 -1.5017649 -1.5015185 -1.4993088 -1.4981242 -1.4972950 -1.4962652 -0.2589691 -0.0745638 -0.0475066 -0.0184635 0.2371442 0.3012065 0.3463424 0.3856381 0.3988725 0.4429824 0.4643906 0.4767960 0.4945449 0.5053405 0.5096561 0.5125581 0.5234246 0.5525800 0.6340888 0.6942177 0.7019568 0.7217447 0.7393871 0.9012834 0.9103922 0.9521548 0.9660507 1.0831401 1.1246333 1.1658443 1.2070745 1.2248612 1.2781590 1.3711597 1.4264537 1.4466386 1.4852093 1.4889512 1.4965291 1.5442313 1.5511016 1.5810493 1.5951055 1.6888733 1.7288974 1.7695455 1.7766404 1.7813605 1.7949403 1.8575157 1.8700004 1.9081259 1.9601621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24670 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141705 -6.5141536 -6.5141323 -6.5141175 -6.5119839 -6.5119826 -6.5116695 -6.5116676 -6.5045616 -6.5045588 -6.5045511 -6.5044762 -5.7618894 -5.7618852 -3.3043009 -3.3042937 -3.2771730 -3.2771691 -3.2564708 -3.2564707 -1.5131958 -1.5130080 -1.5104706 -1.5093931 -1.5069740 -1.5060878 -1.5058616 -1.5056467 -1.5034440 -1.5034364 -1.5027610 -1.5027592 -1.5025303 -1.5019366 -1.5017593 -1.5015125 -1.4993069 -1.4981244 -1.4972930 -1.4962651 -0.2586837 -0.0743671 -0.0472674 -0.0182462 0.2374411 0.3013456 0.3463411 0.3850473 0.3988813 0.4430369 0.4642007 0.4768949 0.4944791 0.5053348 0.5096239 0.5122927 0.5233159 0.5525718 0.6340925 0.6938601 0.7019713 0.7213362 0.7387865 0.9008655 0.9102663 0.9521121 0.9656115 1.0833246 1.1242828 1.1650530 1.2067503 1.2246494 1.2782569 1.3713405 1.4266515 1.4467875 1.4855025 1.4885235 1.4967504 1.5445027 1.5513280 1.5815574 1.5945563 1.6888490 1.7282700 1.7689889 1.7774843 1.7818365 1.7958421 1.8573552 1.8694245 1.9074885 1.9611013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24725 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141538 -6.5141326 -6.5141178 -6.5119839 -6.5119826 -6.5116695 -6.5116676 -6.5045615 -6.5045587 -6.5045510 -6.5044762 -5.7618892 -5.7618851 -3.3043030 -3.3042959 -3.2771728 -3.2771689 -3.2564706 -3.2564705 -1.5131863 -1.5129995 -1.5104744 -1.5093992 -1.5069780 -1.5060921 -1.5058469 -1.5056316 -1.5034484 -1.5034408 -1.5027642 -1.5027597 -1.5025352 -1.5019367 -1.5017536 -1.5015064 -1.4993051 -1.4981246 -1.4972910 -1.4962650 -0.2583977 -0.0741702 -0.0470278 -0.0180286 0.2377385 0.3014831 0.3463394 0.3844588 0.3988895 0.4430894 0.4640103 0.4769942 0.4944130 0.5053289 0.5095912 0.5120243 0.5232093 0.5525636 0.6340969 0.6935050 0.7019859 0.7209303 0.7381881 0.9004446 0.9101389 0.9520674 0.9651746 1.0835093 1.1239351 1.1642619 1.2064291 1.2244408 1.2783556 1.3715210 1.4268498 1.4469364 1.4857959 1.4880853 1.4969719 1.5447544 1.5515546 1.5820965 1.5940066 1.6888042 1.7276341 1.7684334 1.7783132 1.7823325 1.7967541 1.8572092 1.8688492 1.9068503 1.9620350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24780 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141709 -6.5141540 -6.5141329 -6.5141181 -6.5119839 -6.5119825 -6.5116694 -6.5116675 -6.5045614 -6.5045586 -6.5045510 -6.5044763 -5.7618891 -5.7618850 -3.3043051 -3.3042980 -3.2771726 -3.2771687 -3.2564704 -3.2564703 -1.5131768 -1.5129910 -1.5104782 -1.5094052 -1.5069820 -1.5060965 -1.5058322 -1.5056165 -1.5034528 -1.5034451 -1.5027692 -1.5027583 -1.5025402 -1.5019368 -1.5017479 -1.5015003 -1.4993032 -1.4981249 -1.4972891 -1.4962650 -0.2581112 -0.0739733 -0.0467878 -0.0178107 0.2380364 0.3016190 0.3463372 0.3838727 0.3988971 0.4431398 0.4638194 0.4770940 0.4943468 0.5053227 0.5095583 0.5117530 0.5231048 0.5525554 0.6341020 0.6931526 0.7020006 0.7205271 0.7375919 0.9000206 0.9100099 0.9520207 0.9647401 1.0836942 1.1235902 1.1634710 1.2061109 1.2242355 1.2784551 1.3717010 1.4270485 1.4470851 1.4860896 1.4876371 1.4971936 1.5449862 1.5517814 1.5826660 1.5934565 1.6887392 1.7269901 1.7678789 1.7791264 1.7828480 1.7976756 1.8570784 1.8682745 1.9062112 1.9629629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24835 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141711 -6.5141543 -6.5141332 -6.5141183 -6.5119838 -6.5119825 -6.5116694 -6.5116675 -6.5045613 -6.5045585 -6.5045509 -6.5044763 -5.7618890 -5.7618849 -3.3043072 -3.3043001 -3.2771724 -3.2771685 -3.2564702 -3.2564702 -1.5131673 -1.5129825 -1.5104820 -1.5094113 -1.5069859 -1.5061010 -1.5058173 -1.5056014 -1.5034572 -1.5034495 -1.5027742 -1.5027570 -1.5025451 -1.5019370 -1.5017421 -1.5014942 -1.4993014 -1.4981251 -1.4972871 -1.4962649 -0.2578240 -0.0737763 -0.0465473 -0.0175924 0.2383348 0.3017531 0.3463347 0.3832892 0.3989040 0.4431881 0.4636280 0.4771942 0.4942803 0.5053163 0.5095249 0.5114788 0.5230022 0.5525471 0.6341077 0.6928027 0.7020154 0.7201264 0.7369979 0.8995937 0.9098793 0.9519719 0.9643080 1.0838793 1.1232482 1.1626804 1.2057956 1.2240334 1.2785553 1.3718806 1.4272476 1.4472336 1.4863834 1.4871793 1.4974156 1.5451984 1.5520084 1.5832652 1.5929060 1.6886544 1.7263387 1.7673256 1.7799232 1.7833828 1.7986062 1.8569634 1.8677003 1.9055712 1.9638845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24890 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141714 -6.5141545 -6.5141335 -6.5141186 -6.5119838 -6.5119825 -6.5116694 -6.5116675 -6.5045612 -6.5045584 -6.5045508 -6.5044764 -5.7618889 -5.7618848 -3.3043093 -3.3043022 -3.2771722 -3.2771683 -3.2564700 -3.2564700 -1.5131578 -1.5129741 -1.5104858 -1.5094173 -1.5069899 -1.5061056 -1.5058024 -1.5055863 -1.5034617 -1.5034538 -1.5027792 -1.5027556 -1.5025501 -1.5019371 -1.5017364 -1.5014881 -1.4992995 -1.4981253 -1.4972851 -1.4962648 -0.2575363 -0.0735792 -0.0463064 -0.0173738 0.2386338 0.3018855 0.3463317 0.3827081 0.3989103 0.4432342 0.4634361 0.4772949 0.4942135 0.5053095 0.5094913 0.5112020 0.5229015 0.5525388 0.6341140 0.6924554 0.7020303 0.7197284 0.7364061 0.8991639 0.9097472 0.9519211 0.9638781 1.0840646 1.1229090 1.1618900 1.2054833 1.2238346 1.2786564 1.3720597 1.4274472 1.4473821 1.4866775 1.4867125 1.4976378 1.5453910 1.5522355 1.5838936 1.5923552 1.6885502 1.7256804 1.7667733 1.7807030 1.7839364 1.7995451 1.8568650 1.8671268 1.9049306 1.9647995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.24945 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141716 -6.5141547 -6.5141337 -6.5141189 -6.5119838 -6.5119825 -6.5116693 -6.5116674 -6.5045611 -6.5045583 -6.5045508 -6.5044764 -5.7618887 -5.7618847 -3.3043115 -3.3043043 -3.2771720 -3.2771681 -3.2564698 -3.2564698 -1.5131483 -1.5129656 -1.5104896 -1.5094234 -1.5069939 -1.5061103 -1.5057874 -1.5055712 -1.5034661 -1.5034582 -1.5027842 -1.5027543 -1.5025551 -1.5019372 -1.5017306 -1.5014819 -1.4992976 -1.4981255 -1.4972832 -1.4962647 -0.2572479 -0.0733820 -0.0460651 -0.0171549 0.2389333 0.3020160 0.3463283 0.3821297 0.3989160 0.4432782 0.4632437 0.4773960 0.4941466 0.5053025 0.5094573 0.5109227 0.5228025 0.5525304 0.6341210 0.6921106 0.7020453 0.7193330 0.7358165 0.8987311 0.9096134 0.9518682 0.9634506 1.0842501 1.1225726 1.1610998 1.2051739 1.2236390 1.2787582 1.3722384 1.4276473 1.4475303 1.4862372 1.4869718 1.4978602 1.5455645 1.5524628 1.5845503 1.5918042 1.6884270 1.7250156 1.7662221 1.7814653 1.7845084 1.8004918 1.8567837 1.8665539 1.9042892 1.9657075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2105.630 Mflops Seclr4(Backtransform (CPU)) : 0.020 574.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141718 -6.5141549 -6.5141340 -6.5141192 -6.5119837 -6.5119825 -6.5116693 -6.5116674 -6.5045610 -6.5045582 -6.5045507 -6.5044765 -5.7618886 -5.7618845 -3.3043136 -3.3043064 -3.2771718 -3.2771679 -3.2564697 -3.2564697 -1.5131388 -1.5129572 -1.5104933 -1.5094294 -1.5069978 -1.5061150 -1.5057724 -1.5055561 -1.5034705 -1.5034625 -1.5027893 -1.5027529 -1.5025602 -1.5019373 -1.5017247 -1.5014758 -1.4992958 -1.4981258 -1.4972812 -1.4962647 -0.2569590 -0.0731848 -0.0458234 -0.0169356 0.2392334 0.3021446 0.3463245 0.3815540 0.3989210 0.4433199 0.4630508 0.4774976 0.4940795 0.5052952 0.5094229 0.5106409 0.5227053 0.5525220 0.6341286 0.6917684 0.7020603 0.7189403 0.7352291 0.8982955 0.9094782 0.9518133 0.9630253 1.0844359 1.1222391 1.1603098 1.2048676 1.2234466 1.2788608 1.3724166 1.4278477 1.4476783 1.4857538 1.4872662 1.4980829 1.5457192 1.5526903 1.5852345 1.5912530 1.6882853 1.7243448 1.7656720 1.7822092 1.7850983 1.8014459 1.8567203 1.8659816 1.9036472 1.9666082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.25055 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141720 -6.5141551 -6.5141343 -6.5141195 -6.5119837 -6.5119825 -6.5116693 -6.5116674 -6.5045610 -6.5045581 -6.5045507 -6.5044765 -5.7618885 -5.7618844 -3.3043157 -3.3043085 -3.2771716 -3.2771677 -3.2564695 -3.2564695 -1.5131294 -1.5129488 -1.5104970 -1.5094355 -1.5070018 -1.5061197 -1.5057574 -1.5055410 -1.5034749 -1.5034668 -1.5027943 -1.5027515 -1.5025652 -1.5019375 -1.5017188 -1.5014697 -1.4992939 -1.4981260 -1.4972792 -1.4962646 -0.2566695 -0.0729875 -0.0455812 -0.0167159 0.2395340 0.3022713 0.3463203 0.3809811 0.3989254 0.4433595 0.4628574 0.4775996 0.4940121 0.5052875 0.5093882 0.5103569 0.5226096 0.5525136 0.6341368 0.6914287 0.7020755 0.7185502 0.7346440 0.8978570 0.9093413 0.9517562 0.9626023 1.0846218 1.1219085 1.1595201 1.2045642 1.2232575 1.2789641 1.3725943 1.4280487 1.4478261 1.4852627 1.4875609 1.4983057 1.5458557 1.5529180 1.5859453 1.5907018 1.6881254 1.7236684 1.7651230 1.7829343 1.7857058 1.8024069 1.8566756 1.8654100 1.9030046 1.9675011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2205.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25110 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141723 -6.5141553 -6.5141346 -6.5141198 -6.5119837 -6.5119825 -6.5116692 -6.5116673 -6.5045609 -6.5045580 -6.5045506 -6.5044766 -5.7618884 -5.7618843 -3.3043178 -3.3043107 -3.2771713 -3.2771675 -3.2564693 -3.2564693 -1.5131199 -1.5129405 -1.5105007 -1.5094415 -1.5070057 -1.5061245 -1.5057423 -1.5055259 -1.5034793 -1.5034711 -1.5027993 -1.5027502 -1.5025703 -1.5019376 -1.5017129 -1.5014635 -1.4992920 -1.4981263 -1.4972772 -1.4962645 -0.2563793 -0.0727901 -0.0453386 -0.0164960 0.2398351 0.3023960 0.3463156 0.3804109 0.3989290 0.4433967 0.4626635 0.4777021 0.4939445 0.5052795 0.5093531 0.5100707 0.5225156 0.5525051 0.6341457 0.6910916 0.7020907 0.7181628 0.7340611 0.8974156 0.9092028 0.9516971 0.9621815 1.0848080 1.1215807 1.1587307 1.2042639 1.2230716 1.2790682 1.3727716 1.4282501 1.4479735 1.4847644 1.4878557 1.4985288 1.5459744 1.5531459 1.5866816 1.5901505 1.6879479 1.7229868 1.7645752 1.7836398 1.7863303 1.8033743 1.8566500 1.8648390 1.9023614 1.9683859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25165 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141725 -6.5141555 -6.5141349 -6.5141201 -6.5119837 -6.5119825 -6.5116692 -6.5116673 -6.5045608 -6.5045579 -6.5045505 -6.5044766 -5.7618883 -5.7618842 -3.3043199 -3.3043128 -3.2771711 -3.2771673 -3.2564691 -3.2564691 -1.5131105 -1.5129321 -1.5105045 -1.5094475 -1.5070097 -1.5061293 -1.5057272 -1.5055108 -1.5034838 -1.5034754 -1.5028043 -1.5027488 -1.5025754 -1.5019377 -1.5017070 -1.5014573 -1.4992902 -1.4981265 -1.4972752 -1.4962645 -0.2560886 -0.0725927 -0.0450956 -0.0162756 0.2401367 0.3025185 0.3463105 0.3798437 0.3989320 0.4434316 0.4624692 0.4778050 0.4938768 0.5052712 0.5093177 0.5097824 0.5224229 0.5524965 0.6341551 0.6907570 0.7021061 0.7177781 0.7334805 0.8969715 0.9090627 0.9516359 0.9617628 1.0849944 1.1212558 1.1579415 1.2039666 1.2228890 1.2791731 1.3729482 1.4284519 1.4481207 1.4842591 1.4881507 1.4987520 1.5460761 1.5533739 1.5874426 1.5895992 1.6877531 1.7223003 1.7640285 1.7843251 1.7869714 1.8043478 1.8566444 1.8642686 1.9017176 1.9692621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25220 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141727 -6.5141557 -6.5141352 -6.5141204 -6.5119836 -6.5119825 -6.5116691 -6.5116673 -6.5045607 -6.5045578 -6.5045505 -6.5044767 -5.7618881 -5.7618841 -3.3043220 -3.3043149 -3.2771709 -3.2771671 -3.2564690 -3.2564689 -1.5131010 -1.5129238 -1.5105081 -1.5094535 -1.5070137 -1.5061341 -1.5057120 -1.5054957 -1.5034882 -1.5034797 -1.5028093 -1.5027474 -1.5025805 -1.5019378 -1.5017010 -1.5014512 -1.4992883 -1.4981267 -1.4972732 -1.4962644 -0.2557974 -0.0723952 -0.0448522 -0.0160550 0.2404388 0.3026389 0.3463050 0.3792795 0.3989344 0.4434641 0.4622744 0.4779084 0.4938088 0.5052626 0.5092820 0.5094922 0.5223317 0.5524879 0.6341652 0.6904249 0.7021215 0.7173960 0.7329022 0.8965246 0.9089211 0.9515726 0.9613463 1.0851811 1.1209337 1.1571526 1.2036724 1.2227097 1.2792787 1.3731244 1.4286542 1.4482675 1.4837474 1.4884459 1.4989754 1.5461613 1.5536022 1.5882273 1.5890480 1.6875415 1.7216093 1.7634830 1.7849896 1.7876287 1.8053269 1.8566593 1.8636989 1.9010734 1.9701293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25275 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141729 -6.5141559 -6.5141355 -6.5141207 -6.5119836 -6.5119825 -6.5116691 -6.5116672 -6.5045606 -6.5045577 -6.5045504 -6.5044767 -5.7618880 -5.7618840 -3.3043241 -3.3043170 -3.2771707 -3.2771669 -3.2564688 -3.2564687 -1.5130916 -1.5129154 -1.5105118 -1.5094596 -1.5070176 -1.5061390 -1.5056969 -1.5054806 -1.5034926 -1.5034840 -1.5028143 -1.5027460 -1.5025856 -1.5019379 -1.5016950 -1.5014450 -1.4992864 -1.4981270 -1.4972712 -1.4962643 -0.2555055 -0.0721977 -0.0446083 -0.0158340 0.2407415 0.3027571 0.3462990 0.3787184 0.3989360 0.4434942 0.4620791 0.4780122 0.4937406 0.5052536 0.5092002 0.5092459 0.5222417 0.5524793 0.6341758 0.6900954 0.7021370 0.7170166 0.7323262 0.8960750 0.9087778 0.9515071 0.9609319 1.0853679 1.1206146 1.1563639 1.2033812 1.2225336 1.2793851 1.3733000 1.4288569 1.4484138 1.4832295 1.4887413 1.4991990 1.5462307 1.5538306 1.5884969 1.5890345 1.6873137 1.7209140 1.7629386 1.7856327 1.7883016 1.8063112 1.8566955 1.8631299 1.9004287 1.9709870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25330 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141731 -6.5141561 -6.5141358 -6.5141209 -6.5119836 -6.5119825 -6.5116691 -6.5116672 -6.5045605 -6.5045576 -6.5045503 -6.5044768 -5.7618879 -5.7618838 -3.3043262 -3.3043191 -3.2771705 -3.2771667 -3.2564686 -3.2564686 -1.5130822 -1.5129071 -1.5105155 -1.5094656 -1.5070216 -1.5061439 -1.5056817 -1.5054656 -1.5034970 -1.5034883 -1.5028193 -1.5027446 -1.5025908 -1.5019380 -1.5016890 -1.5014388 -1.4992845 -1.4981272 -1.4972692 -1.4962642 -0.2552130 -0.0720001 -0.0443641 -0.0156127 0.2410447 0.3028730 0.3462926 0.3781604 0.3989369 0.4435218 0.4618834 0.4781164 0.4936722 0.5052443 0.5089065 0.5092094 0.5221530 0.5524706 0.6341871 0.6897684 0.7021527 0.7166399 0.7317524 0.8956228 0.9086329 0.9514396 0.9605196 1.0855551 1.1202984 1.1555756 1.2030930 1.2223607 1.2794922 1.3734751 1.4290601 1.4485598 1.4827058 1.4890368 1.4994227 1.5462851 1.5540592 1.5879461 1.5898634 1.6870699 1.7202147 1.7623954 1.7862537 1.7889897 1.8073006 1.8567535 1.8625616 1.8997836 1.9718349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25385 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141563 -6.5141361 -6.5141212 -6.5119835 -6.5119825 -6.5116690 -6.5116672 -6.5045604 -6.5045575 -6.5045503 -6.5044768 -5.7618878 -5.7618837 -3.3043283 -3.3043212 -3.2771703 -3.2771665 -3.2564684 -3.2564684 -1.5130728 -1.5128989 -1.5105191 -1.5094716 -1.5070255 -1.5061487 -1.5056665 -1.5054505 -1.5035014 -1.5034925 -1.5028243 -1.5027432 -1.5025959 -1.5019381 -1.5016830 -1.5014326 -1.4992826 -1.4981275 -1.4972672 -1.4962642 -0.2549200 -0.0718025 -0.0441194 -0.0153911 0.2413484 0.3029866 0.3462857 0.3776057 0.3989370 0.4435470 0.4616873 0.4782210 0.4936037 0.5052346 0.5086112 0.5091726 0.5220655 0.5524619 0.6341989 0.6894438 0.7021684 0.7162660 0.7311810 0.8951678 0.9084863 0.9513699 0.9601094 1.0857424 1.1199850 1.1547875 1.2028080 1.2221911 1.2796001 1.3736495 1.4292637 1.4487051 1.4821766 1.4893324 1.4996466 1.5463251 1.5542881 1.5873955 1.5907130 1.6868107 1.7195118 1.7618534 1.7868522 1.7896925 1.8082945 1.8568339 1.8619939 1.8991382 1.9726724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25441 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141736 -6.5141565 -6.5141364 -6.5141215 -6.5119835 -6.5119825 -6.5116690 -6.5116671 -6.5045603 -6.5045574 -6.5045502 -6.5044769 -5.7618876 -5.7618836 -3.3043304 -3.3043234 -3.2771701 -3.2771663 -3.2564683 -3.2564682 -1.5130635 -1.5128906 -1.5105228 -1.5094776 -1.5070295 -1.5061536 -1.5056514 -1.5054354 -1.5035058 -1.5034968 -1.5028293 -1.5027418 -1.5026011 -1.5019381 -1.5016769 -1.5014264 -1.4992807 -1.4981277 -1.4972652 -1.4962641 -0.2546264 -0.0716048 -0.0438743 -0.0151691 0.2416527 0.3030977 0.3462784 0.3770543 0.3989365 0.4435697 0.4614907 0.4783261 0.4935349 0.5052245 0.5083144 0.5091355 0.5219791 0.5524531 0.6342114 0.6891218 0.7021842 0.7158947 0.7306118 0.8947103 0.9083382 0.9512980 0.9597011 1.0859301 1.1196746 1.1539997 1.2025260 1.2220248 1.2797087 1.3738234 1.4294677 1.4488500 1.4816422 1.4896282 1.4998706 1.5463515 1.5545171 1.5868452 1.5915821 1.6865365 1.7188054 1.7613127 1.7874275 1.7904096 1.8092928 1.8569374 1.8614270 1.8984924 1.9734992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25496 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141738 -6.5141568 -6.5141367 -6.5141218 -6.5119835 -6.5119824 -6.5116689 -6.5116671 -6.5045602 -6.5045573 -6.5045501 -6.5044770 -5.7618875 -5.7618835 -3.3043325 -3.3043255 -3.2771699 -3.2771661 -3.2564681 -3.2564680 -1.5130541 -1.5128824 -1.5105264 -1.5094836 -1.5070334 -1.5061585 -1.5056362 -1.5054204 -1.5035102 -1.5035010 -1.5028343 -1.5027404 -1.5026063 -1.5019382 -1.5016708 -1.5014202 -1.4992789 -1.4981280 -1.4972632 -1.4962640 -0.2543321 -0.0714071 -0.0436288 -0.0149468 0.2419574 0.3032063 0.3462706 0.3765062 0.3989352 0.4435897 0.4612937 0.4784316 0.4934660 0.5052141 0.5080162 0.5090980 0.5218938 0.5524443 0.6342244 0.6888023 0.7022001 0.7155261 0.7300450 0.8942502 0.9081883 0.9512240 0.9592949 1.0861179 1.1193671 1.1532122 1.2022471 1.2218617 1.2798181 1.3739967 1.4296723 1.4489941 1.4811031 1.4899241 1.5000948 1.5463648 1.5547464 1.5862953 1.5924700 1.6862478 1.7180958 1.7607731 1.7879792 1.7911405 1.8102951 1.8570644 1.8608607 1.8978464 1.9743147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25551 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141740 -6.5141570 -6.5141370 -6.5141221 -6.5119834 -6.5119824 -6.5116689 -6.5116671 -6.5045601 -6.5045572 -6.5045501 -6.5044770 -5.7618874 -5.7618834 -3.3043346 -3.3043276 -3.2771697 -3.2771659 -3.2564679 -3.2564678 -1.5130447 -1.5128741 -1.5105300 -1.5094896 -1.5070374 -1.5061635 -1.5056210 -1.5054053 -1.5035146 -1.5035053 -1.5028392 -1.5027390 -1.5026115 -1.5019383 -1.5016647 -1.5014139 -1.4992770 -1.4981282 -1.4972612 -1.4962640 -0.2540373 -0.0712093 -0.0433829 -0.0147242 0.2422627 0.3033123 0.3462624 0.3759617 0.3989332 0.4436072 0.4610963 0.4785375 0.4933968 0.5052033 0.5077168 0.5090601 0.5218094 0.5524354 0.6342380 0.6884853 0.7022161 0.7151603 0.7294806 0.8937876 0.9080369 0.9511479 0.9588906 1.0863061 1.1190625 1.1524250 1.2019714 1.2217019 1.2799282 1.3741693 1.4298772 1.4491376 1.4805594 1.4902202 1.5003191 1.5463658 1.5549758 1.5857458 1.5933756 1.6859451 1.7173831 1.7602348 1.7885068 1.7918846 1.8113011 1.8572154 1.8602952 1.8972002 1.9751184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25606 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141743 -6.5141572 -6.5141373 -6.5141224 -6.5119834 -6.5119824 -6.5116689 -6.5116670 -6.5045601 -6.5045571 -6.5045500 -6.5044771 -5.7618873 -5.7618833 -3.3043367 -3.3043297 -3.2771695 -3.2771657 -3.2564677 -3.2564676 -1.5130354 -1.5128659 -1.5105336 -1.5094956 -1.5070413 -1.5061684 -1.5056058 -1.5053902 -1.5035189 -1.5035095 -1.5028442 -1.5027376 -1.5026167 -1.5019384 -1.5016585 -1.5014077 -1.4992751 -1.4981285 -1.4972592 -1.4962639 -0.2537420 -0.0710116 -0.0431365 -0.0145013 0.2425685 0.3034156 0.3462537 0.3754208 0.3989303 0.4436220 0.4608985 0.4786439 0.4933275 0.5051921 0.5074162 0.5090219 0.5217260 0.5524265 0.6342521 0.6881708 0.7022322 0.7147972 0.7289185 0.8933224 0.9078838 0.9510696 0.9584883 1.0864945 1.1187608 1.1516381 1.2016987 1.2215453 1.2800391 1.3743413 1.4300826 1.4492802 1.4800115 1.4905163 1.5005434 1.5463552 1.5552055 1.5851967 1.5942981 1.6856286 1.7166677 1.7596977 1.7890098 1.7926416 1.8123107 1.8573909 1.8597305 1.8965538 1.9759099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.25661 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141745 -6.5141574 -6.5141376 -6.5141227 -6.5119834 -6.5119824 -6.5116688 -6.5116670 -6.5045600 -6.5045570 -6.5045499 -6.5044771 -5.7618872 -5.7618832 -3.3043388 -3.3043318 -3.2771693 -3.2771655 -3.2564676 -3.2564675 -1.5130261 -1.5128577 -1.5105372 -1.5095016 -1.5070453 -1.5061733 -1.5055906 -1.5053752 -1.5035233 -1.5035137 -1.5028492 -1.5027362 -1.5026219 -1.5019384 -1.5016524 -1.5014015 -1.4992732 -1.4981287 -1.4972572 -1.4962638 -0.2534460 -0.0708138 -0.0428898 -0.0142780 0.2428747 0.3035162 0.3462446 0.3748836 0.3989268 0.4436340 0.4607003 0.4787506 0.4932580 0.5051805 0.5071146 0.5089833 0.5216435 0.5524175 0.6342668 0.6878587 0.7022483 0.7144368 0.7283587 0.8928548 0.9077290 0.9509891 0.9580878 1.0866832 1.1184621 1.1508515 1.2014292 1.2213920 1.2801507 1.3745127 1.4302885 1.4494219 1.4794596 1.4908126 1.5007679 1.5463335 1.5554353 1.5846482 1.5952366 1.6852990 1.7159497 1.7591619 1.7894879 1.7934110 1.8133235 1.8575912 1.8591664 1.8959073 1.9766887 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25716 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141747 -6.5141576 -6.5141379 -6.5141230 -6.5119834 -6.5119824 -6.5116688 -6.5116670 -6.5045599 -6.5045569 -6.5045499 -6.5044772 -5.7618870 -5.7618830 -3.3043409 -3.3043339 -3.2771691 -3.2771653 -3.2564674 -3.2564673 -1.5130167 -1.5128496 -1.5105407 -1.5095075 -1.5070492 -1.5061783 -1.5055754 -1.5053601 -1.5035277 -1.5035179 -1.5028542 -1.5027348 -1.5026271 -1.5019385 -1.5016462 -1.5013952 -1.4992713 -1.4981290 -1.4972552 -1.4962637 -0.2531494 -0.0706160 -0.0426426 -0.0140544 0.2431815 0.3036139 0.3462350 0.3743501 0.3989224 0.4436434 0.4605017 0.4788578 0.4931883 0.5051686 0.5068120 0.5089444 0.5215618 0.5524085 0.6342821 0.6875491 0.7022646 0.7140791 0.7278014 0.8923848 0.9075726 0.9509064 0.9576892 1.0868721 1.1181663 1.1500653 1.2011629 1.2212419 1.2802630 1.3746834 1.4304948 1.4495627 1.4789042 1.4911090 1.5009924 1.5463014 1.5556654 1.5841003 1.5961902 1.6849566 1.7152292 1.7586273 1.7899407 1.7941924 1.8143394 1.8578168 1.8586031 1.8952607 1.9774542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25771 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141749 -6.5141578 -6.5141382 -6.5141232 -6.5119833 -6.5119824 -6.5116688 -6.5116669 -6.5045598 -6.5045568 -6.5045498 -6.5044772 -5.7618869 -5.7618829 -3.3043430 -3.3043360 -3.2771689 -3.2771651 -3.2564672 -3.2564671 -1.5130074 -1.5128414 -1.5105443 -1.5095135 -1.5070532 -1.5061832 -1.5055602 -1.5053451 -1.5035321 -1.5035221 -1.5028591 -1.5027333 -1.5026324 -1.5019386 -1.5016399 -1.5013889 -1.4992694 -1.4981292 -1.4972532 -1.4962637 -0.2528523 -0.0704182 -0.0423951 -0.0138305 0.2434888 0.3037087 0.3462250 0.3738205 0.3989172 0.4436499 0.4603027 0.4789653 0.4931184 0.5051562 0.5065086 0.5089051 0.5214809 0.5523994 0.6342979 0.6872419 0.7022810 0.7137242 0.7272464 0.8919123 0.9074145 0.9508215 0.9572925 1.0870613 1.1178734 1.1492793 1.2008997 1.2210951 1.2803761 1.3748534 1.4307015 1.4497024 1.4783455 1.4914054 1.5012170 1.5462595 1.5558957 1.5835530 1.5971582 1.6846018 1.7145064 1.7580941 1.7903680 1.7949852 1.8153581 1.8580406 1.8580680 1.8946141 1.9782061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25826 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141751 -6.5141580 -6.5141384 -6.5141235 -6.5119833 -6.5119824 -6.5116687 -6.5116669 -6.5045597 -6.5045567 -6.5045497 -6.5044773 -5.7618868 -5.7618828 -3.3043451 -3.3043382 -3.2771687 -3.2771649 -3.2564670 -3.2564669 -1.5129981 -1.5128333 -1.5105478 -1.5095195 -1.5070571 -1.5061882 -1.5055450 -1.5053301 -1.5035365 -1.5035263 -1.5028641 -1.5027319 -1.5026376 -1.5019386 -1.5016337 -1.5013827 -1.4992675 -1.4981295 -1.4972512 -1.4962636 -0.2525546 -0.0702203 -0.0421471 -0.0136063 0.2437966 0.3038005 0.3462145 0.3732949 0.3989113 0.4436537 0.4601033 0.4790732 0.4930483 0.5051434 0.5062044 0.5088655 0.5214008 0.5523903 0.6343142 0.6869372 0.7022975 0.7133721 0.7266938 0.8914376 0.9072547 0.9507344 0.9568975 1.0872509 1.1175835 1.1484937 1.2006396 1.2209516 1.2804899 1.3750226 1.4309087 1.4498408 1.4777837 1.4917020 1.5014417 1.5462082 1.5561262 1.5830064 1.5981398 1.6842351 1.7137816 1.7575621 1.7907694 1.7957890 1.8163794 1.8574788 1.8583449 1.8939675 1.9789437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25881 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141754 -6.5141582 -6.5141387 -6.5141238 -6.5119833 -6.5119824 -6.5116687 -6.5116669 -6.5045596 -6.5045566 -6.5045497 -6.5044773 -5.7618867 -5.7618827 -3.3043472 -3.3043403 -3.2771685 -3.2771647 -3.2564669 -3.2564667 -1.5129889 -1.5128252 -1.5105513 -1.5095254 -1.5070611 -1.5061931 -1.5055299 -1.5053150 -1.5035408 -1.5035304 -1.5028690 -1.5027305 -1.5026429 -1.5019387 -1.5016274 -1.5013764 -1.4992656 -1.4981297 -1.4972492 -1.4962635 -0.2522563 -0.0700225 -0.0418987 -0.0133818 0.2441049 0.3038892 0.3462035 0.3727734 0.3989045 0.4436545 0.4599036 0.4791815 0.4929781 0.5051302 0.5058996 0.5088255 0.5213214 0.5523812 0.6343311 0.6866350 0.7023140 0.7130227 0.7261436 0.8909605 0.9070933 0.9506451 0.9565043 1.0874407 1.1172966 1.1477084 1.2003827 1.2208113 1.2806044 1.3751912 1.4311163 1.4499779 1.4772193 1.4919986 1.5016664 1.5461482 1.5563569 1.5824605 1.5991342 1.6838568 1.7130548 1.7570314 1.7911450 1.7966034 1.8174032 1.8569178 1.8586478 1.8933210 1.9796667 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25936 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141756 -6.5141584 -6.5141390 -6.5141241 -6.5119832 -6.5119824 -6.5116686 -6.5116668 -6.5045595 -6.5045565 -6.5045496 -6.5044774 -5.7618865 -5.7618826 -3.3043493 -3.3043424 -3.2771683 -3.2771645 -3.2564667 -3.2564665 -1.5129796 -1.5128172 -1.5105548 -1.5095314 -1.5070650 -1.5061981 -1.5055147 -1.5053000 -1.5035452 -1.5035346 -1.5028740 -1.5027290 -1.5026482 -1.5019387 -1.5016212 -1.5013701 -1.4992637 -1.4981300 -1.4972471 -1.4962635 -0.2519574 -0.0698247 -0.0416500 -0.0131569 0.2444137 0.3039747 0.3461921 0.3722560 0.3988969 0.4436524 0.4597036 0.4792901 0.4929077 0.5051165 0.5055942 0.5087852 0.5212426 0.5523720 0.6343486 0.6863352 0.7023307 0.7126761 0.7255958 0.8904811 0.9069302 0.9505536 0.9561128 1.0876308 1.1170126 1.1469235 1.2001291 1.2206742 1.2807197 1.3753591 1.4313244 1.4501135 1.4766525 1.4922953 1.5018911 1.5460800 1.5565879 1.5819155 1.6001408 1.6834673 1.7123261 1.7565021 1.7914944 1.7974280 1.8184291 1.8563576 1.8589768 1.8926746 1.9803744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25991 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141758 -6.5141586 -6.5141393 -6.5141244 -6.5119832 -6.5119824 -6.5116686 -6.5116668 -6.5045594 -6.5045564 -6.5045495 -6.5044774 -5.7618864 -5.7618825 -3.3043514 -3.3043445 -3.2771681 -3.2771643 -3.2564665 -3.2564664 -1.5129704 -1.5128091 -1.5105583 -1.5095373 -1.5070689 -1.5062030 -1.5054995 -1.5052850 -1.5035496 -1.5035387 -1.5028789 -1.5027276 -1.5026535 -1.5019388 -1.5016148 -1.5013638 -1.4992617 -1.4981302 -1.4972451 -1.4962634 -0.2516580 -0.0696268 -0.0414008 -0.0129318 0.2447230 0.3040569 0.3461802 0.3717430 0.3988884 0.4436474 0.4595032 0.4793991 0.4928371 0.5051025 0.5052884 0.5087445 0.5211644 0.5523627 0.6343665 0.6860378 0.7023475 0.7123323 0.7250504 0.8899996 0.9067654 0.9504598 0.9557230 1.0878212 1.1167316 1.1461389 1.1998786 1.2205404 1.2808357 1.3755261 1.4315330 1.4502474 1.4760836 1.4925921 1.5021159 1.5460040 1.5568191 1.5813712 1.6011590 1.6830671 1.7115957 1.7559741 1.7918177 1.7982623 1.8194571 1.8557982 1.8593319 1.8920284 1.9810665 1.9997825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26046 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141760 -6.5141588 -6.5141396 -6.5141247 -6.5119832 -6.5119823 -6.5116686 -6.5116668 -6.5045593 -6.5045563 -6.5045495 -6.5044775 -5.7618863 -5.7618824 -3.3043535 -3.3043466 -3.2771679 -3.2771641 -3.2564663 -3.2564662 -1.5129611 -1.5128011 -1.5105617 -1.5095433 -1.5070729 -1.5062080 -1.5054844 -1.5052700 -1.5035539 -1.5035429 -1.5028839 -1.5027262 -1.5026588 -1.5019388 -1.5016085 -1.5013575 -1.4992598 -1.4981305 -1.4972431 -1.4962633 -0.2513579 -0.0694290 -0.0411512 -0.0127063 0.2450328 0.3041358 0.3461678 0.3712343 0.3988791 0.4436393 0.4593025 0.4795084 0.4927663 0.5049823 0.5050880 0.5087035 0.5210869 0.5523534 0.6343850 0.6857428 0.7023643 0.7119912 0.7245075 0.8895158 0.9065989 0.9503639 0.9553349 1.0880119 1.1164535 1.1453547 1.1996312 1.2204098 1.2809524 1.3756925 1.4317419 1.4503795 1.4755130 1.4928889 1.5023406 1.5459207 1.5570505 1.5808279 1.6021880 1.6826565 1.7108638 1.7554475 1.7921149 1.7991059 1.8204870 1.8552396 1.8597132 1.8913824 1.9817425 1.9992627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26101 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141763 -6.5141590 -6.5141399 -6.5141250 -6.5119831 -6.5119823 -6.5116685 -6.5116667 -6.5045592 -6.5045562 -6.5045494 -6.5044775 -5.7618862 -5.7618822 -3.3043556 -3.3043487 -3.2771677 -3.2771640 -3.2564662 -3.2564660 -1.5129519 -1.5127931 -1.5105652 -1.5095492 -1.5070768 -1.5062130 -1.5054692 -1.5052550 -1.5035583 -1.5035470 -1.5028888 -1.5027247 -1.5026641 -1.5019388 -1.5016022 -1.5013512 -1.4992579 -1.4981308 -1.4972411 -1.4962632 -0.2510573 -0.0692312 -0.0409012 -0.0124805 0.2453431 0.3042111 0.3461549 0.3707301 0.3988690 0.4436282 0.4591015 0.4796181 0.4926954 0.5046759 0.5050730 0.5086621 0.5210098 0.5523440 0.6344040 0.6854502 0.7023813 0.7116529 0.7239670 0.8890299 0.9064307 0.9502657 0.9549484 1.0882029 1.1161785 1.1445708 1.1993872 1.2202825 1.2810698 1.3758580 1.4319514 1.4505095 1.4749410 1.4931858 1.5025654 1.5458304 1.5572821 1.5802854 1.6032273 1.6822358 1.7101304 1.7549222 1.7923861 1.7999584 1.8215185 1.8546818 1.8601206 1.8907368 1.9824018 1.9987422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26156 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141765 -6.5141592 -6.5141402 -6.5141252 -6.5119831 -6.5119823 -6.5116685 -6.5116667 -6.5045591 -6.5045561 -6.5045493 -6.5044776 -5.7618860 -5.7618821 -3.3043577 -3.3043508 -3.2771675 -3.2771638 -3.2564660 -3.2564658 -1.5129427 -1.5127851 -1.5105686 -1.5095551 -1.5070807 -1.5062179 -1.5054541 -1.5052400 -1.5035627 -1.5035511 -1.5028937 -1.5027233 -1.5026694 -1.5019389 -1.5015958 -1.5013449 -1.4992560 -1.4981310 -1.4972390 -1.4962632 -0.2507561 -0.0690334 -0.0406508 -0.0122544 0.2456538 0.3042829 0.3461416 0.3702305 0.3988579 0.4436140 0.4589002 0.4797281 0.4926242 0.5043694 0.5050576 0.5086204 0.5209333 0.5523346 0.6344235 0.6851600 0.7023983 0.7113174 0.7234289 0.8885419 0.9062608 0.9501652 0.9545635 1.0883942 1.1159064 1.1437872 1.1991463 1.2201584 1.2811880 1.3760227 1.4321612 1.4506372 1.4743680 1.4934827 1.5027901 1.5457337 1.5575139 1.5797440 1.6042764 1.6818055 1.7093956 1.7543983 1.7926315 1.8008194 1.8225517 1.8541248 1.8605539 1.8900915 1.9830440 1.9982213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26211 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141767 -6.5141594 -6.5141405 -6.5141255 -6.5119831 -6.5119823 -6.5116684 -6.5116666 -6.5045591 -6.5045560 -6.5045492 -6.5044776 -5.7618859 -5.7618820 -3.3043598 -3.3043529 -3.2771673 -3.2771636 -3.2564658 -3.2564656 -1.5129335 -1.5127771 -1.5105720 -1.5095610 -1.5070847 -1.5062229 -1.5054389 -1.5052250 -1.5035670 -1.5035552 -1.5028986 -1.5027218 -1.5026747 -1.5019389 -1.5015894 -1.5013385 -1.4992541 -1.4981313 -1.4972370 -1.4962631 -0.2504544 -0.0688356 -0.0404000 -0.0120280 0.2459651 0.3043510 0.3461278 0.3697356 0.3988460 0.4435966 0.4586985 0.4798383 0.4925529 0.5040628 0.5050417 0.5085783 0.5208573 0.5523251 0.6344436 0.6848722 0.7024155 0.7109847 0.7228934 0.8880518 0.9060892 0.9500625 0.9541802 1.0885859 1.1156372 1.1430041 1.1989086 1.2200375 1.2813068 1.3761866 1.4323716 1.4507624 1.4737944 1.4937796 1.5030148 1.5456308 1.5577460 1.5792036 1.6053347 1.6813658 1.7086596 1.7538758 1.7928511 1.8016884 1.8235861 1.8535687 1.8610129 1.8894466 1.9836687 1.9976998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26267 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141596 -6.5141408 -6.5141258 -6.5119830 -6.5119823 -6.5116684 -6.5116666 -6.5045590 -6.5045559 -6.5045492 -6.5044777 -5.7618858 -5.7618819 -3.3043619 -3.3043551 -3.2771671 -3.2771634 -3.2564656 -3.2564654 -1.5129243 -1.5127692 -1.5105754 -1.5095669 -1.5070886 -1.5062279 -1.5054238 -1.5052101 -1.5035714 -1.5035592 -1.5029035 -1.5027204 -1.5026800 -1.5019389 -1.5015830 -1.5013322 -1.4992521 -1.4981316 -1.4972349 -1.4962630 -0.2501520 -0.0686378 -0.0401489 -0.0118013 0.2462768 0.3044153 0.3461135 0.3692456 0.3988332 0.4435760 0.4584967 0.4799489 0.4924815 0.5037563 0.5050254 0.5085359 0.5207817 0.5523156 0.6344641 0.6845868 0.7024328 0.7106548 0.7223603 0.8875596 0.9059159 0.9499575 0.9537984 1.0887779 1.1153711 1.1422213 1.1986742 1.2199199 1.2814264 1.3763497 1.4325823 1.4508848 1.4732206 1.4940765 1.5032394 1.5455221 1.5579783 1.5786643 1.6064017 1.6809171 1.7079224 1.7533548 1.7930453 1.8025651 1.8246219 1.8530134 1.8614975 1.8888023 1.9842755 1.9971780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26322 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141771 -6.5141598 -6.5141411 -6.5141261 -6.5119830 -6.5119823 -6.5116684 -6.5116666 -6.5045589 -6.5045558 -6.5045491 -6.5044777 -5.7618857 -5.7618818 -3.3043640 -3.3043572 -3.2771669 -3.2771632 -3.2564655 -3.2564653 -1.5129151 -1.5127613 -1.5105788 -1.5095728 -1.5070925 -1.5062329 -1.5054087 -1.5051951 -1.5035757 -1.5035633 -1.5029084 -1.5027189 -1.5026853 -1.5019390 -1.5015766 -1.5013259 -1.4992502 -1.4981318 -1.4972329 -1.4962630 -0.2498491 -0.0684401 -0.0398973 -0.0115743 0.2465891 0.3044758 0.3460987 0.3687605 0.3988195 0.4435522 0.4582945 0.4800597 0.4924098 0.5034499 0.5050086 0.5084931 0.5207065 0.5523061 0.6344851 0.6843038 0.7024501 0.7103277 0.7218297 0.8870655 0.9057409 0.9498503 0.9534181 1.0889702 1.1151079 1.1414389 1.1984430 1.2198055 1.2815467 1.3765119 1.4327935 1.4510040 1.4726471 1.4943735 1.5034640 1.5454079 1.5582109 1.5781261 1.6074769 1.6804598 1.7071842 1.7528351 1.7932143 1.8034491 1.8256587 1.8524590 1.8620072 1.8881585 1.9848640 1.9966558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26377 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141778 -6.5141601 -6.5141420 -6.5141282 -6.5119872 -6.5119830 -6.5116690 -6.5116684 -6.5045592 -6.5045560 -6.5045490 -6.5044804 -5.7618856 -5.7618819 -3.3043661 -3.3043602 -3.2771686 -3.2771630 -3.2564654 -3.2564653 -1.5129083 -1.5127739 -1.5106477 -1.5095998 -1.5071251 -1.5062381 -1.5053959 -1.5051883 -1.5036079 -1.5035674 -1.5029222 -1.5027197 -1.5026923 -1.5019888 -1.5015839 -1.5013211 -1.4992632 -1.4981333 -1.4972574 -1.4962639 -0.2495456 -0.0682425 -0.0396453 -0.0113489 0.2469016 0.3045318 0.3460827 0.3682804 0.3988042 0.4435251 0.4580901 0.4801706 0.4923375 0.5031417 0.5049913 0.5084354 0.5206299 0.5522863 0.6345035 0.6840220 0.7024675 0.7100026 0.7213015 0.8865675 0.9055607 0.9497407 0.9530392 1.0891625 1.1148458 1.1406568 1.1982105 1.2196815 1.2816677 1.3766552 1.4330002 1.4511136 1.4720659 1.4946704 1.5036849 1.5452884 1.5584156 1.5775264 1.6085595 1.6799907 1.7064377 1.7523135 1.7933566 1.8043373 1.8266936 1.8518844 1.8625268 1.8875013 1.9854261 1.9961293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26432 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141780 -6.5141603 -6.5141423 -6.5141285 -6.5119872 -6.5119830 -6.5116690 -6.5116683 -6.5045591 -6.5045559 -6.5045490 -6.5044804 -5.7618855 -5.7618818 -3.3043682 -3.3043623 -3.2771684 -3.2771628 -3.2564652 -3.2564651 -1.5128991 -1.5127663 -1.5106509 -1.5096058 -1.5071290 -1.5062431 -1.5053808 -1.5051734 -1.5036122 -1.5035715 -1.5029270 -1.5027182 -1.5026976 -1.5019890 -1.5015774 -1.5013148 -1.4992613 -1.4981336 -1.4972554 -1.4962639 -0.2492415 -0.0680449 -0.0393929 -0.0111213 0.2472148 0.3045841 0.3460669 0.3678056 0.3987886 0.4434946 0.4578874 0.4802819 0.4922655 0.5028359 0.5049736 0.5083919 0.5205555 0.5522766 0.6345255 0.6837437 0.7024850 0.7096811 0.7207759 0.8860695 0.9053822 0.9496290 0.9526618 1.0893556 1.1145886 1.1398752 1.1979858 1.2195735 1.2817895 1.3768157 1.4332123 1.4512255 1.4714942 1.4949673 1.5039094 1.5451642 1.5586486 1.5769904 1.6096498 1.6795170 1.7056976 1.7517968 1.7934766 1.8052347 1.8277323 1.8513318 1.8630857 1.8868590 1.9859772 1.9956067 1.9994592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26487 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141782 -6.5141605 -6.5141426 -6.5141288 -6.5119872 -6.5119829 -6.5116689 -6.5116683 -6.5045590 -6.5045558 -6.5045489 -6.5044805 -5.7618854 -5.7618816 -3.3043703 -3.3043644 -3.2771682 -3.2771626 -3.2564650 -3.2564649 -1.5128900 -1.5127586 -1.5106541 -1.5096117 -1.5071329 -1.5062480 -1.5053657 -1.5051586 -1.5036166 -1.5035755 -1.5029318 -1.5027168 -1.5027029 -1.5019891 -1.5015710 -1.5013084 -1.4992594 -1.4981338 -1.4972534 -1.4962638 -0.2489368 -0.0678473 -0.0391402 -0.0108934 0.2475284 0.3046322 0.3460507 0.3673361 0.3987720 0.4434608 0.4576845 0.4803934 0.4921934 0.5025306 0.5049553 0.5083481 0.5204813 0.5522668 0.6345480 0.6834677 0.7025027 0.7093625 0.7202528 0.8855696 0.9052021 0.9495149 0.9522858 1.0895489 1.1143344 1.1390939 1.1977644 1.2194688 1.2819119 1.3769752 1.4334248 1.4513330 1.4709243 1.4952642 1.5041337 1.5450354 1.5588818 1.5764558 1.6107472 1.6790355 1.7049567 1.7512816 1.7935727 1.8061382 1.8287716 1.8507800 1.8636686 1.8862174 1.9865089 1.9950839 1.9989173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26542 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141607 -6.5141429 -6.5141291 -6.5119872 -6.5119829 -6.5116689 -6.5116683 -6.5045589 -6.5045557 -6.5045488 -6.5044805 -5.7618852 -5.7618815 -3.3043724 -3.3043665 -3.2771680 -3.2771624 -3.2564649 -3.2564647 -1.5128809 -1.5127510 -1.5106573 -1.5096176 -1.5071369 -1.5062530 -1.5053507 -1.5051437 -1.5036209 -1.5035795 -1.5029366 -1.5027153 -1.5027082 -1.5019893 -1.5015645 -1.5013020 -1.4992575 -1.4981341 -1.4972515 -1.4962637 -0.2486316 -0.0676497 -0.0388870 -0.0106652 0.2478425 0.3046761 0.3460339 0.3668720 0.3987545 0.4434235 0.4574814 0.4805051 0.4921211 0.5022258 0.5049366 0.5083039 0.5204075 0.5522570 0.6345710 0.6831940 0.7025204 0.7090466 0.7197323 0.8850680 0.9050202 0.9493986 0.9519112 1.0897426 1.1140832 1.1383130 1.1975462 1.2193673 1.2820350 1.3771338 1.4336378 1.4514355 1.4703568 1.4955611 1.5043579 1.5449023 1.5591152 1.5759225 1.6118511 1.6785466 1.7042151 1.7507679 1.7936454 1.8070474 1.8298115 1.8502291 1.8642751 1.8855769 1.9870211 1.9945610 1.9983751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26597 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141787 -6.5141609 -6.5141432 -6.5141294 -6.5119871 -6.5119829 -6.5116689 -6.5116682 -6.5045588 -6.5045556 -6.5045488 -6.5044806 -5.7618851 -5.7618814 -3.3043745 -3.3043686 -3.2771678 -3.2771622 -3.2564647 -3.2564646 -1.5128718 -1.5127434 -1.5106604 -1.5096235 -1.5071408 -1.5062580 -1.5053356 -1.5051289 -1.5036253 -1.5035834 -1.5029414 -1.5027138 -1.5027136 -1.5019895 -1.5015581 -1.5012957 -1.4992556 -1.4981344 -1.4972495 -1.4962637 -0.2483258 -0.0674522 -0.0386335 -0.0104367 0.2481571 0.3047154 0.3460167 0.3664135 0.3987360 0.4433827 0.4572781 0.4806170 0.4920486 0.5019217 0.5049174 0.5082594 0.5203340 0.5522472 0.6345944 0.6829226 0.7025383 0.7087336 0.7192143 0.8845645 0.9048365 0.9492799 0.9515379 1.0899367 1.1138350 1.1375325 1.1973314 1.2192691 1.2821589 1.3772915 1.4338512 1.4515324 1.4697926 1.4958579 1.5045819 1.5447650 1.5593489 1.5753905 1.6129613 1.6780505 1.7034728 1.7502557 1.7936951 1.8079620 1.8308518 1.8496791 1.8649046 1.8849373 1.9875133 1.9940380 1.9978326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.26652 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141789 -6.5141611 -6.5141435 -6.5141296 -6.5119871 -6.5119829 -6.5116688 -6.5116682 -6.5045587 -6.5045555 -6.5045487 -6.5044806 -5.7618850 -5.7618813 -3.3043765 -3.3043707 -3.2771676 -3.2771620 -3.2564645 -3.2564644 -1.5128627 -1.5127358 -1.5106636 -1.5096294 -1.5071447 -1.5062629 -1.5053206 -1.5051141 -1.5036296 -1.5035874 -1.5029461 -1.5027189 -1.5027124 -1.5019897 -1.5015516 -1.5012893 -1.4992536 -1.4981347 -1.4972475 -1.4962636 -0.2480194 -0.0672548 -0.0383796 -0.0102080 0.2484722 0.3047503 0.3459989 0.3659606 0.3987166 0.4433384 0.4570746 0.4807290 0.4919760 0.5016183 0.5048976 0.5082145 0.5202607 0.5522373 0.6346184 0.6826536 0.7025563 0.7084234 0.7186988 0.8840593 0.9046512 0.9491590 0.9511660 1.0901311 1.1135898 1.1367525 1.1971198 1.2191740 1.2822834 1.3774481 1.4340651 1.4516231 1.4692323 1.4961547 1.5048058 1.5446239 1.5595828 1.5748600 1.6140773 1.6775475 1.7027299 1.7497451 1.7937224 1.8088816 1.8318924 1.8491300 1.8655565 1.8842988 1.9879854 1.9935152 1.9972899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26707 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141613 -6.5141438 -6.5141299 -6.5119871 -6.5119829 -6.5116688 -6.5116681 -6.5045586 -6.5045554 -6.5045486 -6.5044807 -5.7618849 -5.7618812 -3.3043786 -3.3043728 -3.2771674 -3.2771618 -3.2564643 -3.2564642 -1.5128536 -1.5127283 -1.5106667 -1.5096353 -1.5071486 -1.5062679 -1.5053056 -1.5050993 -1.5036339 -1.5035913 -1.5029509 -1.5027243 -1.5027109 -1.5019899 -1.5015451 -1.5012829 -1.4992517 -1.4981350 -1.4972455 -1.4962635 -0.2477125 -0.0670574 -0.0381253 -0.0099789 0.2487877 0.3047805 0.3459807 0.3655135 0.3986961 0.4432905 0.4568709 0.4808411 0.4919032 0.5013157 0.5048774 0.5081693 0.5201877 0.5522273 0.6346427 0.6823868 0.7025743 0.7081160 0.7181859 0.8835523 0.9044641 0.9490357 0.9507953 1.0903259 1.1133476 1.1359728 1.1969115 1.2190821 1.2824086 1.3776038 1.4342794 1.4517068 1.4686769 1.4964514 1.5050295 1.5444790 1.5598170 1.5743309 1.6151989 1.6770378 1.7019865 1.7492360 1.7937280 1.8098059 1.8329331 1.8485819 1.8662303 1.8836615 1.9884373 1.9929924 1.9967470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26762 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141615 -6.5141441 -6.5141302 -6.5119871 -6.5119829 -6.5116688 -6.5116681 -6.5045585 -6.5045553 -6.5045485 -6.5044808 -5.7618847 -5.7618811 -3.3043807 -3.3043749 -3.2771672 -3.2771616 -3.2564642 -3.2564640 -1.5128446 -1.5127208 -1.5106698 -1.5096412 -1.5071525 -1.5062729 -1.5052906 -1.5050845 -1.5036383 -1.5035952 -1.5029557 -1.5027296 -1.5027094 -1.5019900 -1.5015386 -1.5012765 -1.4992498 -1.4981352 -1.4972435 -1.4962635 -0.2474049 -0.0668601 -0.0378706 -0.0097495 0.2491036 0.3048059 0.3459619 0.3650724 0.3986746 0.4432390 0.4566670 0.4809533 0.4918302 0.5010142 0.5048566 0.5081237 0.5201149 0.5522173 0.6346676 0.6821224 0.7025925 0.7078115 0.7176756 0.8830437 0.9042753 0.9489102 0.9504259 1.0905211 1.1131085 1.1351936 1.1967065 1.2189935 1.2825346 1.3777585 1.4344942 1.4517825 1.4681273 1.4967480 1.5052530 1.5443307 1.5600514 1.5738034 1.6163257 1.6765218 1.7012426 1.7487286 1.7937123 1.8107343 1.8339740 1.8480346 1.8669254 1.8830256 1.9888689 1.9924697 1.9962039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26817 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141795 -6.5141617 -6.5141444 -6.5141305 -6.5119870 -6.5119829 -6.5116687 -6.5116681 -6.5045584 -6.5045552 -6.5045485 -6.5044808 -5.7618846 -5.7618810 -3.3043828 -3.3043770 -3.2771670 -3.2771614 -3.2564640 -3.2564638 -1.5128355 -1.5127133 -1.5106729 -1.5096471 -1.5071564 -1.5062778 -1.5052756 -1.5050697 -1.5036426 -1.5035991 -1.5029604 -1.5027350 -1.5027080 -1.5019902 -1.5015320 -1.5012701 -1.4992479 -1.4981355 -1.4972415 -1.4962634 -0.2470968 -0.0666629 -0.0376155 -0.0095199 0.2494200 0.3048265 0.3459427 0.3646373 0.3986520 0.4431837 0.4564630 0.4810655 0.4917571 0.5007137 0.5048353 0.5080778 0.5200423 0.5522072 0.6346929 0.6818602 0.7026108 0.7075098 0.7171678 0.8825335 0.9040847 0.9487823 0.9500577 1.0907167 1.1128723 1.1344147 1.1965048 1.2189080 1.2826612 1.3779122 1.4347094 1.4518492 1.4675846 1.4970446 1.5054763 1.5441790 1.5602860 1.5732775 1.6174574 1.6759996 1.7004983 1.7482227 1.7936760 1.8116666 1.8350148 1.8474884 1.8676412 1.8823912 1.9892799 1.9919473 1.9956607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26872 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141798 -6.5141619 -6.5141446 -6.5141308 -6.5119870 -6.5119829 -6.5116687 -6.5116680 -6.5045584 -6.5045551 -6.5045484 -6.5044809 -5.7618845 -5.7618808 -3.3043849 -3.3043791 -3.2771668 -3.2771612 -3.2564638 -3.2564636 -1.5128265 -1.5127058 -1.5106759 -1.5096530 -1.5071603 -1.5062828 -1.5052606 -1.5050550 -1.5036469 -1.5036030 -1.5029651 -1.5027403 -1.5027065 -1.5019904 -1.5015255 -1.5012637 -1.4992459 -1.4981358 -1.4972395 -1.4962634 -0.2467882 -0.0664657 -0.0373600 -0.0092900 0.2497369 0.3048421 0.3459229 0.3642084 0.3986284 0.4431248 0.4562589 0.4811777 0.4916838 0.5004143 0.5048135 0.5080316 0.5199699 0.5521971 0.6347186 0.6816003 0.7026292 0.7072110 0.7166627 0.8820217 0.9038924 0.9486522 0.9496906 1.0909127 1.1126391 1.1336363 1.1963064 1.2188257 1.2827886 1.3780648 1.4349250 1.4519057 1.4670502 1.4973410 1.5056993 1.5440241 1.5605209 1.5727532 1.6185938 1.6754716 1.6997536 1.7477185 1.7936198 1.8126023 1.8360554 1.8469431 1.8683771 1.8817583 1.9896705 1.9914252 1.9951174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26927 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141800 -6.5141621 -6.5141449 -6.5141311 -6.5119870 -6.5119829 -6.5116687 -6.5116680 -6.5045583 -6.5045550 -6.5045483 -6.5044809 -5.7618844 -5.7618807 -3.3043870 -3.3043812 -3.2771667 -3.2771610 -3.2564636 -3.2564635 -1.5128175 -1.5126984 -1.5106789 -1.5096588 -1.5071642 -1.5062877 -1.5052457 -1.5050402 -1.5036512 -1.5036068 -1.5029698 -1.5027457 -1.5027050 -1.5019905 -1.5015189 -1.5012573 -1.4992440 -1.4981361 -1.4972375 -1.4962633 -0.2464789 -0.0662687 -0.0371042 -0.0090597 0.2500542 0.3048525 0.3459026 0.3637858 0.3986038 0.4430621 0.4560547 0.4812899 0.4916103 0.5001163 0.5047911 0.5079850 0.5198976 0.5521869 0.6347449 0.6813426 0.7026477 0.7069150 0.7161601 0.8815083 0.9036984 0.9485197 0.9493248 1.0911091 1.1124090 1.1328583 1.1961113 1.2187466 1.2829166 1.3782164 1.4351411 1.4519507 1.4665254 1.4976373 1.5059221 1.5438663 1.5607561 1.5722305 1.6197346 1.6749379 1.6990086 1.7472159 1.7935442 1.8135411 1.8370958 1.8463987 1.8691324 1.8811273 1.9900406 1.9909034 1.9945741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26982 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141802 -6.5141623 -6.5141452 -6.5141313 -6.5119870 -6.5119829 -6.5116686 -6.5116679 -6.5045582 -6.5045549 -6.5045482 -6.5044810 -5.7618843 -5.7618806 -3.3043891 -3.3043833 -3.2771665 -3.2771608 -3.2564635 -3.2564633 -1.5128085 -1.5126910 -1.5106820 -1.5096647 -1.5071681 -1.5062927 -1.5052308 -1.5050255 -1.5036556 -1.5036107 -1.5029745 -1.5027510 -1.5027035 -1.5019907 -1.5015123 -1.5012508 -1.4992421 -1.4981364 -1.4972355 -1.4962632 -0.2461691 -0.0660717 -0.0368479 -0.0088293 0.2503720 0.3048578 0.3458818 0.3633696 0.3985781 0.4429955 0.4558503 0.4814020 0.4915367 0.4998196 0.5047682 0.5079380 0.5198255 0.5521767 0.6347715 0.6810872 0.7026662 0.7066218 0.7156602 0.8809934 0.9035026 0.9483849 0.9489600 1.0913058 1.1121818 1.1320808 1.1959195 1.2186707 1.2830453 1.3783668 1.4353577 1.4519828 1.4660118 1.4979336 1.5061446 1.5437055 1.5609915 1.5717096 1.6208796 1.6743987 1.6982634 1.7467150 1.7934499 1.8144826 1.8381358 1.8458553 1.8699064 1.8804981 1.9903820 1.9903902 1.9940306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27037 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141804 -6.5141625 -6.5141455 -6.5141316 -6.5119869 -6.5119828 -6.5116686 -6.5116679 -6.5045581 -6.5045548 -6.5045482 -6.5044810 -5.7618841 -5.7618805 -3.3043912 -3.3043854 -3.2771663 -3.2771606 -3.2564633 -3.2564631 -1.5127996 -1.5126837 -1.5106849 -1.5096705 -1.5071720 -1.5062977 -1.5052159 -1.5050108 -1.5036599 -1.5036145 -1.5029792 -1.5027564 -1.5027020 -1.5019909 -1.5015057 -1.5012444 -1.4992401 -1.4981367 -1.4972335 -1.4962632 -0.2458587 -0.0658748 -0.0365913 -0.0085985 0.2506902 0.3048577 0.3458605 0.3629600 0.3985513 0.4429251 0.4556459 0.4815140 0.4914629 0.4995244 0.5047448 0.5078908 0.5197535 0.5521664 0.6347986 0.6808340 0.7026849 0.7063315 0.7151629 0.8804771 0.9033051 0.9482477 0.9485964 1.0915030 1.1119577 1.1313037 1.1957311 1.2185980 1.2831747 1.3785162 1.4355747 1.4520001 1.4655111 1.4982296 1.5063667 1.5435421 1.5612272 1.5711904 1.6220284 1.6738543 1.6975180 1.7462159 1.7933375 1.8154263 1.8391753 1.8453129 1.8706987 1.8798710 1.9898611 1.9907194 1.9934872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1963.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27093 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141806 -6.5141627 -6.5141458 -6.5141319 -6.5119869 -6.5119828 -6.5116686 -6.5116679 -6.5045580 -6.5045547 -6.5045481 -6.5044811 -5.7618840 -5.7618804 -3.3043933 -3.3043875 -3.2771661 -3.2771604 -3.2564631 -3.2564629 -1.5127906 -1.5126763 -1.5106879 -1.5096763 -1.5071759 -1.5063026 -1.5052010 -1.5049961 -1.5036642 -1.5036182 -1.5029839 -1.5027618 -1.5027005 -1.5019910 -1.5014991 -1.5012380 -1.4992382 -1.4981370 -1.4972315 -1.4962631 -0.2455478 -0.0656781 -0.0363344 -0.0083674 0.2510088 0.3048521 0.3458387 0.3625571 0.3985234 0.4428508 0.4554413 0.4816258 0.4913890 0.4992309 0.5047208 0.5078432 0.5196817 0.5521561 0.6348261 0.6805830 0.7027037 0.7060441 0.7146682 0.8799593 0.9031059 0.9481083 0.9482339 1.0917006 1.1117365 1.1305270 1.1955460 1.2185284 1.2833048 1.3786644 1.4357921 1.4520009 1.4650253 1.4985256 1.5065886 1.5433760 1.5614631 1.5706731 1.6231809 1.6733049 1.6967725 1.7457184 1.7932076 1.8163719 1.8402142 1.8447715 1.8715084 1.8792463 1.9893407 1.9910284 1.9929438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27148 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141808 -6.5141629 -6.5141461 -6.5141322 -6.5119869 -6.5119828 -6.5116686 -6.5116678 -6.5045579 -6.5045546 -6.5045480 -6.5044812 -5.7618839 -5.7618803 -3.3043953 -3.3043896 -3.2771659 -3.2771603 -3.2564630 -3.2564627 -1.5127817 -1.5126690 -1.5106908 -1.5096822 -1.5071798 -1.5063076 -1.5051862 -1.5049815 -1.5036685 -1.5036220 -1.5029886 -1.5027671 -1.5026991 -1.5019912 -1.5014925 -1.5012315 -1.4992363 -1.4981372 -1.4972295 -1.4962630 -0.2452363 -0.0654814 -0.0360770 -0.0081361 0.2513278 0.3048410 0.3458163 0.3621609 0.3984943 0.4427725 0.4552368 0.4817375 0.4913149 0.4989391 0.5046963 0.5077952 0.5196099 0.5521457 0.6348541 0.6803343 0.7027227 0.7057595 0.7141762 0.8794401 0.9029049 0.9478723 0.9479665 1.0918986 1.1115184 1.1297507 1.1953642 1.2184620 1.2834356 1.3788115 1.4360100 1.4519831 1.4645565 1.4988213 1.5068101 1.5432075 1.5616993 1.5701577 1.6243369 1.6727507 1.6960268 1.7452228 1.7930609 1.8173189 1.8412524 1.8442311 1.8723350 1.8786240 1.9888210 1.9913173 1.9924004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27203 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141811 -6.5141631 -6.5141464 -6.5141325 -6.5119869 -6.5119828 -6.5116685 -6.5116678 -6.5045578 -6.5045544 -6.5045480 -6.5044812 -5.7618838 -5.7618802 -3.3043974 -3.3043917 -3.2771657 -3.2771601 -3.2564628 -3.2564625 -1.5127728 -1.5126618 -1.5106937 -1.5096880 -1.5071837 -1.5063125 -1.5051714 -1.5049668 -1.5036728 -1.5036257 -1.5029932 -1.5027725 -1.5026976 -1.5019913 -1.5014859 -1.5012251 -1.4992343 -1.4981375 -1.4972275 -1.4962630 -0.2449242 -0.0652848 -0.0358193 -0.0079045 0.2516473 0.3048243 0.3457934 0.3617717 0.3984642 0.4426901 0.4550321 0.4818488 0.4912406 0.4986492 0.5046712 0.5077469 0.5195383 0.5521352 0.6348824 0.6800877 0.7027417 0.7054777 0.7136868 0.8789195 0.9027021 0.9475118 0.9478223 1.0920971 1.1113033 1.1289750 1.1951857 1.2183988 1.2835671 1.3789574 1.4362283 1.4519446 1.4641070 1.4991169 1.5070312 1.5430365 1.5619357 1.5696442 1.6254960 1.6721919 1.6952811 1.7447289 1.7928980 1.8182669 1.8422898 1.8436918 1.8731779 1.8780045 1.9883019 1.9915863 1.9918570 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27258 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141633 -6.5141467 -6.5141327 -6.5119868 -6.5119828 -6.5116685 -6.5116677 -6.5045577 -6.5045543 -6.5045479 -6.5044813 -5.7618836 -5.7618801 -3.3043995 -3.3043938 -3.2771655 -3.2771599 -3.2564626 -3.2564624 -1.5127639 -1.5126545 -1.5106966 -1.5096938 -1.5071875 -1.5063175 -1.5051566 -1.5049522 -1.5036771 -1.5036294 -1.5029978 -1.5027779 -1.5026961 -1.5019915 -1.5014792 -1.5012186 -1.4992324 -1.4981378 -1.4972255 -1.4962629 -0.2446115 -0.0650884 -0.0355612 -0.0076726 0.2519672 0.3048017 0.3457700 0.3613895 0.3984329 0.4426037 0.4548275 0.4819598 0.4911662 0.4983613 0.5046456 0.5076983 0.5194667 0.5521247 0.6349112 0.6798434 0.7027608 0.7051989 0.7132000 0.8783976 0.9024976 0.9471523 0.9476759 1.0922960 1.1110912 1.1281996 1.1950106 1.2183387 1.2836993 1.3791022 1.4364471 1.4518829 1.4636790 1.4994123 1.5072520 1.5428633 1.5621724 1.5691326 1.6266582 1.6716286 1.6945354 1.7442369 1.7927194 1.8192154 1.8431534 1.8433263 1.8740365 1.8773879 1.9877836 1.9913138 1.9918356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27313 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141815 -6.5141635 -6.5141470 -6.5141330 -6.5119868 -6.5119828 -6.5116685 -6.5116677 -6.5045576 -6.5045542 -6.5045478 -6.5044813 -5.7618835 -5.7618799 -3.3044016 -3.3043959 -3.2771653 -3.2771597 -3.2564624 -3.2564622 -1.5127550 -1.5126473 -1.5106995 -1.5096996 -1.5071914 -1.5063224 -1.5051418 -1.5049376 -1.5036814 -1.5036331 -1.5030025 -1.5027833 -1.5026946 -1.5019916 -1.5014726 -1.5012121 -1.4992304 -1.4981381 -1.4972235 -1.4962628 -0.2442983 -0.0648921 -0.0353027 -0.0074405 0.2522875 0.3047733 0.3457461 0.3610145 0.3984004 0.4425132 0.4546228 0.4820703 0.4910916 0.4980755 0.5046193 0.5076493 0.5193952 0.5521142 0.6349405 0.6796012 0.7027800 0.7049229 0.7127160 0.8778745 0.9022914 0.9467938 0.9475271 1.0924953 1.1108821 1.1274247 1.1948389 1.2182817 1.2838321 1.3792457 1.4366663 1.4517958 1.4632751 1.4997075 1.5074723 1.5426880 1.5624094 1.5686231 1.6278231 1.6710611 1.6937898 1.7437467 1.7925259 1.8201639 1.8426161 1.8443618 1.8749101 1.8767746 1.9872661 1.9907707 1.9920656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27368 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141817 -6.5141637 -6.5141472 -6.5141333 -6.5119868 -6.5119828 -6.5116684 -6.5116676 -6.5045575 -6.5045541 -6.5045477 -6.5044814 -5.7618834 -5.7618798 -3.3044037 -3.3043980 -3.2771651 -3.2771595 -3.2564623 -3.2564620 -1.5127461 -1.5126401 -1.5107023 -1.5097054 -1.5071953 -1.5063274 -1.5051271 -1.5049230 -1.5036856 -1.5036368 -1.5030071 -1.5027886 -1.5026931 -1.5019918 -1.5014659 -1.5012057 -1.4992285 -1.4981384 -1.4972215 -1.4962628 -0.2439845 -0.0646959 -0.0350438 -0.0072081 0.2526083 0.3047389 0.3457217 0.3606468 0.3983667 0.4424186 0.4544182 0.4821804 0.4910168 0.4977920 0.5045925 0.5076000 0.5193237 0.5521035 0.6349701 0.6793611 0.7027994 0.7046497 0.7122346 0.8773501 0.9020834 0.9464362 0.9473759 1.0926951 1.1106760 1.1266503 1.1946705 1.2182279 1.2839657 1.3793880 1.4368859 1.4516810 1.4628975 1.5000025 1.5076921 1.5425105 1.5626466 1.5681157 1.6289907 1.6704895 1.6930442 1.7432585 1.7923179 1.8211119 1.8420799 1.8453961 1.8757981 1.8761649 1.9867494 1.9902277 1.9922765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27423 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141819 -6.5141639 -6.5141475 -6.5141336 -6.5119868 -6.5119828 -6.5116684 -6.5116676 -6.5045574 -6.5045540 -6.5045477 -6.5044814 -5.7618833 -5.7618797 -3.3044057 -3.3044001 -3.2771649 -3.2771593 -3.2564621 -3.2564618 -1.5127373 -1.5126330 -1.5107051 -1.5097112 -1.5071991 -1.5063323 -1.5051123 -1.5049085 -1.5036899 -1.5036404 -1.5030116 -1.5027940 -1.5026916 -1.5019919 -1.5014592 -1.5011992 -1.4992265 -1.4981387 -1.4972194 -1.4962627 -0.2436702 -0.0644998 -0.0347846 -0.0069754 0.2529294 0.3046984 0.3456967 0.3602865 0.3983319 0.4423197 0.4542136 0.4822900 0.4909419 0.4975108 0.5045652 0.5075504 0.5192523 0.5520929 0.6350001 0.6791233 0.7028188 0.7043795 0.7117560 0.8768244 0.9018736 0.9460795 0.9472224 1.0928953 1.1104729 1.1258764 1.1945054 1.2181772 1.2840999 1.3795290 1.4371060 1.4515362 1.4625485 1.5002973 1.5079115 1.5423311 1.5628841 1.5676104 1.6301607 1.6699140 1.6922987 1.7427721 1.7920960 1.8220590 1.8415447 1.8464292 1.8755592 1.8767001 1.9862337 1.9896848 1.9924687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.8 (INIT = 0.1 + K-POINTS = 0.7) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 325.883410215378 Maximum CPU time: 321.810000000000