LaNiO3 0 R TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.05598 -0.09697 0.04025 0.05598 0.09697 0.04025 -0.11197 0.00000 0.04025 2.97706 2.97706 -5.95411 -5.15641 5.15641 0.00000 8.28091 8.28091 8.28091 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898236E+00 -0.990114E-01 0.719384E-01 0.379912E+00 0.425688E-02 3 3 3 1 0.943609E+00 0.623703E+00 -0.246189E-01 -0.370402E+00 0.123739E-01 2 2 2 2 0.330989E+00 -0.315835E+00 -0.431965E+00 -0.597519E+00 0.143275E+00 0 0 0 3 0.119514E+01 0.161384E+01 -0.542578E-01 -0.352838E+00 0.144203E-02 0 0 0 4 0.138592E+01 0.283935E+01 -0.356756E-01 -0.314166E+00 0.489150E-03 0 0 0 5 0.153531E+01 0.412562E+01 -0.268102E-01 -0.289652E+00 0.234481E-03 0 0 0 6 0.166536E+01 0.549988E+01 -0.213589E-01 -0.271142E+00 0.130546E-03 0 0 0 7 0.178315E+01 0.696522E+01 -0.176273E-01 -0.256193E+00 0.795347E-04 0 0 0 8 0.189211E+01 0.851981E+01 -0.149083E-01 -0.243666E+00 0.515833E-04 0 0 0 9 0.199420E+01 0.101606E+02 -0.128419E-01 -0.232915E+00 0.350606E-04 0 0 0 10 0.209071E+01 0.118843E+02 -0.112222E-01 -0.223527E+00 0.247257E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.163253E+00 0.281450E+00 0.243549E+00 -0.986938E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.77529 9.68047 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22835 8.75221 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16390 0.00000 0.94737 LO COEFFICIENT: l,A,B,C 2 0.96042 0.73591 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 = 57 :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.898200E+00 -0.988331E-01 0.719460E-01 0.379914E+00 0.425676E-02 3 3 3 1 0.943607E+00 0.623519E+00 -0.246450E-01 -0.370416E+00 0.123681E-01 2 2 2 2 0.330677E+00 -0.316219E+00 -0.432084E+00 -0.597466E+00 0.143350E+00 0 0 0 3 0.119512E+01 0.161370E+01 -0.542606E-01 -0.352843E+00 0.144221E-02 0 0 0 4 0.138590E+01 0.283923E+01 -0.356765E-01 -0.314168E+00 0.489183E-03 0 0 0 5 0.153530E+01 0.412552E+01 -0.268107E-01 -0.289653E+00 0.234492E-03 0 0 0 6 0.166535E+01 0.549979E+01 -0.213592E-01 -0.271143E+00 0.130550E-03 0 0 0 7 0.178315E+01 0.696513E+01 -0.176275E-01 -0.256194E+00 0.795367E-04 0 0 0 8 0.189211E+01 0.851973E+01 -0.149084E-01 -0.243667E+00 0.515843E-04 0 0 0 9 0.199420E+01 0.101605E+02 -0.128420E-01 -0.232915E+00 0.350612E-04 0 0 0 10 0.209071E+01 0.118842E+02 -0.112222E-01 -0.223527E+00 0.247260E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.162814E+00 0.282177E+00 0.243803E+00 -0.986603E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.77534 9.67968 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22863 8.75369 0.00000 LO COEFFICIENT: l,A,B,C 1 0.16348 0.00000 0.94749 LO COEFFICIENT: l,A,B,C 2 0.96049 0.73507 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 2 = 57 :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.176380E+00 -0.249442E+00 -0.327376E+00 -0.466302E+00 0.175833E+00 4 4 4 1 -0.218710E+00 0.317594E+00 0.256222E+00 0.377421E+00 0.108089E+00 3 3 3 2 0.473821E+00 -0.457983E-03 -0.130853E+00 -0.345832E+00 0.268293E-01 2 2 2 3 0.447393E+00 0.239796E+00 -0.341605E+00 -0.549513E+00 0.306893E+00 0 0 0 4 0.780142E+00 0.103492E+01 -0.493145E-01 -0.275522E+00 0.303714E-02 0 0 0 5 0.881414E+00 0.159497E+01 -0.345046E-01 -0.248395E+00 0.119510E-02 0 0 0 6 0.963657E+00 0.217642E+01 -0.267324E-01 -0.230456E+00 0.616234E-03 0 0 0 7 0.103608E+01 0.278936E+01 -0.217450E-01 -0.216728E+00 0.360702E-03 0 0 0 8 0.110207E+01 0.343579E+01 -0.182340E-01 -0.205551E+00 0.228409E-03 0 0 0 9 0.116337E+01 0.411568E+01 -0.156205E-01 -0.196123E+00 0.152863E-03 0 0 0 10 0.122098E+01 0.482834E+01 -0.135995E-01 -0.187984E+00 0.106670E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.408347E+00 -0.591902E+00 0.643997E+00 0.319095E+00 0 5 0 1 -0.405656E-01 0.531585E+00 0.973242E+00 0.755111E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97542 0.52552 0.00000 LO COEFFICIENT: l,A,B,C 0 0.75747 0.00000 0.32718 LO COEFFICIENT: l,A,B,C 1 0.96280 0.82185 0.00000 LO COEFFICIENT: l,A,B,C 1 0.22603 0.00000 -1.21863 LO COEFFICIENT: l,A,B,C 2 0.86010 3.11443 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 3 = 113 :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.312061E+00 0.455279E+00 0.332918E+00 0.492436E+00 0.892545E-01 1 1 1 1 0.417247E+00 -0.307328E+00 -0.323901E+00 -0.493032E+00 0.942855E-01 0 0 0 2 0.100245E+01 0.872437E+00 -0.720028E-01 -0.367162E+00 0.323428E-02 0 0 0 3 0.118975E+01 0.180317E+01 -0.454039E-01 -0.325365E+00 0.101077E-02 0 0 0 4 0.133536E+01 0.281426E+01 -0.331704E-01 -0.298476E+00 0.454214E-03 0 0 0 5 0.146185E+01 0.392082E+01 -0.258718E-01 -0.278173E+00 0.240425E-03 0 0 0 6 0.157626E+01 0.512090E+01 -0.209963E-01 -0.261832E+00 0.140613E-03 0 0 0 7 0.168190E+01 0.641001E+01 -0.175160E-01 -0.248203E+00 0.881596E-04 0 0 0 8 0.178072E+01 0.778346E+01 -0.149168E-01 -0.236565E+00 0.582334E-04 0 0 0 9 0.187398E+01 0.923697E+01 -0.129098E-01 -0.226457E+00 0.400761E-04 0 0 0 10 0.196257E+01 0.107667E+02 -0.113195E-01 -0.217558E+00 0.285137E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.163156E-01 0.826695E+00 0.955489E+00 0.880889E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96295 0.90262 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04979 0.00000 0.95232 LO COEFFICIENT: l,A,B,C 1 0.92990 1.19789 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 4 = 343 CPTIME ATPAR = 0.6 R-MT= 1.7300000 1.7300000 2.4700000 1.8100000 FRACTIONAL VOLUME WITHIN MT= 0.0284356 0.0284356 0.0827591 0.0325657 ONE/UNIT CELL VOLUME= 0.131110073E-02 LATTICE CONSTANTS ARE: 10.31283 10.31283 24.84273 alloc Warp 1.3 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.04110 K= -1 0 0 IND= 6 1. WAVE= -1 0 0 TAUP= 1.00000 WARPING= 0.00001 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.00001 3. WAVE= 0 -1 0 TAUP= 1.00000 WARPING= 0.00001 4. WAVE= 1 0 0 TAUP= 1.00000 WARPING= 0.00001 5. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.00001 6. WAVE= 0 1 0 TAUP= 1.00000 WARPING= 0.00001 K= -1 -1 -1 IND= 2 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00001 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00001 K= -1 -1 0 IND= 6 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.01323 2. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= -0.01323 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= -0.01323 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.01323 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= -0.01323 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= -0.01323 K= -1 0 1 IND= 6 1. WAVE= -1 0 1 TAUP= 1.00000 WARPING= -0.02280 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= -0.02280 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.02280 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= -0.02280 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= -0.02280 6. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.02280 K= -2 -1 -1 IND= 6 1. WAVE= -2 -1 -1 TAUP= 1.00000 WARPING= -0.02130 2. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.02130 3. WAVE= -1 -2 -1 TAUP= 1.00000 WARPING= -0.02130 4. WAVE= 2 1 1 TAUP= 1.00000 WARPING= -0.02130 5. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.02130 6. WAVE= 1 2 1 TAUP= 1.00000 WARPING= -0.02130 K= -1 -1 1 IND= 6 1. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00000 2. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= 0.00000 3. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00000 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00000 5. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= 0.00000 6. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00000 K= -2 -1 0 IND= 6 1. WAVE= -2 -1 0 TAUP= 1.00000 WARPING= 0.01254 2. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.01254 3. WAVE= 0 -2 -1 TAUP= 1.00000 WARPING= 0.01254 4. WAVE= 2 1 0 TAUP= 1.00000 WARPING= 0.01254 5. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.01254 6. WAVE= 0 2 1 TAUP= 1.00000 WARPING= 0.01254 Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 958 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 958 6 allocate phsc 0.0 MB dimensions 958 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5861.453 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6280.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3084.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 2592.683 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.05000 1 MATRIX SIZE 958 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.1560076 -4.1560076 -4.1552466 -4.1552466 -4.1549684 -4.1542464 -1.6229920 -1.6073541 -0.7127980 -0.6409209 -0.6409209 -0.6277197 -0.6277197 -0.6273093 -0.4539974 -0.4334397 -0.4334397 -0.4134965 -0.4052168 -0.4052168 0.1165159 0.2243808 0.2243808 0.3153432 0.3153432 0.3168311 0.3168311 0.3181815 0.3274803 0.4196755 0.4211881 0.4211881 0.4774161 0.4788763 0.4788763 0.4927791 0.4927791 0.5536666 0.5602025 0.5602025 0.5710339 0.5710339 0.5792171 0.5871606 0.5945017 0.5945017 0.8043643 0.8043643 0.9045621 0.9045621 0.9562941 0.9562941 0.9584869 0.9667150 0.9739256 0.9798835 0.9816607 0.9816607 0.9845842 0.9884614 0.9928871 0.9928871 1.0047818 1.0047818 1.0356095 1.0481466 1.0481466 1.1066072 1.1113231 1.1113231 1.1308436 1.2357135 1.2357135 1.3847126 1.5415396 1.7010295 1.7010295 1.7096617 1.7290781 1.7902112 1.7902112 1.8166012 1.8733685 1.9233342 1.9233342 2.0363473 2.0363473 2.0489304 2.0582733 2.0582733 2.0885795 2.2773156 2.2773156 2.3489619 2.3799147 2.3889104 2.3928570 2.3928570 2.4699056 2.4699056 2.6099897 2.6099897 2.6297348 2.6635526 2.7856968 2.7856968 2.8618559 2.8664513 2.8759935 2.8759935 2.9219610 2.9219610 2.9672048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 949 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 949 6 allocate phsc 0.0 MB dimensions 949 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5697.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2921.950 Mflops Seclr4(Backtransform (CPU)) : 0.010 2566.713 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.15000 2 MATRIX SIZE 949 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559753 -4.1559621 -4.1552147 -4.1551929 -4.1548585 -4.1541191 -1.6224067 -1.6077933 -0.7150277 -0.6513416 -0.6389504 -0.6343621 -0.6266486 -0.6249334 -0.4479195 -0.4343697 -0.4242733 -0.4102765 -0.4023353 -0.3998841 0.1240533 0.2257162 0.2278304 0.3052865 0.3070347 0.3121933 0.3156398 0.3186266 0.3228903 0.4085794 0.4096673 0.4207732 0.4759560 0.4774453 0.4838061 0.4938724 0.4985665 0.5458899 0.5553198 0.5585696 0.5649116 0.5769737 0.5807944 0.5833928 0.5949353 0.5967919 0.7903794 0.8002117 0.9105286 0.9123119 0.9553628 0.9561521 0.9587397 0.9672350 0.9725258 0.9791561 0.9794269 0.9838316 0.9839445 0.9857252 0.9908072 0.9944575 1.0037459 1.0107087 1.0463187 1.0624789 1.0627031 1.1139823 1.1211544 1.1255770 1.1460183 1.2280987 1.2367586 1.3966750 1.5483300 1.6619419 1.7151259 1.7184878 1.7240997 1.7888299 1.7991184 1.8242155 1.8728600 1.9117927 1.9238183 2.0032609 2.0287513 2.0291817 2.0527882 2.0643501 2.1079770 2.2392990 2.2650119 2.3678777 2.3732317 2.4050977 2.4176589 2.4245552 2.4641781 2.4667358 2.5912925 2.5983990 2.6541695 2.6573084 2.7308870 2.7592986 2.7816740 2.8341316 2.8653889 2.9170185 2.9382920 2.9383121 2.9467859 2.9616236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 949 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 949 6 allocate phsc 0.0 MB dimensions 949 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5697.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2921.950 Mflops Seclr4(Backtransform (CPU)) : 0.020 1283.356 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.25000 3 MATRIX SIZE 949 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559636 -4.1558968 -4.1551975 -4.1551061 -4.1548458 -4.1541329 -1.6210245 -1.6088688 -0.7190745 -0.6698683 -0.6402558 -0.6382170 -0.6252496 -0.6249666 -0.4386910 -0.4326552 -0.4057450 -0.4055307 -0.3970952 -0.3872566 0.1410491 0.2306167 0.2343597 0.2786397 0.2934911 0.3015041 0.3124968 0.3165911 0.3195153 0.3863597 0.3877202 0.4127121 0.4710309 0.4777247 0.4921031 0.5020543 0.5063108 0.5280905 0.5457898 0.5540382 0.5578485 0.5703799 0.5776834 0.5791136 0.6054770 0.6134612 0.7658269 0.7836855 0.9242820 0.9258880 0.9535966 0.9551232 0.9589231 0.9665428 0.9713700 0.9748402 0.9759005 0.9807222 0.9827030 0.9834014 0.9912762 0.9959880 1.0097733 1.0226907 1.0700448 1.0866276 1.0879566 1.1237449 1.1437356 1.1485175 1.1900212 1.2181316 1.2329483 1.4250548 1.5582340 1.6034049 1.7100846 1.7280379 1.7393967 1.7941327 1.8096782 1.8437916 1.8690018 1.8901163 1.9167940 1.9419810 2.0073230 2.0149942 2.0571503 2.0765523 2.1343158 2.1747809 2.2187774 2.3459307 2.3974136 2.4171570 2.4272820 2.4343099 2.4796897 2.5003763 2.5570787 2.5918144 2.6473660 2.6624534 2.6980573 2.7229722 2.7252589 2.7757818 2.8468607 2.8577864 2.8899563 2.9420184 2.9692472 2.9775630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 941 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 941 6 allocate phsc 0.0 MB dimensions 941 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5554.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5951.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2923.641 Mflops Seclr4(Backtransform (CPU)) : 0.020 1250.742 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.35000 4 MATRIX SIZE 941 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558881 -4.1557869 -4.1551463 -4.1550422 -4.1548181 -4.1541081 -1.6190265 -1.6105158 -0.7215451 -0.6892201 -0.6455915 -0.6385238 -0.6268897 -0.6234242 -0.4292172 -0.4283584 -0.4010670 -0.3920193 -0.3843765 -0.3738156 0.1629930 0.2392848 0.2436763 0.2474818 0.2824515 0.2897437 0.2983192 0.3179043 0.3218477 0.3625459 0.3649194 0.3896010 0.4672362 0.4780917 0.5018829 0.5095040 0.5156930 0.5176844 0.5349346 0.5461058 0.5506267 0.5571224 0.5703764 0.5729199 0.6261645 0.6407180 0.7357025 0.7592342 0.9373197 0.9380588 0.9522587 0.9543365 0.9598572 0.9663829 0.9701724 0.9703937 0.9734553 0.9765513 0.9801569 0.9810323 0.9925026 0.9962245 1.0276632 1.0430990 1.0956030 1.1031038 1.1133982 1.1348850 1.1704515 1.1715167 1.2088502 1.2262473 1.2548358 1.4652696 1.5236111 1.5751488 1.6996316 1.7333241 1.7640841 1.8049357 1.8093930 1.8562961 1.8626764 1.8834742 1.8888405 1.9271310 1.9905529 2.0038782 2.0607195 2.0892260 2.1020280 2.1431239 2.1828697 2.3160669 2.3631640 2.3730463 2.4205982 2.4354854 2.5049287 2.5344172 2.5557572 2.5855937 2.6218975 2.6324280 2.6907671 2.7102430 2.7618819 2.7665367 2.7976716 2.8402257 2.8776648 2.9228539 2.9987768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6789.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 1243.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.45000 5 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558592 -4.1557636 -4.1551070 -4.1549925 -4.1547592 -4.1540491 -1.6166600 -1.6126216 -0.7198234 -0.7054865 -0.6496310 -0.6389642 -0.6282292 -0.6221129 -0.4244988 -0.4221942 -0.3979571 -0.3880667 -0.3688394 -0.3646395 0.1836678 0.2193570 0.2504083 0.2552069 0.2698078 0.2822017 0.2956341 0.3193433 0.3269830 0.3428822 0.3471929 0.3570459 0.4648929 0.4793955 0.5091846 0.5117680 0.5171989 0.5208693 0.5366727 0.5399875 0.5429469 0.5468876 0.5624606 0.5644435 0.6533789 0.6724144 0.7026967 0.7297695 0.9443917 0.9454355 0.9508949 0.9528718 0.9614027 0.9654271 0.9677405 0.9685557 0.9728211 0.9742962 0.9780368 0.9789516 0.9937104 0.9962391 1.0534011 1.0690225 1.0956717 1.1051187 1.1344130 1.1450584 1.1843576 1.1933756 1.2142897 1.2192932 1.3251215 1.4514342 1.5093109 1.5643248 1.6972594 1.7459581 1.7682672 1.7941668 1.8002915 1.8160849 1.8763822 1.9098250 1.9184066 1.9375615 1.9847359 1.9979753 2.0346365 2.0570390 2.0854282 2.0950030 2.2256600 2.2843462 2.3107388 2.3210430 2.4242858 2.4461105 2.4837982 2.5241247 2.5299657 2.5750559 2.6301299 2.6361679 2.6614040 2.7255119 2.7593022 2.7884266 2.8689789 2.8847476 2.8966439 2.9333709 2.9777271 2.9794060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.55000 6 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558793 -4.1557856 -4.1551435 -4.1550525 -4.1547809 -4.1540668 -1.6150181 -1.6141931 -0.7166456 -0.7125620 -0.6518315 -0.6387438 -0.6284681 -0.6206106 -0.4248917 -0.4199027 -0.3965893 -0.3868152 -0.3639528 -0.3627758 0.1974600 0.2025553 0.2558515 0.2640151 0.2652157 0.2698338 0.3062465 0.3196426 0.3307620 0.3345844 0.3376470 0.3452219 0.4624818 0.4816872 0.5078263 0.5137860 0.5195158 0.5241015 0.5323390 0.5366804 0.5450624 0.5471632 0.5589024 0.5608781 0.6692926 0.6842311 0.6972739 0.7062733 0.9452760 0.9475096 0.9515467 0.9517597 0.9622666 0.9641900 0.9677767 0.9681255 0.9725626 0.9739819 0.9772796 0.9780264 0.9946310 0.9955788 1.0715822 1.0719453 1.0930380 1.1001261 1.1429141 1.1464234 1.1869369 1.1962851 1.2190555 1.2193690 1.3775803 1.3990546 1.5346125 1.5474380 1.7084864 1.7384574 1.7673762 1.7773330 1.7895952 1.8222342 1.8898224 1.9003175 1.9518841 1.9555747 1.9776497 2.0077106 2.0102163 2.0270563 2.0712054 2.0933568 2.2552147 2.2607616 2.2987152 2.3039012 2.4273543 2.4424013 2.4918513 2.5020852 2.5465557 2.5594884 2.6074882 2.6355343 2.6647279 2.7047886 2.8211562 2.8395989 2.8435455 2.8741444 2.9353000 2.9378373 2.9620045 2.9785288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1237.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.65000 7 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558278 -4.1557939 -4.1550781 -4.1550328 -4.1547672 -4.1540500 -1.6174836 -1.6118752 -0.7220266 -0.6996333 -0.6519724 -0.6374844 -0.6277237 -0.6187775 -0.4308127 -0.4225593 -0.3969041 -0.3887469 -0.3734735 -0.3669280 0.1777106 0.2254256 0.2439398 0.2524824 0.2806526 0.2831560 0.2879370 0.3216925 0.3258510 0.3481214 0.3492643 0.3721623 0.4617473 0.4830981 0.5029668 0.5113886 0.5221606 0.5253003 0.5311011 0.5323740 0.5503427 0.5526302 0.5647077 0.5687247 0.6381151 0.6664974 0.7162263 0.7384333 0.9410275 0.9443047 0.9524370 0.9536209 0.9592414 0.9663908 0.9680616 0.9692113 0.9723994 0.9765254 0.9783659 0.9793094 0.9946898 0.9950068 1.0441461 1.0585281 1.1039550 1.1050502 1.1268644 1.1456691 1.1765282 1.1800923 1.2148648 1.2245502 1.3056493 1.4737495 1.4930224 1.5696275 1.7191167 1.7208579 1.7646385 1.7759114 1.8194868 1.8357387 1.8613341 1.8863791 1.9340196 1.9346742 1.9908313 2.0014007 2.0400916 2.0636491 2.0905677 2.0980037 2.2052414 2.2796920 2.3450883 2.3491376 2.4141319 2.4476044 2.4991160 2.5356774 2.5557440 2.5721082 2.5948992 2.6532544 2.6719752 2.7313087 2.7706033 2.7710333 2.8261483 2.8656665 2.9008242 2.9169795 2.9689229 2.9767226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 938 6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 938 6 allocate phsc 0.0 MB dimensions 938 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5894.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2974.031 Mflops Seclr4(Backtransform (CPU)) : 0.020 1253.778 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.75000 8 MATRIX SIZE 938 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559012 -4.1557970 -4.1551438 -4.1550534 -4.1548063 -4.1540751 -1.6197575 -1.6099094 -0.7221283 -0.6821565 -0.6502115 -0.6352767 -0.6268728 -0.6172244 -0.4398818 -0.4277203 -0.3997695 -0.3941402 -0.3907524 -0.3782381 0.1553668 0.2342669 0.2413929 0.2541113 0.2863266 0.2978731 0.2985759 0.3182139 0.3218878 0.3684655 0.3711593 0.4023809 0.4643811 0.4827767 0.4955002 0.5102612 0.5133494 0.5197321 0.5404906 0.5434982 0.5579302 0.5641436 0.5730531 0.5764679 0.6108466 0.6371677 0.7475097 0.7675883 0.9325510 0.9341412 0.9544412 0.9546144 0.9577039 0.9667843 0.9713698 0.9713743 0.9731495 0.9795631 0.9807490 0.9822819 0.9931531 0.9950409 1.0212819 1.0341602 1.0941528 1.0972649 1.1011730 1.1347707 1.1517658 1.1638236 1.2129270 1.2262164 1.2415108 1.4496647 1.5434649 1.5740869 1.7180372 1.7195485 1.7555220 1.7850296 1.8203393 1.8457419 1.8595074 1.8905123 1.9057938 1.9270004 1.9976430 2.0203969 2.0618066 2.0712488 2.1222463 2.1536087 2.1694967 2.3132994 2.3907281 2.4119806 2.4253966 2.4320160 2.5134721 2.5401866 2.5552739 2.5828045 2.6004069 2.6793060 2.6813930 2.7273443 2.7311441 2.7852658 2.7858618 2.8329079 2.8951858 2.9211676 2.9416127 2.9585583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 942 6 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 942 6 allocate phsc 0.0 MB dimensions 942 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5970.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2932.972 Mflops Seclr4(Backtransform (CPU)) : 0.010 2528.987 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.85000 9 MATRIX SIZE 942 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559570 -4.1558464 -4.1551807 -4.1550730 -4.1548449 -4.1540940 -1.6215732 -1.6084442 -0.7186393 -0.6627757 -0.6471399 -0.6327016 -0.6268555 -0.6172797 -0.4485875 -0.4318685 -0.4133253 -0.4024123 -0.4015498 -0.3913870 0.1341594 0.2277114 0.2326710 0.2835153 0.2976464 0.3097900 0.3151200 0.3166394 0.3201606 0.3922993 0.3947190 0.4188737 0.4695654 0.4820588 0.4889805 0.4993168 0.5019163 0.5371326 0.5513881 0.5559862 0.5625427 0.5731378 0.5801180 0.5820755 0.5925950 0.6128494 0.7752600 0.7909821 0.9197570 0.9200305 0.9550888 0.9561551 0.9569829 0.9671686 0.9734212 0.9746834 0.9757910 0.9824264 0.9826522 0.9859477 0.9927812 0.9949333 1.0095551 1.0150158 1.0684973 1.0722838 1.0760732 1.1223532 1.1277284 1.1395644 1.1789687 1.2208432 1.2369531 1.4133681 1.5546210 1.6186835 1.7098960 1.7241517 1.7455304 1.7817780 1.8065355 1.8402918 1.8565197 1.9098597 1.9170085 1.9610630 2.0139733 2.0357822 2.0581534 2.0712536 2.1088333 2.1936267 2.2370979 2.3462085 2.4113993 2.4125523 2.4297908 2.4595128 2.4608651 2.4711672 2.5847074 2.5872284 2.6225248 2.6910134 2.7232372 2.7356376 2.7378202 2.7836972 2.8707262 2.8812662 2.9127362 2.9218457 2.9289374 2.9364710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 960 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 960 6 allocate phsc 0.0 MB dimensions 960 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6319.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3024.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 1324.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.95000 10 MATRIX SIZE 960 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1560231 -4.1560048 -4.1552614 -4.1552449 -4.1549641 -4.1542448 -1.6227012 -1.6075754 -0.7144384 -0.6462860 -0.6437551 -0.6305080 -0.6275809 -0.6205551 -0.4540257 -0.4330279 -0.4290948 -0.4109304 -0.4048101 -0.4012842 0.1201131 0.2243626 0.2266831 0.3064294 0.3097206 0.3161093 0.3165731 0.3196061 0.3262207 0.4121531 0.4133306 0.4226999 0.4743191 0.4801968 0.4830722 0.4910493 0.4964234 0.5519980 0.5609937 0.5611453 0.5652625 0.5701945 0.5833635 0.5857237 0.5917226 0.5975351 0.7952762 0.8044382 0.9079339 0.9079614 0.9559039 0.9562568 0.9577898 0.9668810 0.9749425 0.9764210 0.9798880 0.9817415 0.9852396 0.9864951 0.9938986 0.9942222 1.0049399 1.0064174 1.0437154 1.0519004 1.0547569 1.1095813 1.1136844 1.1187069 1.1417957 1.2299751 1.2387459 1.3905784 1.5442778 1.6715521 1.7004451 1.7253944 1.7348736 1.7832359 1.7982636 1.8207454 1.8680686 1.9210154 1.9213094 2.0220826 2.0297728 2.0390564 2.0569862 2.0724935 2.0851993 2.2511072 2.2781891 2.3682903 2.3704772 2.3967600 2.4075505 2.4099963 2.4619736 2.4649122 2.5954007 2.6078370 2.6405098 2.6558100 2.7704516 2.7913627 2.8195419 2.8415192 2.8716322 2.8882764 2.9159714 2.9346326 2.9611978 2.9659532 2.9838102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 950 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 950 6 allocate phsc 0.0 MB dimensions 950 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5715.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3008.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 1286.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.15000 11 MATRIX SIZE 950 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559744 -4.1559597 -4.1551925 -4.1551817 -4.1548439 -4.1541079 -1.6221351 -1.6079854 -0.7161760 -0.6492617 -0.6423741 -0.6383310 -0.6303095 -0.6225101 -0.4419590 -0.4299600 -0.4260377 -0.4088799 -0.4034280 -0.3950838 0.1272717 0.2244494 0.2320414 0.2947184 0.3053548 0.3139154 0.3158447 0.3183885 0.3218119 0.4056839 0.4064435 0.4218613 0.4659898 0.4786011 0.4815328 0.4959704 0.5035295 0.5433750 0.5531611 0.5538875 0.5714302 0.5751770 0.5785242 0.5802153 0.5900764 0.6025118 0.7768199 0.8044371 0.9137165 0.9159585 0.9549639 0.9555957 0.9591276 0.9665011 0.9714853 0.9798076 0.9813709 0.9827140 0.9829691 0.9882817 0.9887650 0.9914335 1.0024309 1.0124605 1.0502617 1.0716293 1.0716333 1.1165438 1.1297715 1.1333528 1.1501389 1.2190671 1.2432074 1.4025807 1.5530676 1.6752137 1.6935356 1.7029066 1.7325273 1.7774422 1.7982954 1.8432416 1.8760961 1.9079057 1.9207863 2.0035164 2.0190072 2.0290335 2.0434602 2.0556365 2.1185642 2.2032129 2.2786927 2.3590998 2.3743776 2.4188064 2.4247987 2.4393658 2.4669504 2.4798836 2.5596314 2.6100211 2.6469856 2.6715642 2.7057584 2.7353915 2.7994727 2.8234920 2.8655818 2.8784954 2.9149878 2.9353663 2.9522376 2.9650160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 942 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 942 6 allocate phsc 0.0 MB dimensions 942 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5970.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3012.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 1264.494 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.25000 12 MATRIX SIZE 942 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559534 -4.1558740 -4.1551587 -4.1551020 -4.1548075 -4.1540805 -1.6210798 -1.6087843 -0.7202226 -0.6639811 -0.6466584 -0.6367281 -0.6325157 -0.6200541 -0.4338376 -0.4279347 -0.4129597 -0.4050774 -0.3987811 -0.3846585 0.1392946 0.2262456 0.2412247 0.2732408 0.2934705 0.3048262 0.3162097 0.3174100 0.3198547 0.3885580 0.3910002 0.4198902 0.4584048 0.4747200 0.4830985 0.5015812 0.5120852 0.5348060 0.5410772 0.5519310 0.5650788 0.5718153 0.5755915 0.5779398 0.5914581 0.6183164 0.7507030 0.7981906 0.9242436 0.9277270 0.9535200 0.9548449 0.9603115 0.9665169 0.9706936 0.9768468 0.9783151 0.9806940 0.9827195 0.9857959 0.9886335 0.9932848 1.0081942 1.0213776 1.0673633 1.0916808 1.0949891 1.1268635 1.1442032 1.1552805 1.1843242 1.2067566 1.2461700 1.4251144 1.5634229 1.6279548 1.6888261 1.7074787 1.7414798 1.7702681 1.8010399 1.8654306 1.8750856 1.8935132 1.9185972 1.9591430 1.9964902 2.0245387 2.0463448 2.0618954 2.1375114 2.1419976 2.2605803 2.3365757 2.3978463 2.4155352 2.4308310 2.4679504 2.4917606 2.5128464 2.5217169 2.5967228 2.6369207 2.6653547 2.6970971 2.7255762 2.7490606 2.7853686 2.8370764 2.8449564 2.9218125 2.9225660 2.9386455 2.9610591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 939 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 939 6 allocate phsc 0.0 MB dimensions 939 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5519.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5519.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2905.039 Mflops Seclr4(Backtransform (CPU)) : 0.020 1256.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.35000 13 MATRIX SIZE 939 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559174 -4.1558048 -4.1551374 -4.1550549 -4.1547956 -4.1540723 -1.6193833 -1.6101446 -0.7237035 -0.6836390 -0.6514890 -0.6364306 -0.6310908 -0.6190174 -0.4282763 -0.4217865 -0.4051553 -0.3913252 -0.3893102 -0.3737005 0.1568892 0.2317520 0.2473062 0.2536183 0.2815149 0.2903639 0.3068805 0.3186113 0.3219060 0.3644586 0.3691601 0.4065999 0.4553876 0.4737694 0.4858240 0.5083472 0.5215517 0.5261186 0.5270795 0.5452318 0.5573909 0.5629364 0.5696855 0.5731620 0.6037786 0.6442163 0.7190483 0.7808147 0.9365728 0.9395316 0.9515978 0.9543413 0.9616197 0.9665312 0.9699273 0.9725868 0.9747260 0.9768990 0.9806282 0.9829645 0.9892070 0.9938161 1.0265229 1.0388583 1.0927733 1.1156971 1.1181671 1.1364154 1.1651766 1.1779299 1.1959923 1.2371743 1.2473988 1.4605368 1.5496946 1.5840267 1.6754642 1.7173338 1.7626121 1.7718709 1.8151211 1.8546721 1.8587861 1.8824609 1.9195194 1.9278518 1.9810504 2.0132481 2.0523318 2.0754720 2.0831921 2.1620557 2.2168258 2.3108563 2.3588809 2.3974150 2.4450025 2.4544309 2.4865745 2.5367707 2.5744037 2.5786686 2.6003691 2.6567898 2.6777769 2.7205407 2.7462640 2.7568677 2.8209676 2.8423436 2.8705510 2.9151132 2.9663223 2.9770910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.45000 14 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558648 -4.1557911 -4.1550807 -4.1549956 -4.1547193 -4.1540038 -1.6172621 -1.6119781 -0.7235526 -0.7014973 -0.6549887 -0.6399965 -0.6265725 -0.6186322 -0.4234120 -0.4171916 -0.4006675 -0.3843965 -0.3730316 -0.3656064 0.1752649 0.2218680 0.2405487 0.2630756 0.2744816 0.2855008 0.2930997 0.3207991 0.3283465 0.3414018 0.3490997 0.3813034 0.4544612 0.4762246 0.4916306 0.5079753 0.5190454 0.5209631 0.5309134 0.5416750 0.5470047 0.5574747 0.5630203 0.5675134 0.6243160 0.6746950 0.6856693 0.7557429 0.9442890 0.9467961 0.9505219 0.9537879 0.9629359 0.9666189 0.9686198 0.9689247 0.9732602 0.9740848 0.9785526 0.9801422 0.9899993 0.9941158 1.0529391 1.0637973 1.1044926 1.1248713 1.1379799 1.1480462 1.1823245 1.1932071 1.2044767 1.2310708 1.3094391 1.4815269 1.5026463 1.5740271 1.6674265 1.7295812 1.7656008 1.7934816 1.8137773 1.8251981 1.8471819 1.8770052 1.9018694 1.9426516 1.9846354 2.0066867 2.0316217 2.0639510 2.0958489 2.1320208 2.2240282 2.2870070 2.3151018 2.3349183 2.4329925 2.4584491 2.4933700 2.4976218 2.5685513 2.5911679 2.6015543 2.6286678 2.6761342 2.7199928 2.7533417 2.7860086 2.8331986 2.8782762 2.8913211 2.9346017 2.9525198 2.9783820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.55000 15 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558542 -4.1557606 -4.1550983 -4.1549979 -4.1547427 -4.1540355 -1.6149651 -1.6141464 -0.7180848 -0.7148177 -0.6570380 -0.6421091 -0.6236446 -0.6175940 -0.4226760 -0.4157019 -0.3973164 -0.3806602 -0.3647333 -0.3632611 0.1922680 0.2006362 0.2521257 0.2594958 0.2729006 0.2784468 0.3025470 0.3094625 0.3310900 0.3354879 0.3483288 0.3561459 0.4523328 0.4774017 0.4994016 0.5052033 0.5167660 0.5235576 0.5294611 0.5384142 0.5435031 0.5575733 0.5582148 0.5648088 0.6515985 0.6532455 0.7064207 0.7261184 0.9461182 0.9491183 0.9508771 0.9536033 0.9639265 0.9646400 0.9679864 0.9681407 0.9720872 0.9743462 0.9773772 0.9781816 0.9906894 0.9937305 1.0740430 1.0836424 1.0937941 1.1208428 1.1536812 1.1568939 1.1839743 1.2053763 1.2141824 1.2205912 1.3803918 1.4098985 1.5392141 1.5501110 1.6720568 1.7424111 1.7532797 1.7694004 1.8193308 1.8259071 1.8527091 1.8681597 1.9168135 1.9436680 1.9897084 2.0044045 2.0234536 2.0695639 2.0836462 2.0986712 2.2596428 2.2664251 2.2890263 2.3070487 2.4274139 2.4378129 2.4966960 2.5262001 2.5319855 2.5697266 2.5838309 2.6172936 2.6885211 2.7232808 2.7934256 2.8205867 2.8503821 2.8775115 2.9189455 2.9303746 2.9563514 2.9852096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6789.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2486.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.65000 16 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558685 -4.1557741 -4.1551360 -4.1550367 -4.1547340 -4.1540315 -1.6164586 -1.6127331 -0.7225416 -0.7067847 -0.6577929 -0.6416759 -0.6229233 -0.6152582 -0.4287053 -0.4163241 -0.3962942 -0.3812643 -0.3696135 -0.3651335 0.1828616 0.2114108 0.2474664 0.2632382 0.2675104 0.2852495 0.2898670 0.3217109 0.3269499 0.3371088 0.3471787 0.3754167 0.4482692 0.4812144 0.4972694 0.5117994 0.5183144 0.5230653 0.5264439 0.5361844 0.5498648 0.5530988 0.5583990 0.5727841 0.6237078 0.6832640 0.6943834 0.7376441 0.9435975 0.9477638 0.9518325 0.9542541 0.9609212 0.9664267 0.9674868 0.9689731 0.9717905 0.9762802 0.9774582 0.9788720 0.9907985 0.9934385 1.0560699 1.0754718 1.1088058 1.1201232 1.1446486 1.1601162 1.1781685 1.1834762 1.2132838 1.2305623 1.3394381 1.4531438 1.5122215 1.5660897 1.6826465 1.7222037 1.7504878 1.7841340 1.8062665 1.8181646 1.8514662 1.9003301 1.9272200 1.9546894 1.9770612 2.0014142 2.0128339 2.0655058 2.0874461 2.1039746 2.2215552 2.2673382 2.3253639 2.3523729 2.4101024 2.4692184 2.5013712 2.5117062 2.5630057 2.5729332 2.5813381 2.6162802 2.6802726 2.7367711 2.7723433 2.7967712 2.8408460 2.8643891 2.9028881 2.9173825 2.9779025 2.9809346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6247.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.75000 17 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558697 -4.1557624 -4.1551148 -4.1550140 -4.1547670 -4.1540566 -1.6186798 -1.6107698 -0.7245788 -0.6906693 -0.6570612 -0.6388001 -0.6237253 -0.6133786 -0.4373098 -0.4205801 -0.3978333 -0.3868378 -0.3831705 -0.3726953 0.1643160 0.2349220 0.2379567 0.2523028 0.2788508 0.2834095 0.3038217 0.3195813 0.3272481 0.3471841 0.3648442 0.4031928 0.4479222 0.4833914 0.4918801 0.5118799 0.5213583 0.5226726 0.5297332 0.5393933 0.5549858 0.5622079 0.5650262 0.5779806 0.5997854 0.6630443 0.7167246 0.7654757 0.9381125 0.9412289 0.9533595 0.9549205 0.9588442 0.9669993 0.9697007 0.9705734 0.9725931 0.9783167 0.9793006 0.9824951 0.9905224 0.9931303 1.0317492 1.0510427 1.1043368 1.1177845 1.1223777 1.1521963 1.1589639 1.1692721 1.2016588 1.2382036 1.2746664 1.4710551 1.5245192 1.5744330 1.6868535 1.7134019 1.7547791 1.7842709 1.7924430 1.8488629 1.8674128 1.8930261 1.9206102 1.9349934 1.9936674 2.0039533 2.0425671 2.0643010 2.0852002 2.1511671 2.1751558 2.2906737 2.3679560 2.4168696 2.4267286 2.4703922 2.5064388 2.5354265 2.5691051 2.5776691 2.6179469 2.6312865 2.6628284 2.7039815 2.7486306 2.7826690 2.8221909 2.8493784 2.8806820 2.8903390 2.9193427 2.9827901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6811.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5449.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.541 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.85000 18 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559069 -4.1558022 -4.1551320 -4.1550570 -4.1548176 -4.1540911 -1.6205567 -1.6092293 -0.7221907 -0.6723471 -0.6541936 -0.6344811 -0.6261308 -0.6138193 -0.4447732 -0.4260688 -0.4048609 -0.3984657 -0.3949885 -0.3830392 0.1452464 0.2298530 0.2413094 0.2623439 0.2879677 0.2987751 0.3138842 0.3183857 0.3223078 0.3720514 0.3849685 0.4187379 0.4553380 0.4825517 0.4871696 0.5034876 0.5135300 0.5329119 0.5392880 0.5534099 0.5626736 0.5680331 0.5743488 0.5811973 0.5853748 0.6339621 0.7485934 0.7870268 0.9282895 0.9299031 0.9545705 0.9555161 0.9578769 0.9670901 0.9723500 0.9730374 0.9742574 0.9810223 0.9811572 0.9871690 0.9896132 0.9934721 1.0157261 1.0259809 1.0861912 1.0899261 1.0980181 1.1355016 1.1412823 1.1525619 1.2051818 1.2118916 1.2456956 1.4342181 1.5634198 1.5917121 1.6876512 1.7234347 1.7531842 1.7640588 1.8153623 1.8468059 1.8692589 1.8991194 1.9178642 1.9414612 2.0051570 2.0130093 2.0621081 2.0702723 2.1255663 2.1286038 2.2174696 2.3227826 2.4000106 2.4337758 2.4412603 2.4689583 2.5010226 2.5158261 2.5458827 2.5736823 2.6314171 2.6724512 2.7097081 2.7223139 2.7378077 2.7484528 2.8233470 2.8585483 2.8689490 2.9104221 2.9387049 2.9608976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 950 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 950 6 allocate phsc 0.0 MB dimensions 950 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6124.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2931.197 Mflops Seclr4(Backtransform (CPU)) : 0.010 2572.125 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.95000 19 MATRIX SIZE 950 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559791 -4.1559121 -4.1551854 -4.1551226 -4.1548660 -4.1541282 -1.6218560 -1.6082165 -0.7178568 -0.6581389 -0.6469247 -0.6305332 -0.6297503 -0.6177980 -0.4486169 -0.4311719 -0.4183265 -0.4052220 -0.4021135 -0.3929935 0.1305250 0.2259501 0.2323823 0.2875688 0.3017267 0.3087562 0.3167192 0.3198598 0.3208295 0.3957605 0.4010523 0.4212699 0.4674763 0.4820882 0.4852260 0.4944878 0.5045492 0.5429913 0.5510066 0.5582887 0.5649814 0.5725290 0.5805799 0.5825740 0.5884859 0.6099018 0.7756811 0.7981352 0.9165711 0.9181748 0.9550243 0.9557931 0.9577487 0.9671546 0.9729978 0.9757057 0.9772693 0.9819820 0.9837142 0.9866477 0.9914368 0.9950921 1.0059851 1.0141369 1.0596958 1.0704313 1.0736580 1.1188441 1.1299118 1.1321420 1.1686015 1.2193341 1.2410987 1.4078722 1.5532390 1.6362104 1.6989283 1.7298197 1.7383656 1.7728723 1.8107385 1.8365501 1.8627087 1.9081221 1.9209078 1.9794731 2.0212739 2.0265824 2.0603456 2.0633702 2.1077793 2.1968997 2.2587306 2.3520311 2.3989470 2.4131853 2.4398505 2.4430814 2.4646449 2.4669188 2.5652887 2.6028953 2.6377839 2.6794357 2.7186018 2.7470624 2.7615089 2.8039763 2.8587346 2.8885578 2.9069915 2.9156001 2.9449566 2.9657305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 942 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 942 6 allocate phsc 0.0 MB dimensions 942 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5970.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3012.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 1264.494 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.15000 20 MATRIX SIZE 942 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559407 -4.1558784 -4.1551783 -4.1550905 -4.1548111 -4.1540771 -1.6210798 -1.6087843 -0.7202225 -0.6639818 -0.6466583 -0.6367270 -0.6325163 -0.6200541 -0.4338377 -0.4279341 -0.4129592 -0.4050784 -0.3987817 -0.3846579 0.1392946 0.2262460 0.2412238 0.2732315 0.2934764 0.3048375 0.3162186 0.3174080 0.3198444 0.3885471 0.3910101 0.4198796 0.4584057 0.4747477 0.4830967 0.5015137 0.5121347 0.5348070 0.5410740 0.5519412 0.5651713 0.5717448 0.5756167 0.5778168 0.5915144 0.6183277 0.7507046 0.7981876 0.9242425 0.9277280 0.9535202 0.9548444 0.9603117 0.9665168 0.9706935 0.9768476 0.9783145 0.9806942 0.9827198 0.9857953 0.9886335 0.9932848 1.0081940 1.0213777 1.0673642 1.0916798 1.0949888 1.1268657 1.1442031 1.1552802 1.1843231 1.2067563 1.2461705 1.4251152 1.5634230 1.6279468 1.6888294 1.7074965 1.7414662 1.7702705 1.8010286 1.8654521 1.8750804 1.8935097 1.9185939 1.9591400 1.9965043 2.0245276 2.0463139 2.0619306 2.1375066 2.1419941 2.2605818 2.3365802 2.3978469 2.4155294 2.4308390 2.4679465 2.4917577 2.5128474 2.5217157 2.5967258 2.6369061 2.6653700 2.6970840 2.7255870 2.7490637 2.7853668 2.8370846 2.8449455 2.9217945 2.9225784 2.9386559 2.9610587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6811.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2794.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 2513.397 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.25000 21 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558934 -4.1558524 -4.1551370 -4.1551058 -4.1547695 -4.1540539 -1.6204439 -1.6092213 -0.7250531 -0.6625730 -0.6536576 -0.6455176 -0.6321817 -0.6156433 -0.4246841 -0.4191976 -0.4140830 -0.4012520 -0.3991980 -0.3751607 0.1440268 0.2243603 0.2553094 0.2561016 0.2821872 0.3084454 0.3126163 0.3193087 0.3194590 0.3845492 0.3847655 0.4228429 0.4406514 0.4649970 0.4811362 0.5060036 0.5128710 0.5294499 0.5400459 0.5492068 0.5661368 0.5701972 0.5722632 0.5801391 0.5823471 0.6272649 0.7223940 0.8044737 0.9300789 0.9362296 0.9531137 0.9539450 0.9624274 0.9663291 0.9703224 0.9775425 0.9791808 0.9802719 0.9804876 0.9847725 0.9880064 0.9919082 1.0113473 1.0279085 1.0733882 1.0989485 1.1187698 1.1393664 1.1591777 1.1728561 1.1972714 1.2031558 1.2572651 1.4407119 1.5747451 1.6430918 1.6669418 1.6694576 1.7408989 1.7554397 1.7840663 1.8563876 1.8885629 1.9079428 1.9202232 1.9539501 2.0080240 2.0097925 2.0386202 2.0435372 2.0853799 2.1564893 2.2786145 2.3119347 2.3855032 2.4212211 2.4288610 2.4650599 2.5182898 2.5340296 2.5581189 2.6053690 2.6096768 2.6513295 2.6620323 2.7468228 2.7778677 2.7903518 2.8014130 2.8559260 2.8715574 2.8926899 2.9386584 2.9469559 2.9821373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5345.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5726.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2889.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.35000 22 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558689 -4.1557974 -4.1550901 -4.1550498 -4.1547505 -4.1540273 -1.6192106 -1.6101613 -0.7300186 -0.6772358 -0.6584417 -0.6435319 -0.6319776 -0.6131435 -0.4195959 -0.4133363 -0.4075090 -0.3932696 -0.3905057 -0.3658299 0.1540522 0.2262147 0.2359022 0.2685329 0.2732993 0.3000613 0.3086767 0.3190932 0.3212185 0.3663398 0.3714651 0.4198693 0.4347623 0.4587606 0.4783724 0.5066661 0.5140004 0.5269619 0.5325312 0.5474734 0.5576147 0.5655456 0.5697386 0.5740212 0.5892535 0.6459541 0.6891917 0.7981035 0.9385393 0.9458647 0.9512155 0.9534594 0.9647203 0.9663943 0.9699100 0.9750074 0.9760797 0.9778376 0.9800584 0.9835197 0.9858036 0.9919346 1.0291767 1.0426740 1.0905856 1.1113743 1.1442904 1.1524533 1.1703253 1.1931762 1.1986981 1.2441052 1.2644569 1.4690684 1.5756478 1.5999883 1.6472271 1.6798415 1.7413293 1.7508911 1.7855804 1.8298071 1.8805999 1.8984565 1.9267437 1.9441635 1.9765938 2.0149310 2.0367541 2.0424924 2.0693537 2.1782761 2.2617397 2.2847895 2.3321984 2.4110273 2.4289466 2.4709574 2.5227591 2.5416074 2.5628229 2.5967718 2.6314326 2.6565587 2.6841716 2.7148140 2.7399573 2.7809114 2.8179025 2.8388649 2.8684893 2.9069263 2.9140085 2.9569605 2.9806922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6724.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.45000 23 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558738 -4.1557924 -4.1550966 -4.1550165 -4.1546815 -4.1539757 -1.6175464 -1.6115493 -0.7316723 -0.6955001 -0.6609058 -0.6430528 -0.6280700 -0.6124367 -0.4163918 -0.4110656 -0.4003665 -0.3852830 -0.3762943 -0.3599813 0.1670623 0.2161109 0.2316848 0.2604365 0.2828568 0.2933483 0.3000810 0.3213033 0.3315792 0.3411598 0.3527715 0.4052585 0.4392756 0.4602708 0.4761520 0.5015372 0.5060603 0.5240205 0.5382191 0.5470397 0.5499140 0.5581361 0.5658401 0.5708254 0.5999997 0.6560945 0.6712680 0.7807027 0.9446117 0.9497633 0.9507998 0.9547155 0.9656994 0.9669408 0.9692925 0.9707868 0.9736510 0.9751022 0.9782727 0.9824163 0.9838449 0.9915939 1.0567086 1.0650520 1.1083126 1.1348136 1.1434988 1.1625947 1.1949461 1.1984549 1.2127313 1.2470951 1.3114850 1.5019958 1.5188248 1.5870493 1.6311768 1.7006665 1.7368401 1.7624089 1.7939242 1.8291139 1.8438566 1.8727081 1.8893638 1.9466235 1.9735462 2.0094010 2.0278893 2.0693592 2.0960348 2.1813246 2.2474483 2.2629972 2.2846789 2.3663111 2.3957307 2.4745789 2.5049560 2.5282818 2.5549903 2.6029174 2.6458222 2.6548691 2.6783647 2.7219514 2.7355789 2.8006625 2.8122855 2.8576901 2.8822735 2.9040376 2.9515961 2.9669454 2.9737579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2794.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.541 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.55000 24 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558748 -4.1558195 -4.1551237 -4.1550491 -4.1547337 -4.1540480 -1.6156552 -1.6132874 -0.7280808 -0.7107532 -0.6608498 -0.6465889 -0.6212469 -0.6129893 -0.4172015 -0.4102796 -0.3932045 -0.3792159 -0.3676497 -0.3592958 0.1810536 0.1992326 0.2405737 0.2648687 0.2710169 0.2884169 0.3009658 0.3107309 0.3290977 0.3372660 0.3566978 0.3824936 0.4445500 0.4602037 0.4808166 0.4923931 0.5090698 0.5233202 0.5346042 0.5417450 0.5442193 0.5575760 0.5645983 0.5718123 0.6184287 0.6267676 0.6991992 0.7555668 0.9467269 0.9496842 0.9514575 0.9566041 0.9657053 0.9664423 0.9677161 0.9685524 0.9718905 0.9751382 0.9771177 0.9792433 0.9844003 0.9915131 1.0818410 1.0881809 1.1011001 1.1540220 1.1600187 1.1698902 1.1938347 1.2083011 1.2178245 1.2309887 1.3751439 1.4471648 1.5338256 1.5689859 1.6280719 1.7095501 1.7365367 1.7747363 1.7959727 1.8206702 1.8350038 1.8599450 1.8716085 1.9395873 1.9720027 2.0211676 2.0314778 2.0879033 2.1104457 2.1357034 2.2597410 2.2731481 2.2832047 2.3112423 2.3751870 2.4174961 2.4913184 2.5376686 2.5736627 2.5958151 2.6278151 2.6343420 2.6697094 2.7180825 2.7796982 2.7974287 2.8576122 2.8740003 2.8923625 2.9170028 2.9457976 2.9603426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5327.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 2454.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.65000 25 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558266 -4.1557269 -4.1550413 -4.1549940 -4.1547178 -4.1540226 -1.6152301 -1.6137417 -0.7210008 -0.7186778 -0.6590402 -0.6496047 -0.6155077 -0.6141962 -0.4240500 -0.4094570 -0.3899885 -0.3770178 -0.3658672 -0.3644656 0.1857063 0.1966685 0.2525070 0.2590379 0.2756330 0.2817355 0.2900500 0.3075998 0.3268804 0.3403708 0.3591561 0.3850615 0.4380216 0.4671851 0.4848969 0.4991834 0.5141600 0.5242777 0.5298300 0.5405041 0.5412242 0.5517062 0.5610547 0.5797930 0.6036189 0.6471417 0.7253252 0.7279939 0.9463095 0.9495818 0.9515656 0.9570453 0.9632030 0.9665077 0.9678106 0.9686241 0.9710831 0.9769630 0.9777930 0.9785580 0.9851816 0.9913722 1.0704138 1.0970846 1.1171409 1.1406253 1.1710981 1.1759469 1.1890831 1.1933634 1.2139896 1.2274157 1.3799673 1.4410891 1.5306296 1.5598168 1.6402265 1.7097820 1.7374194 1.7635710 1.7824795 1.8247591 1.8567674 1.8624423 1.9175920 1.9423765 1.9554727 2.0184725 2.0273396 2.0839776 2.0995407 2.1098380 2.2434649 2.2689724 2.3072979 2.3512487 2.3912846 2.4035364 2.4685977 2.5411833 2.5749686 2.6028856 2.6232300 2.6365132 2.6759007 2.6874034 2.7843100 2.8060021 2.8334554 2.8553839 2.8809644 2.9149122 2.9739461 2.9887647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2459.131 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.75000 26 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558493 -4.1558116 -4.1550835 -4.1550728 -4.1547525 -4.1540377 -1.6171876 -1.6119845 -0.7254800 -0.7046781 -0.6582544 -0.6475698 -0.6175842 -0.6115404 -0.4322770 -0.4130001 -0.3907341 -0.3805547 -0.3746911 -0.3684630 0.1734609 0.2154264 0.2473682 0.2644271 0.2684548 0.2726597 0.3071611 0.3177318 0.3217651 0.3399389 0.3550315 0.4066580 0.4325719 0.4747305 0.4923616 0.5039977 0.5194331 0.5247822 0.5331674 0.5358547 0.5460372 0.5516517 0.5621721 0.5825164 0.5890495 0.6810480 0.6942677 0.7524722 0.9436513 0.9465785 0.9522121 0.9561382 0.9607897 0.9674511 0.9681363 0.9695365 0.9714527 0.9768625 0.9790494 0.9817478 0.9856792 0.9915734 1.0467053 1.0860293 1.1103238 1.1469733 1.1478371 1.1656375 1.1721460 1.1791032 1.2009828 1.2390514 1.3192338 1.4978154 1.5036905 1.5633492 1.6654600 1.6941108 1.7447372 1.7500891 1.8115962 1.8174887 1.8834343 1.8975349 1.9224776 1.9358056 1.9841311 1.9885439 2.0222522 2.0629609 2.0902983 2.1230565 2.2052091 2.2743221 2.3378964 2.4072185 2.4279795 2.4539928 2.4800016 2.5356959 2.5521743 2.6063960 2.6309472 2.6557375 2.6644416 2.6682858 2.7453289 2.7806705 2.8017877 2.8663366 2.8732293 2.9057318 2.9548028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2907.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.85000 27 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558683 -4.1557703 -4.1550853 -4.1550220 -4.1547760 -4.1540492 -1.6189423 -1.6105238 -0.7250852 -0.6889502 -0.6564966 -0.6413358 -0.6222018 -0.6121323 -0.4386364 -0.4196272 -0.3937586 -0.3918002 -0.3849580 -0.3737592 0.1607296 0.2364998 0.2378161 0.2532732 0.2770271 0.2829560 0.3107512 0.3194034 0.3275874 0.3455405 0.3698724 0.4131896 0.4413226 0.4795607 0.4941831 0.5054350 0.5210160 0.5270084 0.5296917 0.5446166 0.5527427 0.5637879 0.5664095 0.5819324 0.5859304 0.6626826 0.7159238 0.7715778 0.9383135 0.9401160 0.9534317 0.9549834 0.9592830 0.9671540 0.9702455 0.9708359 0.9727389 0.9786167 0.9798985 0.9840999 0.9882638 0.9925597 1.0285027 1.0526333 1.1020778 1.1141548 1.1305351 1.1471435 1.1663671 1.1692246 1.1914127 1.2401530 1.2683079 1.4664214 1.5453045 1.5709165 1.6776339 1.7033556 1.7468879 1.7836844 1.7917188 1.8529945 1.8751496 1.9005066 1.9233218 1.9289300 1.9777713 2.0136047 2.0450661 2.0671656 2.0802911 2.1518425 2.1792303 2.2963224 2.3670319 2.4274330 2.4566157 2.4722823 2.4918791 2.5453408 2.5631725 2.5879533 2.6195181 2.6345764 2.6680600 2.6976600 2.7178703 2.7792512 2.8257113 2.8500594 2.8783987 2.8839754 2.9310844 2.9730372 2.9973024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 941 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 941 6 allocate phsc 0.0 MB dimensions 941 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5554.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5951.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2923.641 Mflops Seclr4(Backtransform (CPU)) : 0.020 1261.810 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.95000 28 MATRIX SIZE 941 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559317 -4.1558117 -4.1551299 -4.1550578 -4.1548209 -4.1540788 -1.6202793 -1.6094621 -0.7218044 -0.6769772 -0.6491128 -0.6357832 -0.6273212 -0.6170061 -0.4407936 -0.4273699 -0.4022879 -0.3968969 -0.3952157 -0.3808878 0.1489011 0.2311242 0.2415831 0.2609262 0.2887124 0.2959191 0.3092857 0.3182112 0.3210385 0.3713506 0.3807562 0.4110880 0.4607582 0.4832574 0.4889262 0.5032757 0.5157347 0.5271460 0.5361329 0.5529807 0.5575856 0.5680863 0.5753995 0.5776629 0.5984279 0.6331138 0.7477326 0.7803534 0.9303113 0.9314641 0.9541566 0.9543086 0.9584200 0.9670953 0.9714435 0.9725661 0.9741532 0.9801779 0.9812894 0.9835945 0.9917010 0.9951105 1.0158635 1.0308160 1.0846273 1.0930109 1.1019370 1.1305839 1.1523881 1.1570183 1.2065674 1.2177939 1.2400807 1.4399717 1.5581248 1.5834314 1.6970868 1.7287352 1.7545546 1.7699814 1.8291562 1.8348816 1.8759690 1.8860112 1.9123124 1.9321001 2.0018033 2.0170127 2.0576560 2.0721816 2.1280595 2.1420676 2.2045133 2.3243671 2.3924666 2.4269754 2.4295021 2.4428057 2.4972371 2.5252406 2.5467916 2.6110169 2.6165906 2.6528037 2.6863820 2.7231782 2.7440655 2.7659133 2.8084018 2.8572505 2.8693888 2.9232684 2.9456645 2.9842513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 939 6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 939 6 allocate phsc 0.0 MB dimensions 939 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5913.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2830.550 Mflops Seclr4(Backtransform (CPU)) : 0.010 2512.905 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.15000 29 MATRIX SIZE 939 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559130 -4.1558047 -4.1551561 -4.1550401 -4.1547873 -4.1540812 -1.6193833 -1.6101446 -0.7237032 -0.6836398 -0.6514888 -0.6364316 -0.6310895 -0.6190175 -0.4282768 -0.4217846 -0.4051563 -0.3913265 -0.3893099 -0.3736999 0.1568897 0.2317527 0.2472892 0.2536188 0.2815357 0.2903664 0.3068922 0.3185985 0.3219012 0.3644683 0.3691642 0.4065719 0.4553719 0.4738272 0.4858223 0.5082382 0.5216411 0.5261335 0.5270673 0.5452558 0.5574801 0.5628082 0.5697791 0.5730288 0.6038149 0.6442260 0.7190509 0.7808093 0.9365708 0.9395334 0.9515981 0.9543405 0.9616199 0.9665310 0.9699274 0.9725866 0.9747268 0.9768989 0.9806285 0.9829644 0.9892068 0.9938159 1.0265224 1.0388585 1.0927743 1.1156960 1.1181662 1.1364170 1.1651786 1.1779284 1.1959918 1.2371728 1.2473998 1.4605413 1.5496876 1.5840222 1.6754706 1.7173451 1.7626373 1.7718394 1.8151005 1.8546815 1.8587880 1.8824773 1.9195238 1.9278290 1.9810680 2.0132429 2.0523197 2.0754675 2.0832053 2.1620465 2.2168303 2.3108650 2.3588774 2.3974221 2.4449971 2.4544294 2.4865662 2.5367599 2.5743980 2.5786891 2.6003673 2.6568050 2.6777538 2.7205446 2.7462794 2.7568643 2.8209665 2.8423430 2.8705468 2.9151076 2.9663366 2.9770895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5345.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6167.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2813.211 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.25000 30 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558619 -4.1557844 -4.1551275 -4.1550313 -4.1547335 -4.1540456 -1.6192106 -1.6101613 -0.7300184 -0.6772365 -0.6584416 -0.6435326 -0.6319765 -0.6131434 -0.4195960 -0.4133347 -0.4075097 -0.3932708 -0.3905057 -0.3658297 0.1540526 0.2262150 0.2358957 0.2685441 0.2732791 0.3000866 0.3086834 0.3190902 0.3212168 0.3663365 0.3714561 0.4198613 0.4347664 0.4587806 0.4783590 0.5065992 0.5140108 0.5269941 0.5325649 0.5475239 0.5576640 0.5654653 0.5697984 0.5738286 0.5893456 0.6459699 0.6891871 0.7981006 0.9385383 0.9458660 0.9512156 0.9534585 0.9647210 0.9663937 0.9699100 0.9750080 0.9760798 0.9778375 0.9800588 0.9835192 0.9858037 0.9919344 1.0291762 1.0426741 1.0905866 1.1113720 1.1442911 1.1524579 1.1703213 1.1931754 1.1987000 1.2441034 1.2644578 1.4690725 1.5756434 1.5999734 1.6472313 1.6798639 1.7413662 1.7508396 1.7855772 1.8298148 1.8805978 1.8984602 1.9267354 1.9441703 1.9766016 2.0149338 2.0367566 2.0424640 2.0693681 2.1782678 2.2617413 2.2848001 2.3322024 2.4110323 2.4289376 2.4709527 2.5227533 2.5416078 2.5628094 2.5967876 2.6314339 2.6565530 2.6841753 2.7148202 2.7399563 2.7809227 2.8178982 2.8388480 2.8684814 2.9069432 2.9140134 2.9569573 2.9806987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5345.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6167.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2813.211 Mflops Seclr4(Backtransform (CPU)) : 0.010 2481.243 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.35000 31 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558457 -4.1557703 -4.1550781 -4.1550442 -4.1547185 -4.1540257 -1.6185504 -1.6105828 -0.7368435 -0.6745985 -0.6658999 -0.6507744 -0.6308534 -0.6090850 -0.4097318 -0.4076633 -0.4070762 -0.3907030 -0.3859116 -0.3571226 0.1556290 0.2217238 0.2243193 0.2543209 0.2931013 0.3050920 0.3070270 0.3184043 0.3198676 0.3670236 0.3673908 0.4163864 0.4240143 0.4436517 0.4806551 0.5031605 0.5083614 0.5260357 0.5276454 0.5509392 0.5528420 0.5637063 0.5694046 0.5768601 0.5830139 0.6526381 0.6561568 0.8043616 0.9427510 0.9497145 0.9504692 0.9551228 0.9658791 0.9679268 0.9697310 0.9758754 0.9766490 0.9776474 0.9777346 0.9795767 0.9874411 0.9910779 1.0400247 1.0526834 1.0949352 1.1069432 1.1491370 1.1780865 1.1891096 1.2130386 1.2178251 1.2583229 1.2895874 1.4890821 1.5870896 1.6122727 1.6248262 1.6372957 1.7232131 1.7344550 1.7667970 1.7981338 1.8882451 1.9116971 1.9140256 1.9679737 1.9766405 1.9843749 1.9989789 2.0529510 2.0794245 2.1995286 2.2475852 2.2803669 2.2916953 2.4002274 2.4128126 2.4996710 2.5281680 2.5284064 2.5423009 2.6206839 2.6569032 2.6800515 2.6944606 2.7184113 2.7216704 2.8204803 2.8215538 2.8399454 2.8458097 2.9195050 2.9222584 2.9318411 2.9698111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5782.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1248.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.45000 32 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558308 -4.1558232 -4.1551034 -4.1550472 -4.1546765 -4.1539856 -1.6175073 -1.6113956 -0.7404492 -0.6873785 -0.6677083 -0.6481972 -0.6298177 -0.6073014 -0.4078037 -0.4049217 -0.4011977 -0.3845998 -0.3765630 -0.3517319 0.1616048 0.2079640 0.2261444 0.2447574 0.2915838 0.3009521 0.3116364 0.3193049 0.3363826 0.3483532 0.3583076 0.4141777 0.4216026 0.4433272 0.4736551 0.4971119 0.5033622 0.5221890 0.5350319 0.5459845 0.5518866 0.5586052 0.5650653 0.5730378 0.5875944 0.6271380 0.6671235 0.7980344 0.9460845 0.9488624 0.9501610 0.9593577 0.9660831 0.9689498 0.9696887 0.9730131 0.9745975 0.9763799 0.9776263 0.9788785 0.9851589 0.9907254 1.0620659 1.0690085 1.1077684 1.1167527 1.1380623 1.2003438 1.2138171 1.2240881 1.2312815 1.2611009 1.3321866 1.5138413 1.5538127 1.5763959 1.6238505 1.6514051 1.7012379 1.7329614 1.7653891 1.7880876 1.8671111 1.8905598 1.9049309 1.9488623 1.9673556 1.9886246 2.0134264 2.0651785 2.1101678 2.2151716 2.2317956 2.2372146 2.2831938 2.3612615 2.3898236 2.4676056 2.5146355 2.5440397 2.5541166 2.6095986 2.6348123 2.6789863 2.7128503 2.7591883 2.7673594 2.7927847 2.8194007 2.8478096 2.8674236 2.9100554 2.9294336 2.9708677 2.9875216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.55000 33 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558548 -4.1557723 -4.1550907 -4.1550365 -4.1546627 -4.1539844 -1.6162199 -1.6125492 -0.7387941 -0.7030043 -0.6667784 -0.6456815 -0.6263874 -0.6074345 -0.4110325 -0.4027461 -0.3926661 -0.3806600 -0.3696202 -0.3513427 0.1710985 0.1965906 0.2316217 0.2464362 0.2827579 0.2949956 0.3093279 0.3192277 0.3249204 0.3438902 0.3661092 0.4070769 0.4272591 0.4513177 0.4675813 0.4865361 0.4983610 0.5209387 0.5388543 0.5429496 0.5511672 0.5536490 0.5631805 0.5746918 0.5934006 0.6076534 0.6874174 0.7806666 0.9474353 0.9486022 0.9514717 0.9615999 0.9664085 0.9679930 0.9688216 0.9693170 0.9734565 0.9755480 0.9773166 0.9797782 0.9816840 0.9902851 1.0848447 1.0892807 1.1085953 1.1417861 1.1452795 1.2056825 1.2192156 1.2245560 1.2356289 1.2478821 1.3837939 1.4878368 1.5309145 1.5770820 1.6007297 1.6670289 1.7029403 1.7395111 1.7795526 1.8130871 1.8274896 1.8504812 1.8923176 1.9314253 1.9696354 2.0133199 2.0241441 2.0824169 2.1521620 2.1866672 2.2130824 2.2512066 2.2883560 2.3287898 2.3502003 2.3995386 2.4864400 2.5701743 2.5969441 2.6152674 2.6298191 2.6351886 2.7075010 2.7465518 2.7720055 2.8032697 2.8449100 2.8746191 2.8948747 2.9009599 2.9494408 2.9785085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5362.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 2464.965 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.65000 34 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558045 -4.1557810 -4.1550608 -4.1550166 -4.1546742 -4.1540020 -1.6148316 -1.6139516 -0.7314233 -0.7151436 -0.6629556 -0.6491372 -0.6192490 -0.6092880 -0.4175193 -0.4031220 -0.3846263 -0.3803004 -0.3671186 -0.3561979 0.1831467 0.1882634 0.2407776 0.2616593 0.2729880 0.2877631 0.2936004 0.3080088 0.3316716 0.3328938 0.3842815 0.3904943 0.4396880 0.4477502 0.4739714 0.4876697 0.5001116 0.5253639 0.5325923 0.5353151 0.5485233 0.5541326 0.5580717 0.5844726 0.5952867 0.6123605 0.7100917 0.7555384 0.9474816 0.9488318 0.9520794 0.9607855 0.9655444 0.9664797 0.9678699 0.9684268 0.9715975 0.9765618 0.9781627 0.9789814 0.9810818 0.9903169 1.0876950 1.0993132 1.1120470 1.1631703 1.1803002 1.1820765 1.2060327 1.2123735 1.2247058 1.2342623 1.4253323 1.4337340 1.5280691 1.5710721 1.6049692 1.6730812 1.7278078 1.7548060 1.7788218 1.8120412 1.8182013 1.8646762 1.8916381 1.9284152 1.9561050 2.0196201 2.0479083 2.0943671 2.1301991 2.1354090 2.2617305 2.2795696 2.2894611 2.3146055 2.3418470 2.3663332 2.4595417 2.5581814 2.6178335 2.6289308 2.6362669 2.6447072 2.6777119 2.7058150 2.7720970 2.7970164 2.8547089 2.8693284 2.8911493 2.8963883 2.9445693 2.9978680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 2469.686 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.75000 35 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558210 -4.1557587 -4.1550711 -4.1550098 -4.1547364 -4.1540313 -1.6154693 -1.6134708 -0.7222419 -0.7194195 -0.6564695 -0.6537018 -0.6138379 -0.6130167 -0.4249539 -0.4083023 -0.3842910 -0.3794256 -0.3671101 -0.3642677 0.1820569 0.1976018 0.2525880 0.2603937 0.2753096 0.2800342 0.2883022 0.3074098 0.3259457 0.3422212 0.3599792 0.3987040 0.4332073 0.4631949 0.4824681 0.4976228 0.5104590 0.5263740 0.5310784 0.5395519 0.5427419 0.5475247 0.5611106 0.5854336 0.5908551 0.6451485 0.7257469 0.7316331 0.9471009 0.9483747 0.9519148 0.9575612 0.9631680 0.9666682 0.9675452 0.9686317 0.9712820 0.9769097 0.9779369 0.9792668 0.9834675 0.9905357 1.0678428 1.1057316 1.1209695 1.1415975 1.1732239 1.1820605 1.1890723 1.2013136 1.2141951 1.2230758 1.3714266 1.4648962 1.5229029 1.5564809 1.6397115 1.6971476 1.7217993 1.7575280 1.7819308 1.8230280 1.8571558 1.8713744 1.9245305 1.9322740 1.9507014 2.0122569 2.0438047 2.0791684 2.0981972 2.1116722 2.2428309 2.2751743 2.3069557 2.3729523 2.3795808 2.3914616 2.4567641 2.5422072 2.5966354 2.6172148 2.6312130 2.6569958 2.6661450 2.6838528 2.7808474 2.7877194 2.8048637 2.8495945 2.8763696 2.9079719 2.9855453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.85000 36 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558471 -4.1558375 -4.1551059 -4.1550503 -4.1547844 -4.1540641 -1.6169363 -1.6122432 -0.7243652 -0.7058765 -0.6551772 -0.6481911 -0.6188730 -0.6133840 -0.4305945 -0.4157650 -0.3885570 -0.3848039 -0.3724840 -0.3665625 0.1764668 0.2144709 0.2467720 0.2648981 0.2665960 0.2788052 0.2992079 0.3196008 0.3243152 0.3380771 0.3526359 0.3931346 0.4406621 0.4751341 0.4973010 0.5009456 0.5205603 0.5219559 0.5322784 0.5397954 0.5425432 0.5534797 0.5633323 0.5798145 0.6019968 0.6811001 0.6938219 0.7477674 0.9446910 0.9461429 0.9520209 0.9545866 0.9610264 0.9670976 0.9676837 0.9691276 0.9718610 0.9768531 0.9779030 0.9800083 0.9887159 0.9918404 1.0504899 1.0856340 1.1062237 1.1254043 1.1552693 1.1615639 1.1790018 1.1892337 1.1988745 1.2343013 1.3243759 1.4799189 1.5060252 1.5675333 1.6779058 1.6978619 1.7475419 1.7696518 1.7980051 1.8230035 1.8670814 1.8956433 1.9322821 1.9429985 1.9726554 1.9970198 2.0317748 2.0568765 2.0888387 2.1137959 2.2128366 2.2751497 2.3322531 2.3769056 2.4195822 2.4608684 2.4914888 2.5216171 2.5659216 2.5941301 2.6075022 2.6261369 2.6622494 2.7029941 2.7639826 2.7961340 2.8279067 2.8597952 2.8890951 2.9111848 2.9542399 2.9759196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1237.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.95000 37 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558520 -4.1557892 -4.1550873 -4.1550166 -4.1547743 -4.1540473 -1.6181749 -1.6112345 -0.7230560 -0.6954640 -0.6500862 -0.6414502 -0.6249859 -0.6182122 -0.4322279 -0.4227778 -0.3947605 -0.3919202 -0.3780960 -0.3694174 0.1701278 0.2325748 0.2397531 0.2529770 0.2801943 0.2840984 0.2948262 0.3209405 0.3244697 0.3480704 0.3592285 0.3860626 0.4589552 0.4800699 0.4965554 0.5133045 0.5177451 0.5237430 0.5288177 0.5437683 0.5461040 0.5587674 0.5674178 0.5725815 0.6212699 0.6617694 0.7158541 0.7549023 0.9406895 0.9419155 0.9528887 0.9535005 0.9598373 0.9667628 0.9690149 0.9698237 0.9727333 0.9770021 0.9789270 0.9804380 0.9929619 0.9948475 1.0365982 1.0561374 1.1028155 1.1055870 1.1275441 1.1427778 1.1744051 1.1810699 1.2033307 1.2302614 1.2842586 1.4804946 1.5011366 1.5739177 1.6973360 1.7263600 1.7633090 1.7823955 1.8161837 1.8412916 1.8484708 1.8968281 1.9198600 1.9274344 1.9863130 2.0066552 2.0531564 2.0695622 2.0815015 2.1304068 2.1927610 2.2933593 2.3523545 2.3666334 2.4285999 2.4495815 2.4946392 2.5358368 2.5634606 2.5843891 2.6064745 2.6318246 2.6836826 2.7144931 2.7601478 2.7815497 2.8097360 2.8704425 2.8737341 2.9162781 2.9530525 2.9782117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.269 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.15000 38 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558459 -4.1557650 -4.1551128 -4.1550081 -4.1547169 -4.1540067 -1.6172621 -1.6119781 -0.7235520 -0.7014983 -0.6549883 -0.6399974 -0.6265716 -0.6186322 -0.4234127 -0.4171893 -0.4006693 -0.3843970 -0.3730314 -0.3656062 0.1752675 0.2218574 0.2405475 0.2630478 0.2745368 0.2854919 0.2931154 0.3207765 0.3282613 0.3415539 0.3490673 0.3812589 0.4544353 0.4762687 0.4916428 0.5080562 0.5188567 0.5209522 0.5310125 0.5416211 0.5470997 0.5573812 0.5631962 0.5673718 0.6243316 0.6746822 0.6856893 0.7557353 0.9442860 0.9467990 0.9505228 0.9537861 0.9629361 0.9666190 0.9686198 0.9689247 0.9732611 0.9740844 0.9785533 0.9801418 0.9899992 0.9941155 1.0529383 1.0637977 1.1044934 1.1248710 1.1379811 1.1480429 1.1823279 1.1932062 1.2044765 1.2310710 1.3094381 1.4815512 1.5026184 1.5740254 1.6674310 1.7295865 1.7656289 1.7934669 1.8137718 1.8251819 1.8471657 1.8770349 1.9018449 1.9426537 1.9846641 2.0066782 2.0316286 2.0639384 2.0958435 2.1320239 2.2240253 2.2870158 2.3151023 2.3349214 2.4329799 2.4584538 2.4933697 2.4976038 2.5685495 2.5911696 2.6015667 2.6286803 2.6761315 2.7199852 2.7533448 2.7860183 2.8331875 2.8782734 2.8913180 2.9346100 2.9525286 2.9783847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.25000 39 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558611 -4.1557566 -4.1551351 -4.1550233 -4.1546691 -4.1539912 -1.6175464 -1.6115493 -0.7316718 -0.6955010 -0.6609056 -0.6430540 -0.6280685 -0.6124366 -0.4163918 -0.4110635 -0.4003681 -0.3852841 -0.3762941 -0.3599812 0.1670647 0.2160990 0.2316843 0.2604559 0.2827766 0.2934316 0.3000889 0.3213356 0.3314691 0.3412703 0.3527345 0.4052281 0.4392703 0.4603230 0.4761266 0.5015629 0.5059839 0.5239893 0.5383228 0.5470446 0.5499898 0.5581074 0.5658015 0.5707260 0.6000587 0.6561000 0.6712651 0.7806983 0.9446100 0.9497645 0.9508011 0.9547135 0.9657002 0.9669402 0.9692931 0.9707866 0.9736518 0.9751020 0.9782733 0.9824164 0.9838443 0.9915937 1.0567077 1.0650523 1.1083136 1.1348106 1.1435013 1.1625930 1.1949470 1.1984558 1.2127314 1.2470954 1.3114837 1.5020409 1.5187742 1.5870416 1.6311835 1.7006765 1.7368922 1.7623461 1.7939408 1.8291059 1.8438683 1.8727063 1.8893256 1.9466383 1.9735660 2.0094132 2.0278962 2.0693238 2.0960391 2.1813168 2.2474498 2.2630152 2.2846862 2.3663121 2.3957176 2.4745752 2.5049488 2.5282768 2.5549815 2.6029183 2.6458431 2.6548678 2.6783713 2.7219372 2.7356032 2.8006540 2.8122790 2.8576815 2.8822618 2.9040560 2.9516042 2.9669495 2.9737708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2497.294 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.35000 40 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558427 -4.1558093 -4.1551111 -4.1550431 -4.1546688 -4.1539916 -1.6175073 -1.6113956 -0.7404490 -0.6873788 -0.6677083 -0.6481981 -0.6298166 -0.6073013 -0.4078032 -0.4049211 -0.4011982 -0.3846004 -0.3765629 -0.3517319 0.1616059 0.2079590 0.2261442 0.2447600 0.2915653 0.3009572 0.3116679 0.3193154 0.3363570 0.3483647 0.3582945 0.4141954 0.4215841 0.4433427 0.4736430 0.4970990 0.5033315 0.5221642 0.5351014 0.5460295 0.5519715 0.5584367 0.5651398 0.5729245 0.5876792 0.6271275 0.6671248 0.7980326 0.9460838 0.9488629 0.9501610 0.9593572 0.9660837 0.9689493 0.9696893 0.9730132 0.9745981 0.9763799 0.9776263 0.9788779 0.9851591 0.9907253 1.0620654 1.0690086 1.1077692 1.1167514 1.1380626 1.2003428 1.2138186 1.2240878 1.2312819 1.2611009 1.3321858 1.5138531 1.5537961 1.5763921 1.6238489 1.6514136 1.7012577 1.7329407 1.7653968 1.7880905 1.8671076 1.8905565 1.9049017 1.9488765 1.9673780 1.9886466 2.0134054 2.0651677 2.1101624 2.2151517 2.2318115 2.2372262 2.2832071 2.3612528 2.3898186 2.4676082 2.5146302 2.5440305 2.5541142 2.6096044 2.6348125 2.6789841 2.7128550 2.7592054 2.7673690 2.7927821 2.8193806 2.8478061 2.8674120 2.9100731 2.9294354 2.9708804 2.9875320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 923 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 923 128 allocate hpanel 0.9 MB dimensions 923 128 allocate spanelus 0.9 MB dimensions 923 128 allocate slen 0.9 MB dimensions 923 128 allocate x2 0.9 MB dimensions 923 128 allocate legendre 11.7 MB dimensions 923 13 128 allocate al,bl (row) 0.3 MB dimensions 923 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 923 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 923 6 allocate phsc 0.0 MB dimensions 923 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6552.754 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5616.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2833.623 Mflops Seclr4(Backtransform (CPU)) : 0.010 2427.998 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.45000 41 MATRIX SIZE 923 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558032 -4.1557638 -4.1550630 -4.1549871 -4.1545995 -4.1539137 -1.6171829 -1.6115525 -0.7459647 -0.6820445 -0.6740435 -0.6539737 -0.6281939 -0.6046440 -0.4050044 -0.4018941 -0.3991697 -0.3807019 -0.3731226 -0.3461721 0.1604892 0.2006040 0.2243039 0.2331308 0.2934846 0.2988598 0.3171327 0.3172319 0.3543033 0.3565094 0.3577381 0.4008744 0.4252236 0.4280540 0.4804686 0.4915590 0.5038050 0.5240566 0.5266357 0.5446073 0.5477780 0.5539112 0.5655614 0.5687303 0.5851110 0.6107467 0.6686961 0.8042837 0.9481275 0.9482866 0.9485223 0.9630736 0.9661158 0.9697525 0.9716798 0.9725416 0.9750302 0.9771370 0.9775344 0.9777463 0.9869807 0.9906392 1.0706050 1.0752122 1.1089089 1.1090514 1.1316687 1.2273729 1.2336545 1.2412974 1.2457004 1.2696358 1.3656059 1.5255153 1.5516781 1.5815670 1.6074532 1.6371824 1.6533394 1.7241768 1.7553398 1.7605211 1.8784291 1.8986648 1.9234405 1.9536042 1.9561005 1.9593437 2.0100342 2.0757114 2.0967400 2.2116166 2.2181316 2.2425678 2.3004482 2.3309479 2.3989281 2.4549484 2.4988155 2.5133914 2.5855502 2.5975274 2.6304471 2.6957211 2.7267126 2.7708128 2.8109750 2.8209584 2.8370266 2.8645524 2.8713883 2.9144131 2.9364252 2.9866903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 924 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 924 128 allocate hpanel 0.9 MB dimensions 924 128 allocate spanelus 0.9 MB dimensions 924 128 allocate slen 0.9 MB dimensions 924 128 allocate x2 0.9 MB dimensions 924 128 allocate legendre 11.7 MB dimensions 924 13 128 allocate al,bl (row) 0.3 MB dimensions 924 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 924 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 924 6 allocate phsc 0.0 MB dimensions 924 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5259.260 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6068.377 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3005.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 2433.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.45000 0.55000 42 MATRIX SIZE 924 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557889 -4.1557584 -4.1550512 -4.1549999 -4.1545966 -4.1539272 -1.6166345 -1.6120227 -0.7461612 -0.6922212 -0.6723865 -0.6497524 -0.6279109 -0.6042694 -0.4064187 -0.3983178 -0.3975556 -0.3783898 -0.3697067 -0.3453383 0.1640831 0.1951173 0.2261389 0.2319188 0.2896907 0.2967877 0.3144266 0.3191943 0.3386677 0.3534846 0.3738939 0.4051568 0.4221491 0.4360926 0.4704175 0.4896346 0.4999398 0.5226699 0.5344438 0.5381726 0.5433213 0.5497230 0.5650214 0.5697095 0.5858873 0.6041226 0.6769708 0.7980488 0.9478696 0.9479201 0.9499711 0.9649265 0.9661518 0.9691674 0.9700116 0.9708944 0.9750000 0.9765216 0.9775436 0.9783654 0.9848453 0.9903060 1.0826089 1.0857540 1.1130943 1.1195888 1.1287696 1.2358407 1.2363344 1.2431890 1.2503853 1.2661717 1.3973175 1.5177278 1.5406429 1.5534021 1.6175161 1.6338727 1.6507922 1.7247096 1.7545766 1.7777460 1.8525142 1.8848357 1.9166386 1.9226884 1.9661690 1.9950293 2.0067797 2.0803485 2.1217940 2.2029636 2.2112349 2.2576581 2.3008386 2.3083523 2.3647466 2.4200611 2.4878256 2.5344899 2.5931011 2.6115674 2.6383630 2.6650491 2.7354854 2.7571040 2.7990298 2.8341702 2.8516839 2.8684668 2.9109841 2.9332552 2.9572381 2.9803981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5327.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 2454.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.45000 0.65000 43 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558357 -4.1557764 -4.1550822 -4.1550099 -4.1546516 -4.1539848 -1.6159271 -1.6127713 -0.7406352 -0.7047208 -0.6682422 -0.6456582 -0.6256359 -0.6060313 -0.4113088 -0.4007324 -0.3907550 -0.3790436 -0.3683587 -0.3495726 0.1717688 0.1922572 0.2317311 0.2430328 0.2828967 0.2940731 0.3105996 0.3147681 0.3243890 0.3423754 0.3809268 0.4084509 0.4239361 0.4509249 0.4629162 0.4840116 0.4968115 0.5239944 0.5346115 0.5383321 0.5476135 0.5516739 0.5650056 0.5829661 0.5852138 0.6003591 0.6909703 0.7807033 0.9478872 0.9481598 0.9513739 0.9639453 0.9653067 0.9672378 0.9689025 0.9695864 0.9738360 0.9752934 0.9780912 0.9793957 0.9815489 0.9900248 1.0903497 1.0970255 1.1059446 1.1433558 1.1461753 1.2141171 1.2251234 1.2353660 1.2407886 1.2478761 1.4114049 1.4772310 1.5296334 1.5640178 1.6117943 1.6410184 1.6972878 1.7362608 1.7742523 1.8107829 1.8232317 1.8421468 1.9015264 1.9276568 1.9670086 2.0045161 2.0342861 2.0873721 2.1630545 2.1806755 2.1995011 2.2699416 2.2890113 2.3206742 2.3448199 2.3710113 2.4786318 2.5802395 2.5930885 2.6225152 2.6324892 2.6492494 2.7104697 2.7344178 2.7829304 2.8080448 2.8460239 2.8785773 2.9111617 2.9450883 2.9551501 2.9756998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5782.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1237.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.75000 44 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558170 -4.1557596 -4.1550684 -4.1549858 -4.1546981 -4.1540207 -1.6151184 -1.6137249 -0.7305413 -0.7137625 -0.6618758 -0.6485036 -0.6194889 -0.6100405 -0.4176309 -0.4083915 -0.3852931 -0.3803156 -0.3668513 -0.3574120 0.1825565 0.1914592 0.2406497 0.2629070 0.2714006 0.2872519 0.3006868 0.3056090 0.3306117 0.3347177 0.3760569 0.3844648 0.4458596 0.4467361 0.4754068 0.4920664 0.5003473 0.5284261 0.5342001 0.5373425 0.5455400 0.5526031 0.5669056 0.5814101 0.6054549 0.6126902 0.7070498 0.7553718 0.9478500 0.9487986 0.9518884 0.9585969 0.9651030 0.9667161 0.9676570 0.9684346 0.9727711 0.9758684 0.9776268 0.9789041 0.9826628 0.9902601 1.0905782 1.0932262 1.1059468 1.1564360 1.1630777 1.1896175 1.2050036 1.2154956 1.2211203 1.2277008 1.4094755 1.4315752 1.5359599 1.5631413 1.6285680 1.6740748 1.7332764 1.7605712 1.7840213 1.8138368 1.8222825 1.8578047 1.8919768 1.9420122 1.9528063 2.0152366 2.0537351 2.0895646 2.1179875 2.1326454 2.2519856 2.2724835 2.2989847 2.3274268 2.3579840 2.3658720 2.4842917 2.5439885 2.6027932 2.6092920 2.6414039 2.6476092 2.6752958 2.6972026 2.7867343 2.7977164 2.8419996 2.8717682 2.9037379 2.9099660 2.9735770 2.9833411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 923 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 923 128 allocate hpanel 0.9 MB dimensions 923 128 allocate spanelus 0.9 MB dimensions 923 128 allocate slen 0.9 MB dimensions 923 128 allocate x2 0.9 MB dimensions 923 128 allocate legendre 11.7 MB dimensions 923 13 128 allocate al,bl (row) 0.3 MB dimensions 923 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 923 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 923 6 allocate phsc 0.0 MB dimensions 923 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5242.203 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5616.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2912.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 1213.999 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.85000 45 MATRIX SIZE 923 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557969 -4.1557123 -4.1550385 -4.1549535 -4.1546905 -4.1539972 -1.6147761 -1.6142602 -0.7189709 -0.7183471 -0.6545491 -0.6504180 -0.6171965 -0.6160213 -0.4228741 -0.4164161 -0.3875560 -0.3820989 -0.3647292 -0.3634540 0.1912648 0.1953286 0.2522180 0.2582173 0.2760486 0.2802773 0.2979102 0.3054473 0.3300571 0.3369170 0.3577812 0.3659177 0.4499397 0.4626640 0.4944959 0.5043697 0.5105261 0.5234321 0.5350880 0.5374826 0.5444749 0.5496063 0.5657176 0.5743165 0.6266441 0.6476098 0.7199294 0.7254624 0.9475357 0.9486413 0.9516524 0.9544319 0.9637945 0.9654152 0.9680176 0.9683800 0.9727313 0.9751475 0.9776750 0.9782004 0.9888068 0.9920030 1.0768956 1.0899218 1.1077286 1.1189030 1.1660619 1.1710087 1.1914065 1.2018009 1.2131048 1.2199277 1.3901118 1.4120824 1.5399415 1.5509352 1.6741917 1.7006914 1.7527421 1.7629087 1.8075488 1.8309643 1.8414299 1.8549083 1.9299262 1.9508316 1.9636300 2.0001829 2.0611482 2.0709823 2.0850756 2.0887075 2.2481275 2.2642342 2.3139469 2.3256514 2.4059012 2.4134713 2.5048693 2.5232969 2.5682120 2.5724931 2.5928349 2.6147045 2.6873577 2.7138344 2.8035304 2.8376099 2.8404664 2.8520653 2.9048886 2.9147179 2.9782522 2.9896512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.541 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.95000 46 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558815 -4.1557780 -4.1551294 -4.1550093 -4.1547882 -4.1540722 -1.6157971 -1.6134067 -0.7194738 -0.7101728 -0.6491710 -0.6461836 -0.6227663 -0.6204143 -0.4248897 -0.4213162 -0.3907931 -0.3896528 -0.3659242 -0.3632300 0.1892924 0.2085636 0.2507013 0.2641185 0.2652504 0.2789955 0.2980497 0.3200915 0.3293828 0.3347416 0.3430115 0.3563040 0.4631626 0.4718005 0.5064081 0.5142620 0.5187791 0.5214985 0.5319061 0.5340240 0.5449317 0.5523312 0.5610262 0.5655403 0.6501121 0.6821879 0.6931987 0.7247501 0.9456229 0.9468673 0.9513700 0.9522812 0.9620805 0.9649766 0.9675230 0.9683561 0.9727777 0.9742259 0.9775814 0.9783167 0.9936806 0.9942606 1.0635415 1.0804743 1.0932099 1.1047652 1.1452257 1.1512431 1.1892576 1.1932661 1.2127850 1.2230589 1.3538123 1.4268631 1.5237075 1.5572781 1.7074869 1.7239683 1.7562930 1.7783648 1.8081966 1.8276119 1.8580020 1.8953121 1.9402906 1.9618692 1.9751793 2.0016593 2.0172111 2.0595288 2.0762487 2.0855126 2.2390106 2.2685200 2.3127407 2.3148669 2.4251185 2.4456404 2.4941603 2.5150986 2.5418564 2.5657142 2.6058525 2.6107899 2.6836008 2.7203973 2.7914016 2.8243543 2.8601844 2.8822775 2.9062972 2.9341602 2.9603448 2.9680891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.15000 47 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558382 -4.1557580 -4.1551184 -4.1549917 -4.1547411 -4.1540418 -1.6149651 -1.6141464 -0.7180812 -0.7148216 -0.6570375 -0.6421098 -0.6236441 -0.6175940 -0.4226751 -0.4157021 -0.3973172 -0.3806602 -0.3647342 -0.3632601 0.1922763 0.2006283 0.2521336 0.2594300 0.2729547 0.2784757 0.3025307 0.3094326 0.3313260 0.3352274 0.3484154 0.3561072 0.4523158 0.4773866 0.4994739 0.5052987 0.5167313 0.5234788 0.5293355 0.5382950 0.5436154 0.5576600 0.5584153 0.5646340 0.6515965 0.6532391 0.7064386 0.7261044 0.9461162 0.9491197 0.9508801 0.9536000 0.9639268 0.9646401 0.9679874 0.9681400 0.9720875 0.9743463 0.9773778 0.9781812 0.9906893 0.9937303 1.0740418 1.0836437 1.0937941 1.1208421 1.1536744 1.1569003 1.1839748 1.2053774 1.2141821 1.2205913 1.3803911 1.4098982 1.5392382 1.5500836 1.6720531 1.7424285 1.7532985 1.7693995 1.8193288 1.8258936 1.8526721 1.8681553 1.9168320 1.9436738 1.9897164 2.0043991 2.0234629 2.0695759 2.0836481 2.0986496 2.2596239 2.2664494 2.2890253 2.3070482 2.4274224 2.4377915 2.4966986 2.5261839 2.5319927 2.5697376 2.5838374 2.6172949 2.6885278 2.7232677 2.7934255 2.8205911 2.8503808 2.8775221 2.9189663 2.9303541 2.9563466 2.9852022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2794.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.541 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.25000 48 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558530 -4.1558084 -4.1551481 -4.1550508 -4.1547341 -4.1540543 -1.6156552 -1.6132874 -0.7280798 -0.7107545 -0.6608495 -0.6465897 -0.6212462 -0.6129892 -0.4172004 -0.4102796 -0.3932055 -0.3792165 -0.3676496 -0.3592957 0.1810618 0.1992191 0.2405733 0.2648909 0.2709802 0.2884335 0.3009509 0.3107601 0.3291970 0.3371322 0.3567553 0.3824583 0.4445204 0.4602379 0.4808037 0.4924882 0.5090087 0.5232130 0.5346289 0.5415532 0.5443706 0.5576859 0.5647205 0.5716849 0.6184551 0.6267335 0.6992074 0.7555610 0.9467249 0.9496861 0.9514581 0.9566022 0.9657053 0.9664431 0.9677157 0.9685530 0.9718906 0.9751385 0.9771187 0.9792430 0.9843997 0.9915129 1.0818394 1.0881826 1.1010997 1.1540245 1.1600144 1.1698897 1.1938347 1.2083027 1.2178250 1.2309900 1.3751429 1.4471631 1.5338428 1.5689598 1.6280701 1.7095733 1.7365554 1.7747307 1.7960000 1.8206458 1.8349473 1.8599480 1.8716076 1.9396046 1.9720108 2.0211892 2.0314838 2.0878719 2.1104452 2.1357062 2.2597526 2.2731532 2.2831985 2.3112462 2.3751754 2.4174923 2.4913112 2.5376744 2.5736580 2.5958125 2.6278218 2.6343406 2.6697187 2.7180722 2.7797045 2.7974401 2.8576168 2.8739959 2.8923876 2.9169809 2.9457946 2.9603328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5362.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6187.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2898.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.35000 49 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558614 -4.1557585 -4.1551059 -4.1550262 -4.1546559 -4.1539935 -1.6162199 -1.6125492 -0.7387938 -0.7030047 -0.6667784 -0.6456823 -0.6263864 -0.6074344 -0.4110319 -0.4027460 -0.3926664 -0.3806606 -0.3696200 -0.3513427 0.1711020 0.1965827 0.2316208 0.2464439 0.2827358 0.2950036 0.3093315 0.3192695 0.3249168 0.3438519 0.3661299 0.4070566 0.4272631 0.4513448 0.4675617 0.4865629 0.4983206 0.5208797 0.5388897 0.5428495 0.5511470 0.5538373 0.5633036 0.5744964 0.5934750 0.6076155 0.6874207 0.7806644 0.9474342 0.9486031 0.9514715 0.9615990 0.9664093 0.9679930 0.9688228 0.9693162 0.9734566 0.9755485 0.9773169 0.9797776 0.9816840 0.9902849 1.0848447 1.0892805 1.1085952 1.1417861 1.1452791 1.2056815 1.2192154 1.2245562 1.2356286 1.2478844 1.3837936 1.4878248 1.5309432 1.5770711 1.6007041 1.6670482 1.7029539 1.7395071 1.7795680 1.8130486 1.8275248 1.8504494 1.8922991 1.9314449 1.9696472 2.0133251 2.0241523 2.0824022 2.1521472 2.1866606 2.2130933 2.2512311 2.2883560 2.3287854 2.3501859 2.3995422 2.4864372 2.5701661 2.5969481 2.6152692 2.6298191 2.6351805 2.7075050 2.7465503 2.7720087 2.8032956 2.8448966 2.8746210 2.8948949 2.9009539 2.9494260 2.9785074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 924 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 924 128 allocate hpanel 0.9 MB dimensions 924 128 allocate spanelus 0.9 MB dimensions 924 128 allocate slen 0.9 MB dimensions 924 128 allocate x2 0.9 MB dimensions 924 128 allocate legendre 11.7 MB dimensions 924 13 128 allocate al,bl (row) 0.3 MB dimensions 924 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 924 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 924 6 allocate phsc 0.0 MB dimensions 924 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5259.260 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 6574.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2921.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 2433.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.55000 0.45000 50 MATRIX SIZE 924 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557963 -4.1557438 -4.1550590 -4.1549966 -4.1545906 -4.1539358 -1.6166345 -1.6120227 -0.7461612 -0.6922212 -0.6723866 -0.6497525 -0.6279106 -0.6042694 -0.4064186 -0.3983176 -0.3975559 -0.3783899 -0.3697067 -0.3453383 0.1640837 0.1951159 0.2261382 0.2319201 0.2896856 0.2967911 0.3144292 0.3192001 0.3386668 0.3534770 0.3738950 0.4051605 0.4221469 0.4360980 0.4704122 0.4896496 0.4999160 0.5226142 0.5345179 0.5381862 0.5432137 0.5498500 0.5650731 0.5695910 0.5859188 0.6041141 0.6769717 0.7980484 0.9478699 0.9479199 0.9499709 0.9649257 0.9661525 0.9691679 0.9700111 0.9708946 0.9750001 0.9765217 0.9775434 0.9783653 0.9848454 0.9903060 1.0826094 1.0857535 1.1130939 1.1195889 1.1287698 1.2358410 1.2363342 1.2431886 1.2503851 1.2661722 1.3973175 1.5177089 1.5406773 1.5533975 1.6174574 1.6339215 1.6507933 1.7247073 1.7545795 1.7777464 1.8525137 1.8848264 1.9166324 1.9226918 1.9661847 1.9950355 2.0067691 2.0803477 2.1217890 2.2029671 2.2112329 2.2576644 2.3008370 2.3083545 2.3647370 2.4200670 2.4878275 2.5344850 2.5931033 2.6115625 2.6383633 2.6650508 2.7354868 2.7571023 2.7990285 2.8341811 2.8516718 2.8684797 2.9109781 2.9332667 2.9572392 2.9803853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 917 allocate HS 6.4 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 917 128 allocate hpanel 0.9 MB dimensions 917 128 allocate spanelus 0.9 MB dimensions 917 128 allocate slen 0.9 MB dimensions 917 128 allocate x2 0.9 MB dimensions 917 128 allocate legendre 11.6 MB dimensions 917 13 128 allocate al,bl (row) 0.3 MB dimensions 917 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 917 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.3 MB dimensions 15 917 6 allocate phsc 0.0 MB dimensions 917 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6425.793 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5507.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2855.908 Mflops Seclr4(Backtransform (CPU)) : 0.020 1198.267 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.55000 51 MATRIX SIZE 917 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557653 -4.1557098 -4.1550223 -4.1549303 -4.1545753 -4.1539146 -1.6168813 -1.6117683 -0.7481487 -0.6836553 -0.6767058 -0.6536491 -0.6269222 -0.6034052 -0.4051467 -0.4010002 -0.3978122 -0.3776038 -0.3701226 -0.3438123 0.1612477 0.1958796 0.2241614 0.2280938 0.2921110 0.2973285 0.3166323 0.3166638 0.3544482 0.3551839 0.3716318 0.3980701 0.4248114 0.4258914 0.4792578 0.4900632 0.5045733 0.5254833 0.5259362 0.5386778 0.5443967 0.5469230 0.5655101 0.5684614 0.5844487 0.6060309 0.6722483 0.8042885 0.9474971 0.9478348 0.9493571 0.9655700 0.9664961 0.9693610 0.9706868 0.9710556 0.9760567 0.9766726 0.9783817 0.9785085 0.9872768 0.9910606 1.0784858 1.0803130 1.1087510 1.1120529 1.1274207 1.2399141 1.2400440 1.2468887 1.2527877 1.2776500 1.3956224 1.5237230 1.5399391 1.5745164 1.6074156 1.6252058 1.6382031 1.7209873 1.7529685 1.7551916 1.8663791 1.9106435 1.9283328 1.9394238 1.9449978 1.9618327 2.0157094 2.0805459 2.0903264 2.2138468 2.2157633 2.2509798 2.3121099 2.3242608 2.3548986 2.4587809 2.4873572 2.5111871 2.5829601 2.6115227 2.6281955 2.6966285 2.7412794 2.7580397 2.8040595 2.8543102 2.8628269 2.8735252 2.8927582 2.9314611 2.9548293 2.9836276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5310.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5689.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2870.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.285 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.65000 52 MATRIX SIZE 927 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558361 -4.1557368 -4.1550886 -4.1549829 -4.1546305 -4.1539694 -1.6169397 -1.6118101 -0.7444227 -0.6909441 -0.6717044 -0.6479578 -0.6277643 -0.6047641 -0.4079039 -0.4028367 -0.3984046 -0.3795471 -0.3717343 -0.3473583 0.1631941 0.1988998 0.2260921 0.2360337 0.2901596 0.2981071 0.3135023 0.3194343 0.3407696 0.3549949 0.3593672 0.4087165 0.4216894 0.4395808 0.4701901 0.4914397 0.5037886 0.5237261 0.5327642 0.5438121 0.5509174 0.5514103 0.5688438 0.5702508 0.5827465 0.6106504 0.6742220 0.7980949 0.9469475 0.9484531 0.9498736 0.9631375 0.9662339 0.9681447 0.9694430 0.9721437 0.9753713 0.9762655 0.9774571 0.9788714 0.9850856 0.9904891 1.0745715 1.0799148 1.1115282 1.1175825 1.1315447 1.2194548 1.2300000 1.2357464 1.2439140 1.2685318 1.3736558 1.5257600 1.5360964 1.5591508 1.6253531 1.6350263 1.6716405 1.7270706 1.7563680 1.7817003 1.8519679 1.8802037 1.9186493 1.9367896 1.9650799 1.9872742 2.0097163 2.0755506 2.1228363 2.2009065 2.2204781 2.2463833 2.3069543 2.3369194 2.3446148 2.4493788 2.5067020 2.5415257 2.5980052 2.6036975 2.6185239 2.6819094 2.7266310 2.7614029 2.7827398 2.8164532 2.8486658 2.8619503 2.8887072 2.9155859 2.9430232 2.9780501 2.9951829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.75000 53 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558634 -4.1557965 -4.1551204 -4.1550539 -4.1546645 -4.1539900 -1.6167850 -1.6121336 -0.7361950 -0.7003126 -0.6650504 -0.6437146 -0.6259752 -0.6083743 -0.4136697 -0.4115205 -0.3933141 -0.3823355 -0.3717075 -0.3548402 0.1695665 0.2034908 0.2314981 0.2520575 0.2826802 0.2961273 0.3044230 0.3232565 0.3270012 0.3459942 0.3500627 0.4069958 0.4311826 0.4599578 0.4653716 0.4926065 0.5030504 0.5256851 0.5403872 0.5435903 0.5492989 0.5553168 0.5726899 0.5746156 0.5908257 0.6279139 0.6818936 0.7805280 0.9460976 0.9494712 0.9512554 0.9578619 0.9654179 0.9670572 0.9690216 0.9703871 0.9745662 0.9754298 0.9771160 0.9812771 0.9826363 0.9905664 1.0699306 1.0815533 1.1091684 1.1361073 1.1427087 1.1859486 1.2107140 1.2159009 1.2226346 1.2497013 1.3515701 1.4963048 1.5215031 1.5780186 1.6271764 1.6737600 1.7216683 1.7483524 1.7797112 1.8214047 1.8300128 1.8551494 1.8966535 1.9485086 1.9632576 2.0079348 2.0290640 2.0736136 2.1185754 2.1858954 2.2428454 2.2574035 2.2672233 2.3541641 2.3668757 2.4350483 2.5171500 2.5521268 2.5752141 2.5924337 2.6441087 2.6639894 2.6859597 2.7368990 2.7679334 2.7822608 2.8427019 2.8618616 2.8921846 2.9208636 2.9249404 2.9698161 2.9878017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2840.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 2497.294 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.85000 54 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558315 -4.1558053 -4.1551175 -4.1550397 -4.1547038 -4.1540128 -1.6164013 -1.6126907 -0.7264776 -0.7067925 -0.6572705 -0.6454515 -0.6219992 -0.6140456 -0.4217177 -0.4176783 -0.3911344 -0.3840876 -0.3692233 -0.3619850 0.1789892 0.2079654 0.2401480 0.2670839 0.2715990 0.2892114 0.2923411 0.3216545 0.3267437 0.3393808 0.3454508 0.3825282 0.4505259 0.4646652 0.4842881 0.5045024 0.5092786 0.5284878 0.5340903 0.5397523 0.5451606 0.5562186 0.5673307 0.5720231 0.6180562 0.6564450 0.6903469 0.7549181 0.9458348 0.9492337 0.9516222 0.9531998 0.9636773 0.9667829 0.9674495 0.9690152 0.9733220 0.9746737 0.9772998 0.9794590 0.9883037 0.9921897 1.0648399 1.0828552 1.1010823 1.1296372 1.1545109 1.1619848 1.1930682 1.2013867 1.2044866 1.2330254 1.3440448 1.4599607 1.5192320 1.5693868 1.6638957 1.7086255 1.7446198 1.7844153 1.8001975 1.8222853 1.8477721 1.8630284 1.8954314 1.9491643 1.9691264 2.0155598 2.0423819 2.0738200 2.0860423 2.1275530 2.2356447 2.2648340 2.3099775 2.3393239 2.4061570 2.4445803 2.4953613 2.5250993 2.5585740 2.5952177 2.6057385 2.6184001 2.6868334 2.7299921 2.7817074 2.7918110 2.8493313 2.8723874 2.8945392 2.9234540 2.9405520 2.9717575 2.9966876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6811.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5449.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.541 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.55000 0.95000 55 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558730 -4.1557756 -4.1551451 -4.1550071 -4.1547765 -4.1540813 -1.6157971 -1.6134067 -0.7194734 -0.7101733 -0.6491710 -0.6461837 -0.6227660 -0.6204145 -0.4248919 -0.4213134 -0.3907964 -0.3896503 -0.3659238 -0.3632302 0.1892969 0.2085532 0.2507031 0.2643273 0.2650368 0.2790049 0.2980986 0.3199095 0.3293663 0.3349101 0.3431040 0.3561869 0.4631067 0.4718728 0.5064062 0.5143127 0.5187044 0.5214776 0.5320190 0.5339683 0.5449142 0.5524330 0.5607563 0.5656970 0.6501353 0.6820989 0.6932903 0.7247313 0.9456209 0.9468693 0.9513678 0.9522830 0.9620806 0.9649767 0.9675223 0.9683567 0.9727779 0.9742257 0.9775826 0.9783156 0.9936807 0.9942605 1.0635411 1.0804738 1.0932114 1.1047652 1.1452271 1.1512403 1.1892596 1.1932648 1.2127854 1.2230584 1.3538115 1.4268671 1.5236972 1.5572841 1.7075012 1.7239605 1.7562895 1.7783322 1.8082722 1.8275629 1.8580118 1.8952976 1.9402802 1.9618722 1.9752223 2.0016472 2.0171990 2.0595317 2.0761965 2.0855587 2.2390148 2.2685150 2.3127402 2.3148713 2.4251147 2.4456443 2.4941540 2.5150982 2.5418431 2.5657333 2.6058595 2.6107823 2.6835904 2.7204060 2.7914085 2.8243618 2.8601713 2.8822716 2.9063031 2.9341470 2.9603540 2.9680961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2486.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.15000 56 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558726 -4.1557759 -4.1551242 -4.1550362 -4.1547413 -4.1540308 -1.6164586 -1.6127331 -0.7225413 -0.7067852 -0.6577924 -0.6416766 -0.6229230 -0.6152582 -0.4287042 -0.4163256 -0.3962939 -0.3812639 -0.3696142 -0.3651332 0.1828600 0.2114224 0.2474552 0.2630932 0.2676497 0.2853192 0.2897930 0.3217972 0.3269664 0.3370084 0.3471422 0.3754738 0.4482674 0.4811640 0.4973418 0.5118349 0.5184032 0.5229272 0.5263276 0.5361950 0.5497314 0.5531557 0.5586473 0.5727209 0.6236781 0.6833193 0.6943300 0.7376506 0.9435970 0.9477647 0.9518342 0.9542516 0.9609212 0.9664268 0.9674874 0.9689727 0.9717907 0.9762803 0.9774575 0.9788729 0.9907984 0.9934384 1.0560699 1.0754714 1.1088070 1.1201214 1.1446462 1.1601197 1.1781678 1.1834766 1.2132845 1.2305623 1.3394380 1.4531352 1.5122402 1.5660765 1.6826370 1.7222100 1.7505195 1.7841442 1.8062603 1.8181087 1.8514862 1.9003312 1.9272286 1.9546743 1.9770604 2.0014207 2.0128337 2.0655391 2.0874451 2.1039485 2.2215483 2.2673501 2.3253564 2.3523728 2.4101078 2.4692075 2.5013694 2.5117068 2.5630025 2.5729550 2.5813310 2.6162854 2.6802672 2.7367718 2.7723305 2.7967738 2.8408431 2.8643992 2.9028958 2.9173850 2.9779057 2.9809297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 1227.187 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.65000 0.25000 57 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558146 -4.1557296 -4.1550558 -4.1549815 -4.1547167 -4.1540309 -1.6152301 -1.6137417 -0.7209959 -0.7186830 -0.6590396 -0.6496054 -0.6155075 -0.6141960 -0.4240492 -0.4094577 -0.3899888 -0.3770176 -0.3658676 -0.3644652 0.1857086 0.1966686 0.2525324 0.2589593 0.2756549 0.2817881 0.2900255 0.3076142 0.3269240 0.3403091 0.3591334 0.3851037 0.4380042 0.4671685 0.4849357 0.4992556 0.5141541 0.5240573 0.5297970 0.5404420 0.5413657 0.5516484 0.5612792 0.5797628 0.6035659 0.6471461 0.7253524 0.7279667 0.9463079 0.9495841 0.9515654 0.9570439 0.9632032 0.9665076 0.9678113 0.9686239 0.9710834 0.9769633 0.9777932 0.9785581 0.9851811 0.9913720 1.0704138 1.0970836 1.1171423 1.1406240 1.1710917 1.1759512 1.1890850 1.1933645 1.2139887 1.2274174 1.3799685 1.4410787 1.5306765 1.5597679 1.6402258 1.7098191 1.7374001 1.7635850 1.7824902 1.8247197 1.8567381 1.8624561 1.9175983 1.9423936 1.9554704 2.0184749 2.0273550 2.0839754 2.0995323 2.1098312 2.2434613 2.2689909 2.3072901 2.3512438 2.3912853 2.4035307 2.4685919 2.5411971 2.5749612 2.6029005 2.6232161 2.6365192 2.6758940 2.6874001 2.7843199 2.8060019 2.8334522 2.8553944 2.8809646 2.9149266 2.9739447 2.9887493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.35000 58 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558070 -4.1557694 -4.1550681 -4.1550108 -4.1546797 -4.1540040 -1.6148316 -1.6139516 -0.7314229 -0.7151440 -0.6629555 -0.6491374 -0.6192488 -0.6092879 -0.4175190 -0.4031220 -0.3846264 -0.3803007 -0.3671183 -0.3561981 0.1831572 0.1882517 0.2407778 0.2616685 0.2729610 0.2877691 0.2936091 0.3080212 0.3319176 0.3326410 0.3842773 0.3904986 0.4396627 0.4477794 0.4739549 0.4877332 0.5000830 0.5252220 0.5327061 0.5352061 0.5485981 0.5541482 0.5581432 0.5844411 0.5952664 0.6123631 0.7100942 0.7555365 0.9474801 0.9488336 0.9520788 0.9607851 0.9655448 0.9664800 0.9678698 0.9684267 0.9715977 0.9765624 0.9781632 0.9789808 0.9810815 0.9903167 1.0876951 1.0993134 1.1120461 1.1631715 1.1803001 1.1820760 1.2060309 1.2123722 1.2247062 1.2342654 1.4253618 1.4336970 1.5280904 1.5710577 1.6049575 1.6730984 1.7278086 1.7548112 1.7788335 1.8120280 1.8181669 1.8647171 1.8916096 1.9284224 1.9561088 2.0196264 2.0479114 2.0943565 2.1302032 2.1354039 2.2617399 2.2795783 2.2894585 2.3145917 2.3418475 2.3663318 2.4595431 2.5581843 2.6178233 2.6289275 2.6362651 2.6447113 2.6777208 2.7058075 2.7721005 2.7970260 2.8547066 2.8693391 2.8911585 2.8963786 2.9445800 2.9978391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 2454.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.65000 0.45000 59 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558298 -4.1557752 -4.1550678 -4.1550321 -4.1546493 -4.1539865 -1.6159271 -1.6127713 -0.7406353 -0.7047206 -0.6682423 -0.6456578 -0.6256363 -0.6060313 -0.4113090 -0.4007324 -0.3907549 -0.3790434 -0.3683587 -0.3495726 0.1717675 0.1922597 0.2317307 0.2430321 0.2828925 0.2940821 0.3105785 0.3147892 0.3243783 0.3423855 0.3809156 0.4084541 0.4239369 0.4509333 0.4628966 0.4840531 0.4967898 0.5239529 0.5346697 0.5383857 0.5475173 0.5516701 0.5650419 0.5829047 0.5852526 0.6003690 0.6909700 0.7807037 0.9478883 0.9481590 0.9513736 0.9639459 0.9653064 0.9672379 0.9689020 0.9695864 0.9738361 0.9752935 0.9780911 0.9793959 0.9815488 0.9900247 1.0903510 1.0970250 1.1059432 1.1433566 1.1461756 1.2141170 1.2251235 1.2353650 1.2407884 1.2478767 1.4114048 1.4772358 1.5296155 1.5640360 1.6117887 1.6410250 1.6972797 1.7362547 1.7742632 1.8107365 1.8232709 1.8421603 1.9015261 1.9276467 1.9670126 2.0045142 2.0342801 2.0873735 2.1630715 2.1806700 2.1994988 2.2699277 2.2890105 2.3206861 2.3448093 2.3710189 2.4786364 2.5802288 2.5930940 2.6225151 2.6324848 2.6492576 2.7104760 2.7344109 2.7829256 2.8080404 2.8460353 2.8785795 2.9111618 2.9450864 2.9551427 2.9756804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5310.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6127.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2795.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.285 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.55000 60 MATRIX SIZE 927 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558188 -4.1557459 -4.1550837 -4.1549984 -4.1546358 -4.1539617 -1.6169397 -1.6118101 -0.7444228 -0.6909439 -0.6717045 -0.6479570 -0.6277651 -0.6047641 -0.4079041 -0.4028369 -0.3984044 -0.3795466 -0.3717346 -0.3473582 0.1631929 0.1989032 0.2260925 0.2360324 0.2901653 0.2981069 0.3134797 0.3194315 0.3407985 0.3550053 0.3593446 0.4087061 0.4216992 0.4395731 0.4701971 0.4914724 0.5037757 0.5237285 0.5327631 0.5438211 0.5510595 0.5512204 0.5689043 0.5702262 0.5827186 0.6106642 0.6742208 0.7980957 0.9469480 0.9484528 0.9498734 0.9631380 0.9662331 0.9681452 0.9694425 0.9721437 0.9753713 0.9762652 0.9774572 0.9788715 0.9850856 0.9904891 1.0745724 1.0799143 1.1115263 1.1175844 1.1315448 1.2194551 1.2299991 1.2357475 1.2439134 1.2685316 1.3736561 1.5257847 1.5360633 1.5591533 1.6253773 1.6350271 1.6716161 1.7270708 1.7563669 1.7817005 1.8519729 1.8802170 1.9186441 1.9367965 1.9650606 1.9872696 2.0097174 2.0755603 2.1228439 2.2008975 2.2204923 2.2463666 2.3069423 2.3369163 2.3446307 2.4493827 2.5067075 2.5415220 2.5980023 2.6037000 2.6185253 2.6819128 2.7266356 2.7613977 2.7827162 2.8164496 2.8486870 2.8619610 2.8887061 2.9155860 2.9429983 2.9780536 2.9951782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.938 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.65000 61 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558388 -4.1558116 -4.1551001 -4.1550696 -4.1547158 -4.1540403 -1.6177666 -1.6111508 -0.7425259 -0.6791943 -0.6737235 -0.6494940 -0.6278071 -0.6055274 -0.4084302 -0.4082396 -0.4023257 -0.3833769 -0.3776599 -0.3503774 0.1584447 0.2080898 0.2243366 0.2415029 0.2942384 0.3015267 0.3158378 0.3173313 0.3328442 0.3598489 0.3598627 0.4089336 0.4246267 0.4353518 0.4771319 0.4993966 0.5099350 0.5233121 0.5263082 0.5486823 0.5510756 0.5674597 0.5690858 0.5696191 0.5791336 0.6283814 0.6629158 0.8045382 0.9450859 0.9491557 0.9496555 0.9595315 0.9660367 0.9684821 0.9700945 0.9728637 0.9758317 0.9768752 0.9775678 0.9799294 0.9872380 0.9906812 1.0567338 1.0638045 1.1033664 1.1069979 1.1391400 1.2044609 1.2114079 1.2258704 1.2354350 1.2721379 1.3327368 1.5101437 1.5686213 1.5917749 1.6081085 1.6369706 1.6947784 1.7275544 1.7607007 1.7727429 1.8663589 1.9114502 1.9266094 1.9492914 1.9655327 1.9677510 2.0075135 2.0640173 2.0970901 2.1984324 2.2318284 2.2554782 2.3128616 2.3598723 2.3725965 2.5178794 2.5232146 2.5325933 2.5542208 2.6088582 2.6329288 2.6983014 2.7145140 2.7667989 2.7700781 2.7921451 2.8158227 2.8499472 2.8578802 2.8998382 2.9462856 2.9542970 2.9820606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5293.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6107.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2940.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.243 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.75000 62 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558349 -4.1557716 -4.1550605 -4.1550456 -4.1547145 -4.1540284 -1.6183008 -1.6108363 -0.7361902 -0.6837385 -0.6659918 -0.6431108 -0.6290105 -0.6083148 -0.4178786 -0.4122316 -0.4014792 -0.3879197 -0.3816041 -0.3577595 0.1583810 0.2187914 0.2261500 0.2550875 0.2881028 0.3001947 0.3071082 0.3195627 0.3249447 0.3533988 0.3651554 0.4208650 0.4243311 0.4523467 0.4734576 0.5023093 0.5115074 0.5263849 0.5325433 0.5519314 0.5533218 0.5622623 0.5709495 0.5764454 0.5810452 0.6570332 0.6594712 0.7981898 0.9424853 0.9503319 0.9507745 0.9543655 0.9655810 0.9667224 0.9702634 0.9726816 0.9753069 0.9777862 0.9781829 0.9825689 0.9857483 0.9913498 1.0451498 1.0554329 1.1007037 1.1129055 1.1455573 1.1734654 1.1894683 1.2071397 1.2161912 1.2607531 1.2993687 1.4909787 1.5627464 1.5901967 1.6325490 1.6631535 1.7303840 1.7378652 1.7744810 1.8026008 1.8630759 1.8922200 1.9297084 1.9503633 1.9727117 1.9924176 2.0191918 2.0545421 2.0877529 2.1847056 2.2523842 2.2780661 2.2946991 2.3774024 2.4030434 2.5114065 2.5219454 2.5543651 2.5723521 2.5824003 2.6616922 2.6817799 2.6916476 2.7041236 2.7393235 2.7887842 2.8198353 2.8501030 2.8557489 2.8960346 2.9234899 2.9458525 2.9755784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6855.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2812.502 Mflops Seclr4(Backtransform (CPU)) : 0.010 2524.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.65000 0.85000 63 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558611 -4.1557813 -4.1551349 -4.1550514 -4.1547630 -4.1540869 -1.6184524 -1.6108724 -0.7283549 -0.6904750 -0.6578289 -0.6398442 -0.6271177 -0.6128951 -0.4282781 -0.4177599 -0.3979832 -0.3899959 -0.3813551 -0.3662534 0.1627504 0.2284382 0.2315055 0.2658505 0.2743942 0.2887744 0.3037075 0.3211970 0.3254234 0.3482147 0.3623874 0.4069855 0.4450598 0.4727482 0.4755545 0.5054878 0.5152467 0.5312021 0.5335541 0.5426789 0.5519124 0.5635112 0.5682747 0.5763099 0.5959439 0.6612121 0.6893092 0.7802640 0.9406629 0.9458456 0.9519092 0.9528922 0.9623991 0.9666550 0.9701716 0.9705299 0.9736810 0.9773322 0.9785299 0.9825430 0.9879607 0.9922428 1.0382558 1.0538933 1.1031696 1.1209356 1.1368678 1.1473016 1.1792535 1.1910925 1.1944564 1.2450562 1.2818793 1.4798563 1.5312722 1.5837091 1.6610138 1.7060378 1.7497959 1.7657921 1.8016337 1.8331422 1.8498648 1.8862463 1.9169774 1.9401895 1.9798294 2.0214504 2.0337956 2.0588594 2.0745848 2.1692793 2.2172190 2.2829548 2.3342254 2.3896585 2.4304694 2.4853029 2.4919204 2.5246133 2.5815605 2.6029120 2.6291589 2.6396277 2.6668348 2.7128087 2.7462034 2.7790386 2.8320893 2.8495082 2.8645051 2.9071197 2.9224018 2.9585499 2.9799027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.65000 0.95000 64 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558464 -4.1557672 -4.1550998 -4.1550321 -4.1547660 -4.1540553 -1.6181749 -1.6112345 -0.7230557 -0.6954645 -0.6500861 -0.6414504 -0.6249855 -0.6182123 -0.4322291 -0.4227754 -0.3947635 -0.3919191 -0.3780955 -0.3694174 0.1701290 0.2325430 0.2397741 0.2529817 0.2802010 0.2841195 0.2948268 0.3208774 0.3244729 0.3481147 0.3592721 0.3859976 0.4589236 0.4801343 0.4965567 0.5133783 0.5176499 0.5237200 0.5288479 0.5438078 0.5461375 0.5587119 0.5672763 0.5726747 0.6213001 0.6617591 0.7158696 0.7548911 0.9406878 0.9419165 0.9528886 0.9535007 0.9598374 0.9667625 0.9690148 0.9698238 0.9727337 0.9770021 0.9789278 0.9804373 0.9929619 0.9948474 1.0365979 1.0561375 1.1028161 1.1055882 1.1275445 1.1427744 1.1744091 1.1810686 1.2033293 1.2302615 1.2842585 1.4805226 1.5011029 1.5739199 1.6973545 1.7263578 1.7632552 1.7824528 1.8161730 1.8412730 1.8484800 1.8968286 1.9198373 1.9274529 1.9863651 2.0066250 2.0531434 2.0695225 2.0815308 2.1304142 2.1927643 2.2933589 2.3523571 2.3666354 2.4285911 2.4495864 2.4946405 2.5358117 2.5634677 2.5843998 2.6064783 2.6318277 2.6836696 2.7145018 2.7601516 2.7815512 2.8097432 2.8704287 2.8737418 2.9162706 2.9530348 2.9782319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.15000 65 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558747 -4.1557631 -4.1551044 -4.1550175 -4.1547714 -4.1540533 -1.6186798 -1.6107698 -0.7245787 -0.6906694 -0.6570609 -0.6388007 -0.6237249 -0.6133786 -0.4373092 -0.4205813 -0.3978322 -0.3868374 -0.3831715 -0.3726951 0.1643157 0.2349864 0.2379025 0.2522760 0.2788590 0.2834153 0.3038203 0.3196005 0.3272604 0.3471491 0.3648309 0.4032281 0.4479220 0.4833834 0.4918774 0.5117964 0.5213655 0.5227831 0.5297061 0.5393396 0.5549140 0.5622828 0.5651322 0.5779535 0.5997403 0.6630558 0.7167161 0.7654788 0.9381117 0.9412300 0.9533601 0.9549195 0.9588442 0.9669996 0.9697009 0.9705729 0.9725933 0.9783165 0.9793004 0.9824956 0.9905223 0.9931301 1.0317490 1.0510428 1.1043358 1.1177845 1.1223780 1.1521991 1.1589635 1.1692690 1.2016606 1.2382037 1.2746659 1.4710500 1.5245300 1.5744277 1.6868401 1.7134093 1.7548147 1.7842229 1.7924582 1.8488385 1.8674474 1.8930321 1.9206241 1.9349631 1.9936310 2.0039725 2.0425937 2.0643241 2.0851757 2.1511575 2.1751581 2.2906776 2.3679469 2.4168815 2.4267283 2.4703907 2.5064363 2.5354140 2.5691171 2.5776709 2.6179527 2.6312913 2.6628164 2.7039823 2.7486336 2.7826548 2.8221918 2.8493637 2.8807104 2.8903492 2.9193366 2.9827849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1229.566 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.25000 66 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558495 -4.1558104 -4.1550845 -4.1550720 -4.1547529 -4.1540381 -1.6171876 -1.6119845 -0.7254797 -0.7046785 -0.6582539 -0.6475705 -0.6175839 -0.6115403 -0.4322767 -0.4130004 -0.3907339 -0.3805547 -0.3746914 -0.3684628 0.1734611 0.2154305 0.2473736 0.2642454 0.2686257 0.2726644 0.3071677 0.3177552 0.3217526 0.3399166 0.3550240 0.4066798 0.4325606 0.4747371 0.4923443 0.5040520 0.5193196 0.5248257 0.5330896 0.5359293 0.5460516 0.5516130 0.5622554 0.5825217 0.5890111 0.6810625 0.6942550 0.7524723 0.9436499 0.9465801 0.9522119 0.9561378 0.9607897 0.9674512 0.9681365 0.9695362 0.9714530 0.9768624 0.9790495 0.9817481 0.9856788 0.9915733 1.0467050 1.0860294 1.1103233 1.1469751 1.1478384 1.1656335 1.1721434 1.1791052 1.2009854 1.2390513 1.3192333 1.4977615 1.5037528 1.5633367 1.6654654 1.6941066 1.7447580 1.7500830 1.8115836 1.8174807 1.8834525 1.8975282 1.9224791 1.9357916 1.9841352 1.9885598 2.0222393 2.0629761 2.0902865 2.1230518 2.2052111 2.2743291 2.3378893 2.4072264 2.4279807 2.4539848 2.4799929 2.5356978 2.5521781 2.6064056 2.6309534 2.6557417 2.6644412 2.6682669 2.7453322 2.7806623 2.8017931 2.8663470 2.8732207 2.9057369 2.9548089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 1234.843 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.35000 67 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558276 -4.1557607 -4.1550680 -4.1550044 -4.1547330 -4.1540346 -1.6154693 -1.6134708 -0.7222413 -0.7194201 -0.6564693 -0.6537022 -0.6138378 -0.6130166 -0.4249541 -0.4083019 -0.3842908 -0.3794261 -0.3671089 -0.3642687 0.1820589 0.1975979 0.2526111 0.2603598 0.2753095 0.2800537 0.2882983 0.3074124 0.3259289 0.3422427 0.3599786 0.3986816 0.4332088 0.4632221 0.4824238 0.4976983 0.5103867 0.5264511 0.5310334 0.5395449 0.5427339 0.5476263 0.5609589 0.5854541 0.5908991 0.6451420 0.7257586 0.7316219 0.9470992 0.9483770 0.9519135 0.9575618 0.9631681 0.9666683 0.9675452 0.9686314 0.9712822 0.9769096 0.9779375 0.9792661 0.9834678 0.9905356 1.0678425 1.1057323 1.1209692 1.1415978 1.1732307 1.1820519 1.1890712 1.2013151 1.2141960 1.2230762 1.3714262 1.4649039 1.5228757 1.5565047 1.6397109 1.6971200 1.7218325 1.7575326 1.7819060 1.8230359 1.8571328 1.8714159 1.9245260 1.9322568 1.9507093 2.0122604 2.0438022 2.0791605 2.0981995 2.1116709 2.2428397 2.2751732 2.3069563 2.3729545 2.3795819 2.3914498 2.4567716 2.5422018 2.5966326 2.6172086 2.6312127 2.6570150 2.6661483 2.6838470 2.7808516 2.7877074 2.8048564 2.8496080 2.8763750 2.9079653 2.9855471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.75000 0.45000 68 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558162 -4.1557641 -4.1550533 -4.1549989 -4.1547025 -4.1540147 -1.6151184 -1.6137249 -0.7305417 -0.7137619 -0.6618760 -0.6485031 -0.6194893 -0.6100404 -0.4176316 -0.4083913 -0.3852928 -0.3803151 -0.3668513 -0.3574122 0.1825478 0.1914705 0.2406516 0.2628930 0.2714062 0.2872688 0.3007160 0.3055665 0.3304656 0.3348728 0.3760186 0.3844890 0.4458929 0.4467185 0.4753766 0.4920800 0.5003407 0.5284164 0.5343469 0.5373408 0.5454870 0.5525757 0.5667842 0.5814640 0.6055171 0.6126536 0.7070468 0.7553745 0.9478519 0.9487973 0.9518874 0.9585979 0.9651030 0.9667160 0.9676568 0.9684342 0.9727713 0.9758680 0.9776266 0.9789042 0.9826633 0.9902601 1.0905784 1.0932270 1.1059454 1.1564345 1.1630817 1.1896176 1.2050024 1.2154950 1.2211204 1.2277001 1.4094721 1.4315832 1.5359270 1.5631777 1.6285747 1.6740562 1.7332746 1.7605563 1.7840188 1.8138384 1.8222906 1.8578538 1.8919573 1.9419956 1.9528116 2.0152180 2.0537412 2.0895733 2.1179839 2.1326473 2.2519974 2.2724712 2.2989806 2.3274288 2.3579804 2.3658783 2.4843008 2.5439791 2.6027906 2.6092975 2.6414114 2.6476035 2.6753012 2.6972013 2.7867330 2.7977053 2.8419989 2.8717707 2.9037200 2.9099766 2.9735811 2.9833433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.938 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.55000 69 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558749 -4.1557928 -4.1550911 -4.1550767 -4.1546689 -4.1539842 -1.6167850 -1.6121336 -0.7361954 -0.7003120 -0.6650506 -0.6437133 -0.6259766 -0.6083743 -0.4136695 -0.4115218 -0.3933135 -0.3823344 -0.3717080 -0.3548402 0.1695632 0.2035010 0.2314984 0.2520470 0.2827036 0.2961226 0.3043961 0.3232360 0.3270246 0.3460112 0.3500374 0.4070251 0.4311773 0.4599527 0.4653549 0.4926651 0.5030184 0.5256701 0.5404386 0.5434774 0.5494410 0.5552047 0.5728666 0.5745444 0.5907354 0.6279326 0.6818908 0.7805312 0.9460992 0.9494702 0.9512550 0.9578628 0.9654174 0.9670576 0.9690207 0.9703872 0.9745658 0.9754297 0.9771157 0.9812773 0.9826367 0.9905665 1.0699319 1.0815527 1.1091666 1.1361104 1.1427072 1.1859507 1.2107110 1.2159018 1.2226343 1.2497008 1.3515712 1.4962851 1.5215288 1.5780131 1.6271877 1.6737559 1.7216291 1.7483724 1.7797097 1.8213678 1.8300505 1.8551851 1.8966449 1.9485039 1.9632497 2.0079117 2.0290629 2.0736349 2.1185847 2.1858994 2.2428352 2.2574010 2.2672103 2.3541614 2.3668877 2.4350511 2.5171610 2.5521236 2.5752201 2.5924345 2.6441092 2.6639842 2.6859604 2.7368886 2.7679171 2.7822624 2.8427129 2.8618832 2.8921752 2.9208629 2.9249273 2.9698116 2.9877855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5293.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6107.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2940.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.622 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.65000 70 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558445 -4.1557708 -4.1550643 -4.1550328 -4.1547246 -4.1540185 -1.6183008 -1.6108363 -0.7361904 -0.6837379 -0.6659920 -0.6431095 -0.6290119 -0.6083148 -0.4178784 -0.4122329 -0.4014787 -0.3879188 -0.3816043 -0.3577595 0.1583803 0.2187965 0.2261500 0.2550852 0.2881381 0.3001440 0.3071004 0.3195640 0.3249487 0.3534097 0.3651587 0.4208730 0.4243237 0.4523371 0.4734755 0.5023352 0.5115081 0.5263833 0.5324948 0.5519298 0.5531423 0.5624567 0.5711747 0.5763793 0.5808910 0.6569421 0.6595583 0.7981921 0.9424862 0.9503309 0.9507741 0.9543665 0.9655800 0.9667233 0.9702632 0.9726812 0.9753067 0.9777859 0.9781829 0.9825693 0.9857483 0.9913499 1.0451506 1.0554326 1.1007023 1.1129077 1.1455552 1.1734672 1.1894678 1.2071404 1.2161897 1.2607536 1.2993691 1.4909704 1.5627686 1.5901896 1.6325584 1.6631288 1.7303461 1.7379153 1.7744733 1.8026013 1.8630825 1.8922198 1.9297213 1.9503543 1.9726953 1.9924009 2.0192090 2.0545585 2.0877500 2.1847075 2.2523809 2.2780622 2.2946927 2.3773957 2.4030541 2.5114105 2.5219483 2.5543765 2.5723554 2.5823980 2.6616788 2.6817818 2.6916464 2.7041131 2.7393221 2.7887750 2.8198653 2.8500880 2.8557716 2.8960282 2.9234655 2.9458531 2.9755737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 116 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1259.505 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.75000 71 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558621 -4.1557668 -4.1550895 -4.1550429 -4.1547598 -4.1540641 -1.6194858 -1.6099286 -0.7317651 -0.6692349 -0.6660569 -0.6425603 -0.6292367 -0.6101189 -0.4250265 -0.4152203 -0.4076839 -0.3943213 -0.3909654 -0.3653396 0.1503519 0.2243373 0.2357642 0.2664496 0.2735134 0.3066600 0.3095152 0.3183447 0.3204757 0.3727584 0.3738814 0.4237014 0.4303767 0.4552522 0.4782470 0.5094916 0.5150022 0.5218574 0.5380911 0.5544157 0.5597760 0.5708077 0.5731887 0.5747458 0.5766269 0.6429093 0.6904368 0.8046514 0.9366093 0.9455093 0.9519072 0.9524525 0.9636871 0.9663591 0.9707591 0.9749946 0.9757300 0.9796007 0.9797486 0.9841382 0.9882447 0.9915674 1.0251378 1.0374946 1.0857793 1.1026595 1.1449956 1.1602275 1.1609745 1.1866152 1.2049786 1.2431342 1.2707724 1.4632171 1.5868714 1.6046707 1.6468095 1.6679226 1.7371887 1.7404580 1.7770771 1.8208386 1.8804221 1.9036117 1.9493863 1.9494722 1.9881924 2.0130985 2.0159571 2.0379303 2.0718381 2.1614250 2.2690522 2.2985018 2.3441573 2.3972055 2.4406106 2.4625931 2.5625166 2.5797502 2.5822125 2.6015835 2.6123951 2.6500479 2.6520760 2.7308554 2.7536827 2.7975591 2.8160033 2.8325654 2.8394511 2.8808192 2.9267427 2.9525337 2.9825247 2.9960883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 1256.698 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.85000 72 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558772 -4.1557836 -4.1551467 -4.1550374 -4.1547897 -4.1540981 -1.6201805 -1.6094646 -0.7256969 -0.6719004 -0.6565904 -0.6363774 -0.6300328 -0.6133704 -0.4350280 -0.4213239 -0.4075833 -0.3971650 -0.3951866 -0.3748767 0.1469909 0.2261534 0.2514770 0.2545132 0.2802904 0.3034555 0.3127051 0.3189768 0.3209102 0.3728528 0.3815420 0.4206111 0.4467733 0.4699316 0.4790344 0.5046109 0.5185419 0.5283828 0.5438822 0.5477926 0.5633901 0.5696857 0.5736184 0.5772053 0.5836944 0.6353841 0.7227689 0.7981438 0.9314526 0.9366462 0.9530565 0.9540127 0.9609358 0.9667220 0.9712623 0.9740654 0.9760230 0.9799566 0.9809972 0.9864447 0.9880515 0.9927359 1.0170536 1.0298677 1.0812178 1.1020749 1.1161729 1.1372743 1.1592105 1.1679196 1.1971389 1.2209967 1.2560570 1.4446772 1.5709419 1.6021584 1.6697749 1.7045205 1.7435072 1.7559531 1.7974995 1.8382676 1.8844910 1.8958558 1.9264068 1.9468796 1.9961190 2.0277087 2.0437055 2.0535719 2.0809152 2.1445918 2.2586792 2.3092300 2.3804431 2.4177347 2.4381261 2.4763432 2.5107642 2.5439085 2.5507060 2.6126668 2.6214125 2.6375635 2.6765674 2.7471882 2.7643582 2.7734085 2.7915211 2.8304517 2.8812907 2.9040916 2.9225535 2.9680895 2.9850805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 941 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 941 6 allocate phsc 0.0 MB dimensions 941 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6943.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5554.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2848.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 2523.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.75000 0.95000 73 MATRIX SIZE 941 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559263 -4.1558069 -4.1551457 -4.1550519 -4.1548128 -4.1540873 -1.6202793 -1.6094621 -0.7218042 -0.6769777 -0.6491126 -0.6357835 -0.6273206 -0.6170062 -0.4407941 -0.4273684 -0.4022898 -0.3968970 -0.3952153 -0.3808874 0.1489013 0.2311229 0.2415821 0.2609166 0.2887376 0.2959208 0.3092864 0.3181879 0.3210452 0.3713489 0.3807803 0.4110536 0.4607470 0.4832878 0.4889363 0.5032636 0.5157476 0.5271389 0.5361415 0.5529857 0.5576272 0.5680089 0.5753182 0.5777050 0.5984804 0.6331131 0.7477389 0.7803466 0.9303097 0.9314654 0.9541572 0.9543078 0.9584202 0.9670951 0.9714431 0.9725665 0.9741534 0.9801784 0.9812896 0.9835940 0.9917011 0.9951104 1.0158632 1.0308162 1.0846288 1.0930102 1.1019368 1.1305833 1.1523898 1.1570178 1.2065667 1.2177926 1.2400818 1.4399737 1.5581227 1.5834267 1.6971033 1.7287325 1.7545387 1.7699877 1.8291879 1.8348433 1.8759636 1.8860254 1.9123171 1.9320903 2.0018438 2.0169887 2.0576076 2.0722150 2.1280569 2.1420699 2.2045158 2.3243697 2.3924626 2.4269842 2.4295015 2.4427991 2.4972340 2.5252495 2.5467840 2.6110143 2.6165811 2.6528169 2.6863719 2.7231818 2.7440813 2.7659112 2.8084033 2.8572573 2.8693713 2.9232564 2.9456687 2.9842671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.771 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.15000 74 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559065 -4.1558041 -4.1551312 -4.1550550 -4.1548169 -4.1540930 -1.6205567 -1.6092293 -0.7221907 -0.6723473 -0.6541934 -0.6344816 -0.6261303 -0.6138194 -0.4447731 -0.4260690 -0.4048599 -0.3984664 -0.3949889 -0.3830390 0.1452464 0.2298540 0.2413105 0.2623372 0.2879633 0.2987856 0.3138891 0.3183810 0.3223107 0.3720443 0.3849653 0.4187463 0.4553415 0.4825671 0.4871400 0.5034760 0.5135482 0.5329208 0.5392815 0.5534020 0.5626451 0.5680919 0.5743374 0.5812304 0.5853242 0.6339682 0.7485930 0.7870265 0.9282882 0.9299046 0.9545705 0.9555159 0.9578770 0.9670901 0.9723496 0.9730378 0.9742576 0.9810222 0.9811573 0.9871691 0.9896131 0.9934720 1.0157257 1.0259812 1.0861925 1.0899242 1.0980183 1.1355029 1.1412827 1.1525605 1.2051824 1.2118911 1.2456957 1.4342182 1.5634200 1.5917119 1.6876441 1.7234462 1.7532105 1.7640204 1.8153780 1.8467817 1.8692796 1.8991200 1.9178620 1.9414603 2.0051312 2.0130274 2.0621526 2.0702332 2.1255713 2.1285973 2.2174705 2.3227837 2.4000025 2.4337880 2.4412619 2.4689556 2.5010261 2.5158198 2.5458784 2.5736806 2.6314276 2.6724533 2.7096949 2.7223163 2.7378047 2.7484562 2.8233456 2.8585440 2.8689586 2.9104254 2.9387076 2.9608961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.25000 75 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558676 -4.1557648 -4.1550903 -4.1550215 -4.1547751 -4.1540520 -1.6189423 -1.6105238 -0.7250850 -0.6889506 -0.6564963 -0.6413363 -0.6222013 -0.6121323 -0.4386366 -0.4196263 -0.3937580 -0.3918024 -0.3849576 -0.3737589 0.1607300 0.2364340 0.2378859 0.2532570 0.2770290 0.2829754 0.3107553 0.3193885 0.3275884 0.3455427 0.3698817 0.4131635 0.4413261 0.4795721 0.4941797 0.5054558 0.5210154 0.5269912 0.5296922 0.5446472 0.5528115 0.5637583 0.5662529 0.5819391 0.5860098 0.6626845 0.7159267 0.7715739 0.9383117 0.9401175 0.9534312 0.9549837 0.9592831 0.9671538 0.9702458 0.9708354 0.9727393 0.9786169 0.9798988 0.9840994 0.9882640 0.9925596 1.0285024 1.0526335 1.1020779 1.1141557 1.1305346 1.1471442 1.1663652 1.1692248 1.1914135 1.2401526 1.2683080 1.4664257 1.5452919 1.5709221 1.6776375 1.7033595 1.7468954 1.7836020 1.7917955 1.8529719 1.8751659 1.9005013 1.9233310 1.9289243 1.9777953 2.0135867 2.0450597 2.0671545 2.0802984 2.1518436 2.1792364 2.2963231 2.3670288 2.4274399 2.4566078 2.4722898 2.4918759 2.5453421 2.5631449 2.5879689 2.6195301 2.6345805 2.6680546 2.6976564 2.7178627 2.7792696 2.8257029 2.8500618 2.8784003 2.8839681 2.9310835 2.9730461 2.9973077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.35000 76 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558567 -4.1558294 -4.1551056 -4.1550506 -4.1547802 -4.1540670 -1.6169363 -1.6122432 -0.7243649 -0.7058768 -0.6551773 -0.6481912 -0.6188727 -0.6133840 -0.4305953 -0.4157635 -0.3885569 -0.3848056 -0.3724831 -0.3665627 0.1764691 0.2144562 0.2467969 0.2648270 0.2666573 0.2788128 0.2992104 0.3195481 0.3243137 0.3381241 0.3526656 0.3930761 0.4406613 0.4751705 0.4973239 0.5009116 0.5205287 0.5220134 0.5322120 0.5398814 0.5426395 0.5534681 0.5630989 0.5798594 0.6020596 0.6810673 0.6938574 0.7477592 0.9446892 0.9461444 0.9520193 0.9545882 0.9610264 0.9670976 0.9676834 0.9691278 0.9718612 0.9768533 0.9779035 0.9800074 0.9887161 0.9918403 1.0504895 1.0856338 1.1062247 1.1254063 1.1552680 1.1615616 1.1790033 1.1892334 1.1988742 1.2343013 1.3243757 1.4799542 1.5059743 1.5675505 1.6779145 1.6978492 1.7475524 1.7696489 1.7979660 1.8230495 1.8670735 1.8956327 1.9322701 1.9430180 1.9726794 1.9970162 2.0317639 2.0568411 2.0888519 2.1138038 2.2128468 2.2751426 2.3322581 2.3769045 2.4195781 2.4608754 2.4914889 2.5216129 2.5658993 2.5941315 2.6075250 2.6261264 2.6622577 2.7029963 2.7639793 2.7961346 2.8279100 2.8597955 2.8891019 2.9111692 2.9542397 2.9759147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 923 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 923 128 allocate hpanel 0.9 MB dimensions 923 128 allocate spanelus 0.9 MB dimensions 923 128 allocate slen 0.9 MB dimensions 923 128 allocate x2 0.9 MB dimensions 923 128 allocate legendre 11.7 MB dimensions 923 13 128 allocate al,bl (row) 0.3 MB dimensions 923 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 923 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 923 6 allocate phsc 0.0 MB dimensions 923 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5242.203 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5616.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2912.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 1213.999 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.45000 77 MATRIX SIZE 923 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558045 -4.1557112 -4.1550305 -4.1549543 -4.1547006 -4.1539879 -1.6147761 -1.6142602 -0.7189795 -0.7183384 -0.6545498 -0.6504173 -0.6171969 -0.6160210 -0.4228753 -0.4164149 -0.3875553 -0.3820995 -0.3647280 -0.3634552 0.1912665 0.1953247 0.2522353 0.2582178 0.2760339 0.2802573 0.2979796 0.3053975 0.3299304 0.3370614 0.3578301 0.3658424 0.4499338 0.4627015 0.4944218 0.5044477 0.5103798 0.5236330 0.5351135 0.5374534 0.5444649 0.5496058 0.5655492 0.5743985 0.6266786 0.6475932 0.7199282 0.7254641 0.9475370 0.9486408 0.9516495 0.9544344 0.9637944 0.9654152 0.9680169 0.9683803 0.9727313 0.9751473 0.9776760 0.9781993 0.9888070 0.9920030 1.0768951 1.0899227 1.1077276 1.1189042 1.1660705 1.1709997 1.1914050 1.2018021 1.2131054 1.2199269 1.3901087 1.4120889 1.5398916 1.5509854 1.6742061 1.7006648 1.7527502 1.7628970 1.8075251 1.8309997 1.8414596 1.8548897 1.9299421 1.9508095 1.9636232 2.0001862 2.0611459 2.0709574 2.0850709 2.0887371 2.2481427 2.2642162 2.3139482 2.3256549 2.4059096 2.4134650 2.5048823 2.5232801 2.5682302 2.5724676 2.5928440 2.6147029 2.6873612 2.7138343 2.8035391 2.8376006 2.8404679 2.8520544 2.9049055 2.9146943 2.9782801 2.9896436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2497.294 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.85000 0.55000 78 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558496 -4.1558109 -4.1550886 -4.1550398 -4.1547126 -4.1540092 -1.6164013 -1.6126907 -0.7264783 -0.7067915 -0.6572708 -0.6454508 -0.6219999 -0.6140455 -0.4217165 -0.4176807 -0.3911330 -0.3840870 -0.3692238 -0.3619850 0.1789839 0.2079799 0.2401473 0.2670412 0.2716419 0.2892244 0.2922972 0.3217421 0.3267164 0.3393320 0.3454175 0.3825830 0.4505617 0.4646285 0.4842551 0.5044993 0.5092630 0.5286042 0.5340153 0.5398233 0.5450824 0.5561547 0.5675211 0.5719260 0.6180236 0.6564618 0.6903333 0.7549254 0.9458375 0.9492310 0.9516203 0.9532027 0.9636772 0.9667825 0.9674501 0.9690147 0.9733216 0.9746740 0.9772991 0.9794593 0.9883040 0.9921897 1.0648410 1.0828551 1.1010807 1.1296359 1.1545158 1.1619843 1.1930647 1.2013867 1.2044875 1.2330253 1.3440460 1.4599497 1.5192510 1.5693817 1.6638953 1.7086299 1.7445788 1.7844457 1.8002046 1.8222458 1.8478048 1.8630605 1.8954177 1.9491646 1.9691020 2.0155487 2.0423804 2.0738588 2.0860322 2.1275474 2.2356407 2.2648325 2.3099724 2.3393266 2.4061615 2.4445855 2.4953571 2.5251049 2.5585863 2.5952148 2.6057302 2.6183996 2.6868246 2.7300013 2.7816882 2.7918104 2.8493509 2.8723863 2.8945301 2.9234605 2.9405486 2.9717508 2.9966933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6855.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2812.502 Mflops Seclr4(Backtransform (CPU)) : 0.010 2524.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.65000 79 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558831 -4.1558135 -4.1550887 -4.1550443 -4.1547905 -4.1540587 -1.6184524 -1.6108724 -0.7283553 -0.6904741 -0.6578292 -0.6398430 -0.6271191 -0.6128951 -0.4282776 -0.4177622 -0.3979817 -0.3899947 -0.3813556 -0.3662537 0.1627491 0.2284588 0.2314973 0.2658166 0.2744592 0.2887098 0.3037027 0.3212022 0.3254537 0.3481872 0.3623820 0.4070307 0.4450600 0.4727273 0.4755431 0.5055368 0.5152127 0.5311627 0.5335371 0.5427139 0.5518040 0.5635454 0.5684942 0.5762602 0.5958691 0.6612028 0.6893097 0.7802694 0.9406648 0.9458439 0.9519081 0.9528939 0.9623988 0.9666554 0.9701709 0.9705306 0.9736803 0.9773321 0.9785294 0.9825432 0.9879610 0.9922429 1.0382566 1.0538930 1.1031679 1.1209372 1.1368671 1.1473020 1.1792531 1.1910940 1.1944550 1.2450565 1.2818798 1.4798408 1.5312977 1.5837065 1.6610094 1.7060253 1.7497534 1.7658523 1.8016124 1.8331821 1.8498421 1.8862370 1.9169952 1.9401846 1.9797993 2.0214505 2.0338048 2.0588974 2.0745641 2.1692824 2.2172115 2.2829489 2.3342277 2.3896535 2.4304710 2.4853052 2.4919285 2.5246194 2.5815788 2.6029092 2.6291437 2.6396126 2.6668419 2.7128033 2.7462100 2.7790226 2.8320969 2.8495341 2.8644934 2.9071212 2.9223870 2.9585506 2.9798890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 1256.698 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.75000 80 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558969 -4.1557967 -4.1551086 -4.1550440 -4.1548033 -4.1540830 -1.6201805 -1.6094646 -0.7256972 -0.6718996 -0.6565909 -0.6363763 -0.6300341 -0.6133703 -0.4350279 -0.4213251 -0.4075827 -0.3971642 -0.3951865 -0.3748771 0.1469908 0.2261531 0.2514656 0.2545361 0.2802876 0.3034311 0.3127013 0.3189940 0.3209046 0.3728615 0.3815374 0.4206264 0.4467616 0.4699256 0.4790461 0.5046306 0.5185098 0.5283914 0.5438599 0.5477504 0.5633412 0.5698109 0.5737472 0.5771920 0.5835751 0.6353724 0.7227685 0.7981468 0.9314538 0.9366451 0.9530561 0.9540134 0.9609356 0.9667222 0.9712626 0.9740648 0.9760230 0.9799561 0.9809971 0.9864451 0.9880515 0.9927360 1.0170541 1.0298674 1.0812165 1.1020768 1.1161737 1.1372698 1.1592125 1.1679202 1.1971384 1.2209982 1.2560563 1.4446752 1.5709427 1.6021678 1.6697724 1.7044974 1.7435078 1.7559756 1.7974951 1.8382713 1.8844881 1.8958484 1.9264034 1.9468896 1.9960990 2.0277211 2.0437452 2.0535403 2.0809139 2.1445941 2.2586768 2.3092261 2.3804515 2.4177196 2.4381291 2.4763472 2.5107641 2.5439126 2.5507114 2.6126659 2.6214129 2.6375652 2.6765664 2.7471763 2.7643436 2.7734258 2.7915125 2.8304662 2.8812991 2.9040931 2.9225349 2.9680949 2.9850704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 942 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 942 6 allocate phsc 0.0 MB dimensions 942 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5970.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2932.972 Mflops Seclr4(Backtransform (CPU)) : 0.010 2551.171 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.85000 81 MATRIX SIZE 942 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559182 -4.1558396 -4.1551533 -4.1550897 -4.1548176 -4.1540994 -1.6213684 -1.6085620 -0.7210185 -0.6558551 -0.6557413 -0.6352597 -0.6290256 -0.6155319 -0.4424912 -0.4252111 -0.4184510 -0.4027397 -0.4018562 -0.3851965 0.1352155 0.2243669 0.2411361 0.2730739 0.2929426 0.3121923 0.3159158 0.3201818 0.3202267 0.3924770 0.3935994 0.4228876 0.4561282 0.4743849 0.4809063 0.5010342 0.5094511 0.5385261 0.5531106 0.5556117 0.5672259 0.5689647 0.5769730 0.5801684 0.5847174 0.6168702 0.7532257 0.8046852 0.9215974 0.9249120 0.9544950 0.9552304 0.9591349 0.9668020 0.9721510 0.9765206 0.9773322 0.9816841 0.9827410 0.9878409 0.9903407 0.9932003 1.0061715 1.0172149 1.0643194 1.0852622 1.0889242 1.1221326 1.1425174 1.1465323 1.1825084 1.2075847 1.2511709 1.4188528 1.5612234 1.6372905 1.6861043 1.7071045 1.7406838 1.7633948 1.7944014 1.8558311 1.8716917 1.9023313 1.9198307 1.9822233 2.0171758 2.0200896 2.0459219 2.0543444 2.1203278 2.1404402 2.2793764 2.3354609 2.4045528 2.4207741 2.4224806 2.4868130 2.4909103 2.5015435 2.5230224 2.6039106 2.6252033 2.6850618 2.7005831 2.7295220 2.8009918 2.8023046 2.8440298 2.8499439 2.8562863 2.8989194 2.9465008 2.9786165 2.9838197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 950 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 950 6 allocate phsc 0.0 MB dimensions 950 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6124.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2931.197 Mflops Seclr4(Backtransform (CPU)) : 0.020 1286.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.85000 0.95000 82 MATRIX SIZE 950 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559629 -4.1559118 -4.1552024 -4.1551216 -4.1548598 -4.1541348 -1.6218560 -1.6082165 -0.7178567 -0.6581394 -0.6469243 -0.6305332 -0.6297501 -0.6177981 -0.4486170 -0.4311714 -0.4183268 -0.4052223 -0.4021137 -0.3929930 0.1305250 0.2259504 0.2323822 0.2875604 0.3017334 0.3087690 0.3167130 0.3198566 0.3208295 0.3957559 0.4010601 0.4212605 0.4674770 0.4820865 0.4852467 0.4944654 0.5045572 0.5429946 0.5510079 0.5582930 0.5650116 0.5724697 0.5805595 0.5825750 0.5885211 0.6099056 0.7756833 0.7981324 0.9165703 0.9181755 0.9550247 0.9557925 0.9577489 0.9671546 0.9729975 0.9757067 0.9772686 0.9819826 0.9837140 0.9866472 0.9914369 0.9950920 1.0059850 1.0141372 1.0596968 1.0704302 1.0736583 1.1188443 1.1299121 1.1321419 1.1686011 1.2193337 1.2410991 1.4078724 1.5532390 1.6362069 1.6989347 1.7298279 1.7383543 1.7728710 1.8107364 1.8365541 1.8627073 1.9081276 1.9209028 1.9794714 2.0212970 2.0265636 2.0603075 2.0634060 2.1077781 2.1968993 2.2587312 2.3520327 2.3989479 2.4131797 2.4398501 2.4430929 2.4646454 2.4669112 2.5652863 2.6028942 2.6377838 2.6794400 2.7185953 2.7470720 2.7615070 2.8039769 2.8587289 2.8885643 2.9069812 2.9155924 2.9449820 2.9657202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 943 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 943 6 allocate phsc 0.0 MB dimensions 943 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6988.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5590.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3021.844 Mflops Seclr4(Backtransform (CPU)) : 0.020 1267.180 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.15000 83 MATRIX SIZE 943 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.1559429 -4.1559429 -4.1551703 -4.1551703 -4.1548195 -4.1540830 -1.6221086 -1.6080078 -0.7146880 -0.6425429 -0.6425429 -0.6420460 -0.6297497 -0.6297497 -0.4365371 -0.4292077 -0.4292077 -0.4045128 -0.4017596 -0.4017596 0.1284448 0.2278014 0.2278014 0.3090898 0.3096387 0.3096387 0.3101429 0.3160019 0.3160019 0.4070746 0.4070746 0.4185067 0.4771263 0.4771263 0.4814994 0.4992226 0.4992226 0.5365248 0.5513514 0.5513514 0.5723594 0.5780087 0.5780087 0.5796599 0.5962384 0.5962384 0.7902404 0.7902404 0.9150857 0.9150857 0.9559034 0.9559034 0.9593212 0.9663892 0.9703406 0.9817195 0.9823864 0.9823864 0.9861505 0.9867055 0.9867055 0.9897744 1.0072136 1.0072136 1.0518205 1.0724011 1.0724011 1.1253027 1.1253027 1.1318081 1.1460588 1.2299649 1.2299649 1.4028617 1.5535854 1.6700771 1.7092850 1.7092850 1.7170168 1.7999420 1.7999420 1.8248046 1.8865124 1.9136544 1.9136544 1.9800256 2.0212813 2.0212813 2.0634816 2.0634816 2.1158253 2.2405575 2.2405575 2.3603811 2.3678119 2.4197634 2.4241225 2.4241225 2.4787565 2.4787565 2.5958504 2.5958504 2.6428939 2.6795137 2.7010403 2.7010403 2.7575543 2.8007090 2.9021760 2.9021760 2.9336811 2.9336811 2.9758319 2.9758319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 947 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 947 6 allocate phsc 0.0 MB dimensions 947 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5661.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5661.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 2830.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 2555.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.25000 84 MATRIX SIZE 947 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559420 -4.1559276 -4.1551784 -4.1551474 -4.1548209 -4.1540940 -1.6212923 -1.6086274 -0.7171876 -0.6586042 -0.6464686 -0.6360913 -0.6330013 -0.6269395 -0.4306854 -0.4279494 -0.4161698 -0.4063456 -0.3967274 -0.3922372 0.1383116 0.2288956 0.2342498 0.2878372 0.2965605 0.3015167 0.3152276 0.3166296 0.3187276 0.3901496 0.3964499 0.4187095 0.4641804 0.4801951 0.4851810 0.5002491 0.5090875 0.5296054 0.5413314 0.5503936 0.5688956 0.5726337 0.5730513 0.5783530 0.5927552 0.6136994 0.7646297 0.7906144 0.9227734 0.9246183 0.9541691 0.9557345 0.9601839 0.9664342 0.9696230 0.9791322 0.9799245 0.9799573 0.9829722 0.9861577 0.9894732 0.9895894 1.0099003 1.0149192 1.0664293 1.0870060 1.0904876 1.1333210 1.1362524 1.1460653 1.1735038 1.2131427 1.2378252 1.4201198 1.5614667 1.6373187 1.6887745 1.7175233 1.7360484 1.7759451 1.8256531 1.8436413 1.8894685 1.8951492 1.9159023 1.9507823 1.9955717 2.0205590 2.0482942 2.0762382 2.1356557 2.1790139 2.2369470 2.3459532 2.3897634 2.4224203 2.4270856 2.4420163 2.4948226 2.4998864 2.5559597 2.5811325 2.6427822 2.6593647 2.6856489 2.7225291 2.7344385 2.7631254 2.8604923 2.8700633 2.9130227 2.9476538 2.9570228 2.9850150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 943 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 943 6 allocate phsc 0.0 MB dimensions 943 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6988.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5590.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2866.878 Mflops Seclr4(Backtransform (CPU)) : 0.020 1267.180 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.35000 85 MATRIX SIZE 943 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559321 -4.1558634 -4.1551687 -4.1550810 -4.1547916 -4.1540682 -1.6197962 -1.6098085 -0.7206924 -0.6790805 -0.6513330 -0.6363198 -0.6307687 -0.6236895 -0.4284232 -0.4194215 -0.4060638 -0.3965175 -0.3894608 -0.3803326 0.1540764 0.2358653 0.2435703 0.2598876 0.2815584 0.2896598 0.3126787 0.3168431 0.3226202 0.3645369 0.3784218 0.4126701 0.4502512 0.4833053 0.4916206 0.5040391 0.5186838 0.5230361 0.5284837 0.5490306 0.5570487 0.5617120 0.5701417 0.5708886 0.5980151 0.6414830 0.7330372 0.7783725 0.9352202 0.9360569 0.9519624 0.9553800 0.9613021 0.9663770 0.9690776 0.9744398 0.9759195 0.9765254 0.9816003 0.9840604 0.9895732 0.9909303 1.0257295 1.0295657 1.0929357 1.1063998 1.1171347 1.1406896 1.1576914 1.1668857 1.1949188 1.2248941 1.2399242 1.4517479 1.5650826 1.5854537 1.6758894 1.7136875 1.7590119 1.7707077 1.8430520 1.8473119 1.8893539 1.8929243 1.9024501 1.9304121 1.9597083 2.0114729 2.0440833 2.0976254 2.1075789 2.1547554 2.2051879 2.3215838 2.3873274 2.4087991 2.4365087 2.4414629 2.5072985 2.5341838 2.5476573 2.5760028 2.5865928 2.6546592 2.6821924 2.7060859 2.7211751 2.7612425 2.8361282 2.8577611 2.8863875 2.8931439 2.9750867 2.9998530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1229.566 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.45000 86 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558446 -4.1557965 -4.1550893 -4.1550166 -4.1547363 -4.1540004 -1.6178148 -1.6114766 -0.7216370 -0.6984577 -0.6566173 -0.6377638 -0.6280730 -0.6204331 -0.4238955 -0.4127543 -0.4045601 -0.3822454 -0.3780662 -0.3704978 0.1710724 0.2316698 0.2466221 0.2550031 0.2695865 0.2829777 0.3026699 0.3164623 0.3297243 0.3401765 0.3587502 0.3920549 0.4459084 0.4911053 0.4948597 0.5022972 0.5133958 0.5255709 0.5267128 0.5456313 0.5465649 0.5525076 0.5620106 0.5682153 0.6112307 0.6736586 0.6990132 0.7567426 0.9437913 0.9445611 0.9506395 0.9551526 0.9628999 0.9667834 0.9685594 0.9703057 0.9735711 0.9738097 0.9798958 0.9808827 0.9899410 0.9921159 1.0514085 1.0516677 1.1161738 1.1257739 1.1295102 1.1512993 1.1774941 1.1832819 1.1981605 1.2330571 1.2871217 1.4914821 1.5092417 1.5736979 1.6614339 1.7241638 1.7619441 1.8051679 1.8127461 1.8318430 1.8405590 1.9135375 1.9211751 1.9353001 1.9513883 2.0049889 2.0426454 2.0452722 2.1182323 2.1325696 2.2132973 2.2983038 2.3323992 2.3515696 2.4272372 2.4607578 2.4874487 2.5241468 2.5864174 2.5929724 2.5985355 2.6200662 2.6590202 2.6621226 2.7286881 2.8089028 2.8319227 2.8504203 2.8982745 2.9389735 2.9627434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6681.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5726.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2889.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 1219.045 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.55000 87 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558279 -4.1557480 -4.1550853 -4.1549720 -4.1547233 -4.1540374 -1.6155879 -1.6135120 -0.7177421 -0.7137843 -0.6611865 -0.6366844 -0.6279147 -0.6171959 -0.4207741 -0.4098555 -0.4037043 -0.3772364 -0.3663438 -0.3653758 0.1864442 0.2074367 0.2542158 0.2591349 0.2673118 0.2861866 0.2967533 0.3084470 0.3307793 0.3381507 0.3476197 0.3660928 0.4459672 0.4937354 0.4954179 0.5013772 0.5045070 0.5213649 0.5375618 0.5418686 0.5420473 0.5537237 0.5566980 0.5638840 0.6322731 0.6647468 0.7068971 0.7295942 0.9464570 0.9481497 0.9515758 0.9546518 0.9644633 0.9653098 0.9678958 0.9684682 0.9718453 0.9739713 0.9780629 0.9786557 0.9905803 0.9918993 1.0725560 1.0768960 1.1046074 1.1271049 1.1515106 1.1600929 1.1802629 1.2093541 1.2146528 1.2151066 1.3566230 1.4388842 1.5310105 1.5581532 1.6540670 1.7467823 1.7658081 1.7793297 1.8143883 1.8145847 1.8324668 1.8837168 1.9250241 1.9385350 1.9810389 2.0071847 2.0139498 2.0568205 2.1013791 2.1231860 2.2544206 2.2726697 2.2885272 2.3023364 2.4359812 2.4389130 2.4764692 2.5322370 2.5520882 2.5695317 2.5878184 2.6357155 2.6519006 2.7049089 2.7922815 2.8023102 2.8396784 2.8690326 2.9182500 2.9278412 2.9895485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6638.317 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5689.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2795.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 2427.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.65000 88 MATRIX SIZE 927 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558420 -4.1557821 -4.1551074 -4.1550584 -4.1546981 -4.1540052 -1.6157449 -1.6133591 -0.7235122 -0.7081220 -0.6637861 -0.6338351 -0.6290516 -0.6144034 -0.4234375 -0.4116297 -0.4024728 -0.3766110 -0.3677544 -0.3631055 0.1878408 0.2027399 0.2438971 0.2689383 0.2705319 0.2805181 0.2937873 0.3205860 0.3288545 0.3363305 0.3446933 0.3696278 0.4466473 0.4868003 0.4874224 0.5085179 0.5108544 0.5170018 0.5355843 0.5412747 0.5505857 0.5543241 0.5574640 0.5653849 0.6330505 0.6596729 0.6992726 0.7398330 0.9443232 0.9502837 0.9528790 0.9532647 0.9628603 0.9662719 0.9675330 0.9688866 0.9716597 0.9761293 0.9771072 0.9785517 0.9911512 0.9915772 1.0715939 1.0717681 1.1047639 1.1351558 1.1497424 1.1600774 1.1800634 1.1885310 1.2209744 1.2305912 1.3684734 1.4296595 1.5264871 1.5625185 1.6617565 1.7406069 1.7489493 1.7870581 1.7890602 1.8435842 1.8530473 1.8600877 1.8897184 1.9441852 1.9993055 2.0080900 2.0109519 2.0705831 2.1044542 2.1137510 2.2330647 2.2585007 2.3042670 2.3349861 2.4102317 2.4694891 2.4764701 2.5169849 2.5586586 2.5667554 2.5866544 2.6234706 2.6987566 2.7224358 2.7960963 2.8071639 2.8189337 2.8620057 2.9292565 2.9314412 2.9526757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2470.269 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.75000 89 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558620 -4.1557726 -4.1550843 -4.1550308 -4.1547623 -4.1540601 -1.6179598 -1.6113425 -0.7272718 -0.6931632 -0.6637253 -0.6307372 -0.6306153 -0.6125305 -0.4307591 -0.4168811 -0.4019086 -0.3816255 -0.3786935 -0.3669577 0.1692662 0.2233224 0.2343340 0.2613392 0.2782823 0.2878598 0.2944010 0.3211182 0.3295029 0.3475087 0.3515467 0.3978669 0.4491378 0.4784981 0.4788889 0.5137455 0.5200591 0.5236476 0.5341546 0.5342556 0.5576557 0.5598548 0.5630760 0.5729770 0.6064450 0.6690540 0.6907391 0.7688036 0.9399631 0.9472350 0.9523135 0.9538218 0.9610570 0.9668467 0.9690365 0.9699095 0.9724796 0.9779784 0.9779977 0.9820707 0.9908665 0.9912049 1.0454066 1.0512691 1.1130370 1.1276498 1.1316102 1.1542446 1.1689347 1.1709749 1.2129836 1.2430706 1.3006269 1.4871248 1.5030355 1.5784769 1.6715676 1.7196932 1.7573538 1.7660397 1.8116500 1.8171386 1.8620746 1.8705513 1.9136093 1.9456887 2.0015319 2.0146134 2.0201727 2.0434882 2.0976832 2.1686324 2.1828417 2.2710710 2.3545771 2.3939741 2.4163487 2.4812825 2.4842473 2.5230311 2.5782780 2.5943873 2.6002393 2.6360614 2.6894799 2.7308124 2.7497576 2.7922518 2.8140605 2.8322505 2.8830334 2.9050312 2.9229593 2.9664759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.85000 90 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558944 -4.1557738 -4.1551295 -4.1550422 -4.1548175 -4.1541021 -1.6199134 -1.6097047 -0.7257913 -0.6745971 -0.6608892 -0.6327668 -0.6287018 -0.6124871 -0.4382515 -0.4224669 -0.4050131 -0.3944317 -0.3915125 -0.3750958 0.1504860 0.2275531 0.2480661 0.2531214 0.2792738 0.3050342 0.3057433 0.3182094 0.3227287 0.3709567 0.3727982 0.4173111 0.4526287 0.4739290 0.4761334 0.5121437 0.5167981 0.5285905 0.5421846 0.5426261 0.5651832 0.5664355 0.5725646 0.5766951 0.5878333 0.6406768 0.7230131 0.7915299 0.9323347 0.9373706 0.9536308 0.9538246 0.9597510 0.9669927 0.9714215 0.9726242 0.9740908 0.9801930 0.9803086 0.9864554 0.9907844 0.9908684 1.0252296 1.0262215 1.0903019 1.1055136 1.1140737 1.1392958 1.1553282 1.1632982 1.2026159 1.2321803 1.2544411 1.4488430 1.5654890 1.5837761 1.6796116 1.7124006 1.7488457 1.7621278 1.7968283 1.8300461 1.8828663 1.8923637 1.9307030 1.9327197 2.0143685 2.0215491 2.0368304 2.0591009 2.0851420 2.1388193 2.2344874 2.3026720 2.3960323 2.4028491 2.4480278 2.4948431 2.4973617 2.5386938 2.5569644 2.5817808 2.6157220 2.6518014 2.6991800 2.7423423 2.7607205 2.7715322 2.7772777 2.8415946 2.8606624 2.8971202 2.9060225 2.9658737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 943 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 943 6 allocate phsc 0.0 MB dimensions 943 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5590.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5590.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2866.878 Mflops Seclr4(Backtransform (CPU)) : 0.010 2534.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.25000 91 MATRIX SIZE 943 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559294 -4.1559083 -4.1551702 -4.1551438 -4.1547805 -4.1540526 -1.6207878 -1.6090030 -0.7187485 -0.6573368 -0.6539375 -0.6394340 -0.6350621 -0.6248846 -0.4263408 -0.4192658 -0.4155656 -0.4023720 -0.3999091 -0.3855217 0.1440530 0.2276474 0.2411784 0.2745828 0.2937970 0.3064379 0.3064941 0.3179631 0.3181420 0.3872825 0.3876615 0.4171719 0.4607940 0.4773981 0.4804485 0.5090251 0.5099451 0.5254711 0.5375140 0.5421402 0.5687605 0.5690682 0.5763900 0.5787126 0.5905583 0.6193305 0.7485873 0.7904613 0.9275414 0.9303030 0.9546786 0.9549195 0.9608761 0.9661070 0.9691104 0.9787044 0.9791818 0.9803226 0.9813283 0.9868340 0.9884567 0.9890732 1.0112274 1.0199272 1.0737973 1.0976687 1.1009584 1.1347583 1.1500584 1.1543291 1.1886188 1.2061415 1.2401368 1.4311742 1.5655176 1.6270051 1.6937145 1.6998697 1.7404536 1.7841857 1.8005130 1.8751228 1.8832471 1.8973549 1.9128673 1.9276857 2.0031911 2.0216069 2.0519612 2.0551496 2.1413684 2.1508977 2.2408683 2.3308811 2.3941984 2.4185937 2.4342290 2.4416086 2.5044928 2.5137297 2.5385952 2.6109046 2.6135544 2.6451946 2.6540826 2.7306056 2.7530502 2.7553660 2.8273352 2.8867500 2.8993340 2.9283327 2.9630065 2.9718138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 938 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 938 6 allocate phsc 0.0 MB dimensions 938 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5894.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2974.031 Mflops Seclr4(Backtransform (CPU)) : 0.020 1253.778 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.35000 92 MATRIX SIZE 938 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559193 -4.1558681 -4.1551384 -4.1551199 -4.1547766 -4.1540371 -1.6196363 -1.6098900 -0.7226328 -0.6744982 -0.6557854 -0.6409767 -0.6330932 -0.6211174 -0.4238331 -0.4119376 -0.4047320 -0.3995396 -0.3929780 -0.3757786 0.1547158 0.2303796 0.2525634 0.2543077 0.2811264 0.2925724 0.3107119 0.3177811 0.3223771 0.3653296 0.3778199 0.4169430 0.4461166 0.4719114 0.4835000 0.5118438 0.5172709 0.5234793 0.5271538 0.5406190 0.5609003 0.5640279 0.5703890 0.5734568 0.5916446 0.6416444 0.7177987 0.7859237 0.9362112 0.9398220 0.9525497 0.9548401 0.9629675 0.9661552 0.9687405 0.9759400 0.9761152 0.9777170 0.9805112 0.9863271 0.9869611 0.9887602 1.0249546 1.0329758 1.0931251 1.1118185 1.1246431 1.1471455 1.1615944 1.1733211 1.1929436 1.2273485 1.2458407 1.4566212 1.5691335 1.5943820 1.6733403 1.6990225 1.7520113 1.7638588 1.8138182 1.8611621 1.8889426 1.8934901 1.9149031 1.9255314 1.9730414 2.0190774 2.0406112 2.0729779 2.0844934 2.1695795 2.2254155 2.3033317 2.3909276 2.4203304 2.4318405 2.4519172 2.4807330 2.5322800 2.5534361 2.5736740 2.6101809 2.6482873 2.6732990 2.6885686 2.7522307 2.7673710 2.8266992 2.8676934 2.8874618 2.9045828 2.9449032 2.9552671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6724.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.45000 93 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558517 -4.1557929 -4.1550911 -4.1550303 -4.1546819 -4.1539790 -1.6179923 -1.6112342 -0.7248681 -0.6943413 -0.6581167 -0.6442820 -0.6265624 -0.6186342 -0.4200971 -0.4060764 -0.4042678 -0.3840429 -0.3824636 -0.3680823 0.1673234 0.2292816 0.2381237 0.2666460 0.2738839 0.2781844 0.3079639 0.3180597 0.3305875 0.3387016 0.3619706 0.4082160 0.4369857 0.4725076 0.4879831 0.5064177 0.5167585 0.5194210 0.5290147 0.5397746 0.5530031 0.5586640 0.5600463 0.5678856 0.5988204 0.6716245 0.6836465 0.7709236 0.9436797 0.9471595 0.9508832 0.9553876 0.9649420 0.9666799 0.9683956 0.9718784 0.9735513 0.9750287 0.9798422 0.9827678 0.9868665 0.9888744 1.0484247 1.0566858 1.1191419 1.1287338 1.1445264 1.1525444 1.1788637 1.1822557 1.1997668 1.2408033 1.2836411 1.4910068 1.5383987 1.5675366 1.6574788 1.7031338 1.7419332 1.7896093 1.7950464 1.8479398 1.8697857 1.8868909 1.9138975 1.9278509 1.9617346 2.0051839 2.0356729 2.0612088 2.1045100 2.1575977 2.2210858 2.2773926 2.3342342 2.3828707 2.4267417 2.4571282 2.4904263 2.5200598 2.5536774 2.5876565 2.6356632 2.6437430 2.6492508 2.6959998 2.7244058 2.7608873 2.8308662 2.8653164 2.8812491 2.9427807 2.9570740 2.9610441 2.9826412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 936 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 936 6 allocate phsc 0.0 MB dimensions 936 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6833.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5857.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3037.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 1248.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.55000 94 MATRIX SIZE 936 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558619 -4.1558137 -4.1550940 -4.1550515 -4.1547181 -4.1540275 -1.6160621 -1.6129440 -0.7227131 -0.7113636 -0.6617259 -0.6446027 -0.6213137 -0.6173175 -0.4160922 -0.4071061 -0.3998941 -0.3769808 -0.3695657 -0.3641451 0.1796589 0.2078570 0.2482819 0.2602188 0.2719649 0.2885324 0.2954405 0.3090954 0.3286801 0.3433561 0.3488788 0.3875933 0.4383943 0.4751417 0.4888695 0.4929136 0.5147037 0.5228985 0.5239837 0.5434667 0.5480322 0.5545555 0.5589803 0.5651787 0.6106775 0.6499088 0.7036353 0.7475494 0.9466930 0.9490682 0.9519175 0.9560288 0.9658675 0.9663151 0.9680662 0.9686101 0.9714526 0.9743629 0.9781230 0.9796994 0.9869145 0.9887947 1.0735986 1.0815477 1.1169952 1.1442049 1.1554949 1.1690840 1.1803118 1.2032728 1.2156700 1.2258328 1.3465165 1.4721425 1.5266690 1.5625669 1.6333868 1.7342255 1.7429601 1.7701501 1.7991956 1.8136869 1.8441829 1.8658568 1.9190207 1.9334120 1.9748940 1.9996317 2.0223508 2.0853288 2.1214015 2.1277682 2.2476898 2.2618862 2.2924837 2.3273719 2.4002224 2.4426882 2.4641565 2.5439819 2.5600033 2.6044115 2.6070857 2.6378496 2.6541750 2.6972745 2.7511305 2.7989981 2.8333206 2.8538934 2.8993531 2.9247832 2.9581265 2.9905189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.65000 95 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558637 -4.1557757 -4.1551112 -4.1550229 -4.1547165 -4.1540354 -1.6148850 -1.6140650 -0.7233864 -0.7149571 -0.6649159 -0.6425237 -0.6209122 -0.6139868 -0.4174856 -0.4080382 -0.3984895 -0.3742334 -0.3654968 -0.3630305 0.1899650 0.1927372 0.2478068 0.2606329 0.2743125 0.2825903 0.2989926 0.3049284 0.3311822 0.3356551 0.3638334 0.3732166 0.4392682 0.4722438 0.4842184 0.4965652 0.5108544 0.5195352 0.5300289 0.5430762 0.5460834 0.5578183 0.5589373 0.5684841 0.6197522 0.6308409 0.7192933 0.7354540 0.9459297 0.9503297 0.9528005 0.9560983 0.9645284 0.9663983 0.9677475 0.9685770 0.9711008 0.9763468 0.9772511 0.9783530 0.9872180 0.9886638 1.0806735 1.0916481 1.1064404 1.1510231 1.1655725 1.1711516 1.1867506 1.1944872 1.2228694 1.2294806 1.4043567 1.4150797 1.5408372 1.5583565 1.6290540 1.7290649 1.7532472 1.7669764 1.7937524 1.8110181 1.8176822 1.8538816 1.9156265 1.9471161 1.9758631 2.0001674 2.0239540 2.0990268 2.1119806 2.1251948 2.2398446 2.2573286 2.2975976 2.3275955 2.3944166 2.4181769 2.4675481 2.5349252 2.5728840 2.5946597 2.6113927 2.6281352 2.6821774 2.7057088 2.7729879 2.8077204 2.8464697 2.8698617 2.8898584 2.9121293 2.9616448 2.9903296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2868.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 1256.698 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.75000 96 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558674 -4.1557946 -4.1551134 -4.1550685 -4.1547422 -4.1540383 -1.6168796 -1.6122003 -0.7294023 -0.7020008 -0.6660543 -0.6396740 -0.6230499 -0.6109212 -0.4244616 -0.4106532 -0.3987615 -0.3771956 -0.3734274 -0.3624132 0.1745279 0.2088485 0.2376912 0.2624441 0.2752379 0.2853592 0.2993989 0.3219100 0.3252218 0.3415499 0.3498831 0.3996337 0.4371418 0.4694590 0.4799953 0.5042672 0.5170332 0.5173300 0.5353932 0.5412542 0.5524967 0.5532629 0.5626976 0.5751318 0.5974625 0.6582081 0.6897999 0.7636570 0.9434117 0.9509804 0.9518593 0.9547011 0.9629833 0.9668365 0.9684666 0.9693049 0.9720980 0.9768826 0.9776552 0.9816189 0.9873882 0.9884366 1.0575222 1.0764529 1.1216131 1.1381495 1.1469085 1.1663635 1.1797958 1.1867054 1.2191858 1.2451739 1.3388066 1.4849239 1.5096999 1.5728384 1.6436140 1.7137621 1.7396895 1.7590802 1.7876976 1.8154987 1.8628929 1.8672149 1.8994661 1.9510969 1.9748711 1.9918445 2.0310903 2.0797343 2.1024110 2.1555765 2.2041270 2.2536899 2.3318059 2.3688047 2.4195307 2.4387338 2.4915915 2.5310147 2.5556601 2.6103517 2.6307136 2.6434505 2.6839331 2.7099771 2.7627683 2.7813114 2.8293239 2.8370992 2.8860996 2.9131704 2.9579150 2.9734992 2.9829576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5782.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1248.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.85000 97 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558621 -4.1557835 -4.1550876 -4.1550457 -4.1547711 -4.1540643 -1.6187173 -1.6106283 -0.7297038 -0.6858509 -0.6639771 -0.6373922 -0.6261665 -0.6103598 -0.4314063 -0.4163163 -0.4002382 -0.3875940 -0.3843784 -0.3667921 0.1596714 0.2288379 0.2301973 0.2653682 0.2716686 0.2913257 0.3085814 0.3194727 0.3270799 0.3484838 0.3672012 0.4168742 0.4379896 0.4689728 0.4759316 0.5118006 0.5181440 0.5250593 0.5345080 0.5435757 0.5570114 0.5639242 0.5672255 0.5774490 0.5845510 0.6608793 0.6902282 0.7857849 0.9389173 0.9461758 0.9523880 0.9534507 0.9618999 0.9668090 0.9705175 0.9709950 0.9736412 0.9785086 0.9791135 0.9862951 0.9872540 0.9890231 1.0356833 1.0489416 1.1070753 1.1173346 1.1353670 1.1593350 1.1659941 1.1778787 1.2046409 1.2507332 1.2803312 1.4747777 1.5514341 1.5761551 1.6596090 1.6953400 1.7414290 1.7626156 1.7841578 1.8336469 1.8638052 1.8908012 1.9254972 1.9451907 1.9785768 2.0134292 2.0308621 2.0571981 2.0793457 2.1617136 2.2171748 2.2778892 2.3571150 2.3933483 2.4476650 2.4883961 2.5053208 2.5456696 2.5632254 2.6154020 2.6203490 2.6465467 2.6823688 2.7033529 2.7521840 2.7565778 2.8276748 2.8386154 2.8609817 2.8881554 2.9130130 2.9542552 2.9844591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 938 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 938 6 allocate phsc 0.0 MB dimensions 938 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5894.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2974.031 Mflops Seclr4(Backtransform (CPU)) : 0.020 1253.778 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.25000 98 MATRIX SIZE 938 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558978 -4.1558777 -4.1551638 -4.1551064 -4.1547604 -4.1540535 -1.6196363 -1.6098900 -0.7226327 -0.6744987 -0.6557852 -0.6409772 -0.6330927 -0.6211173 -0.4238333 -0.4119374 -0.4047302 -0.3995411 -0.3929789 -0.3757782 0.1547159 0.2303800 0.2526089 0.2542505 0.2811244 0.2925930 0.3107196 0.3177701 0.3223805 0.3653166 0.3778252 0.4169380 0.4461206 0.4719392 0.4834729 0.5118608 0.5172125 0.5234991 0.5271653 0.5406230 0.5609252 0.5641213 0.5702942 0.5734146 0.5916632 0.6416532 0.7177985 0.7859217 0.9362099 0.9398233 0.9525495 0.9548399 0.9629678 0.9661551 0.9687405 0.9759405 0.9761154 0.9777165 0.9805114 0.9863269 0.9869612 0.9887600 1.0249540 1.0329763 1.0931256 1.1118159 1.1246452 1.1471486 1.1615921 1.1733195 1.1929451 1.2273472 1.2458413 1.4566226 1.5691334 1.5943763 1.6733378 1.6990349 1.7520368 1.7638252 1.8138135 1.8611680 1.8889566 1.8934845 1.9148939 1.9255373 1.9730461 2.0190677 2.0405996 2.0729967 2.0844892 2.1695727 2.2254190 2.3033353 2.3909313 2.4203301 2.4318426 2.4519081 2.4807322 2.5322718 2.5534477 2.5736792 2.6101763 2.6482706 2.6733109 2.6885718 2.7522199 2.7673833 2.8266986 2.8676853 2.8874619 2.9045959 2.9449057 2.9552586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.35000 99 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558673 -4.1558319 -4.1551165 -4.1550734 -4.1547356 -4.1540263 -1.6189320 -1.6103902 -0.7278380 -0.6723211 -0.6667251 -0.6404728 -0.6370864 -0.6166738 -0.4166566 -0.4060945 -0.4014998 -0.3954699 -0.3933768 -0.3669731 0.1586432 0.2275622 0.2365102 0.2682556 0.2753150 0.3003689 0.3012774 0.3196268 0.3222566 0.3644616 0.3668801 0.4168184 0.4388179 0.4634835 0.4738618 0.5040484 0.5191992 0.5257005 0.5280315 0.5387460 0.5565504 0.5616513 0.5708980 0.5805183 0.5855616 0.6490108 0.6878086 0.7908374 0.9405093 0.9465145 0.9526823 0.9534989 0.9656606 0.9657627 0.9687144 0.9754997 0.9766256 0.9778931 0.9782430 0.9832462 0.9878698 0.9881381 1.0339542 1.0429973 1.0983385 1.1172782 1.1396289 1.1620102 1.1689926 1.1892775 1.2003315 1.2431986 1.2612480 1.4747166 1.5589576 1.6018273 1.6625044 1.6836358 1.7501026 1.7565112 1.7860028 1.8343979 1.8817321 1.8985146 1.9080605 1.9467625 1.9965830 2.0124630 2.0255793 2.0462573 2.0695297 2.1917083 2.2378675 2.2747201 2.3569591 2.4209706 2.4316352 2.4550757 2.4840108 2.5104669 2.5369168 2.6085739 2.6368461 2.6459951 2.6593665 2.6932329 2.7433576 2.8267174 2.8274943 2.8684592 2.8763553 2.9016504 2.9187993 2.9322112 2.9980383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5293.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6107.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2861.343 Mflops Seclr4(Backtransform (CPU)) : 0.010 2465.243 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.45000 100 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558530 -4.1557792 -4.1550847 -4.1550369 -4.1546468 -4.1539487 -1.6177864 -1.6112836 -0.7319375 -0.6883007 -0.6651402 -0.6444473 -0.6320684 -0.6134450 -0.4114727 -0.4034590 -0.4007973 -0.3861245 -0.3835913 -0.3601443 0.1652433 0.2192422 0.2302370 0.2597995 0.2849174 0.2942912 0.3040704 0.3200416 0.3305614 0.3418237 0.3615289 0.4165024 0.4280664 0.4578424 0.4746785 0.4995206 0.5098579 0.5246855 0.5319413 0.5407992 0.5525708 0.5573790 0.5641742 0.5750500 0.5904510 0.6547900 0.6683896 0.7853845 0.9450114 0.9498192 0.9521109 0.9554268 0.9660147 0.9683523 0.9686652 0.9729598 0.9743583 0.9764118 0.9784664 0.9818512 0.9854678 0.9873594 1.0546288 1.0623280 1.1153810 1.1266074 1.1401731 1.1756435 1.1894197 1.2006708 1.2160209 1.2470785 1.3009514 1.5012864 1.5425909 1.5752852 1.6641355 1.6681656 1.7310040 1.7575094 1.7753888 1.8339748 1.8555464 1.8814339 1.9143552 1.9419043 1.9657745 1.9977233 2.0507491 2.0542073 2.0921099 2.1959325 2.2353063 2.2460779 2.3022947 2.3936130 2.4153872 2.4734675 2.4915954 2.5075559 2.5223663 2.6018535 2.6390941 2.6534470 2.6911290 2.7181223 2.7388229 2.8083686 2.8222274 2.8455442 2.8766198 2.9105350 2.9370371 2.9661549 2.9712575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.55000 101 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558695 -4.1558522 -4.1551391 -4.1551030 -4.1547008 -4.1540195 -1.6163522 -1.6125138 -0.7318523 -0.7057812 -0.6623636 -0.6485893 -0.6246358 -0.6124348 -0.4076612 -0.4042737 -0.3964682 -0.3812141 -0.3716602 -0.3570774 0.1735628 0.2033021 0.2374486 0.2575489 0.2726787 0.3005262 0.3019545 0.3110575 0.3262577 0.3494575 0.3530148 0.4071802 0.4287387 0.4560344 0.4792104 0.4890337 0.5041719 0.5224883 0.5319009 0.5406939 0.5487689 0.5543612 0.5615557 0.5696486 0.5966545 0.6248746 0.6942726 0.7692796 0.9471575 0.9489913 0.9534696 0.9576299 0.9662059 0.9675738 0.9691330 0.9697739 0.9726471 0.9753301 0.9775827 0.9808954 0.9822189 0.9867350 1.0762865 1.0908418 1.1239447 1.1428111 1.1480341 1.1791639 1.1985341 1.2152083 1.2299750 1.2373024 1.3539839 1.5043284 1.5277367 1.5512641 1.6334500 1.6964457 1.7174802 1.7437406 1.7775910 1.8192987 1.8392123 1.8770343 1.8935029 1.9220221 1.9686481 2.0071944 2.0486558 2.0855002 2.1378516 2.1615310 2.2260265 2.2488483 2.2651396 2.3518506 2.3773191 2.4330066 2.4818008 2.5368636 2.5607020 2.6047408 2.6291286 2.6346939 2.7023005 2.7599232 2.7699289 2.7740788 2.8156945 2.8287694 2.8870273 2.8950453 2.9353948 2.9717113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 1237.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.65000 102 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558336 -4.1558000 -4.1550948 -4.1550473 -4.1546747 -4.1540006 -1.6147991 -1.6139893 -0.7263463 -0.7195219 -0.6610284 -0.6505672 -0.6172887 -0.6137301 -0.4108395 -0.4039120 -0.3915694 -0.3794036 -0.3641667 -0.3585734 0.1833476 0.1903770 0.2476701 0.2587520 0.2693860 0.2838726 0.2993708 0.3036439 0.3329718 0.3367422 0.3806942 0.3888752 0.4355147 0.4538581 0.4780984 0.4846908 0.5094792 0.5219767 0.5225761 0.5385329 0.5528862 0.5540004 0.5597168 0.5725298 0.6013580 0.6080242 0.7223204 0.7454317 0.9472726 0.9496739 0.9541808 0.9581166 0.9661930 0.9668672 0.9680440 0.9687518 0.9717438 0.9767373 0.9776033 0.9793210 0.9821405 0.9864875 1.0926760 1.1014058 1.1171815 1.1677266 1.1726593 1.1818187 1.1880672 1.1994527 1.2344408 1.2376355 1.4124730 1.4440950 1.5377929 1.5558701 1.6107612 1.6989200 1.7344944 1.7542452 1.7732657 1.7854319 1.8163575 1.8519257 1.9228695 1.9434988 1.9651972 2.0064991 2.0460978 2.1012104 2.1347060 2.1400210 2.2409227 2.2535389 2.2732212 2.3212267 2.3548696 2.4048028 2.4662414 2.5470492 2.5911068 2.6148462 2.6255869 2.6337932 2.6922926 2.7390192 2.7748174 2.7886751 2.8344049 2.8517028 2.8840410 2.9042118 2.9428791 2.9877888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.75000 103 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558588 -4.1557971 -4.1551095 -4.1550479 -4.1547146 -4.1540315 -1.6155815 -1.6132859 -0.7279297 -0.7157112 -0.6618332 -0.6486564 -0.6169073 -0.6117742 -0.4180334 -0.4059682 -0.3912597 -0.3778143 -0.3661496 -0.3603321 0.1798497 0.1954330 0.2470603 0.2598791 0.2666546 0.2917360 0.2938217 0.3056143 0.3272898 0.3439366 0.3642727 0.4024578 0.4305951 0.4594663 0.4799261 0.4879167 0.5165167 0.5224095 0.5243752 0.5411329 0.5417860 0.5556389 0.5627537 0.5784413 0.5900539 0.6270689 0.7170812 0.7483957 0.9462701 0.9499243 0.9536476 0.9565231 0.9646803 0.9670222 0.9680192 0.9686423 0.9720294 0.9771300 0.9772792 0.9806958 0.9831102 0.9864436 1.0746537 1.1111785 1.1192563 1.1518241 1.1606454 1.1779219 1.1870787 1.2107559 1.2268306 1.2369832 1.3831424 1.4704586 1.5254204 1.5536983 1.6273739 1.7034297 1.7159278 1.7515870 1.7812308 1.7993279 1.8245717 1.8593740 1.9300061 1.9507269 1.9657978 1.9851504 2.0492779 2.0940215 2.1114232 2.1429999 2.2313901 2.2451939 2.2996283 2.3592915 2.3657665 2.4086247 2.4692892 2.5435409 2.5969023 2.6095737 2.6314789 2.6499876 2.6873738 2.7323664 2.7621041 2.7842400 2.8086700 2.8474496 2.8936278 2.9156109 2.9401076 2.9862005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6267.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2858.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 2508.023 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.85000 104 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558510 -4.1557966 -4.1550767 -4.1550605 -4.1547587 -4.1540519 -1.6171289 -1.6119436 -0.7305635 -0.7022404 -0.6619125 -0.6444208 -0.6215487 -0.6100016 -0.4246605 -0.4122944 -0.3923258 -0.3821139 -0.3744561 -0.3615539 0.1707227 0.2106115 0.2370282 0.2623150 0.2740995 0.2852963 0.3059966 0.3204757 0.3226641 0.3404714 0.3555990 0.4099863 0.4307316 0.4664827 0.4799413 0.4955172 0.5182827 0.5260216 0.5332831 0.5374110 0.5515767 0.5530310 0.5674529 0.5817241 0.5849666 0.6565235 0.6879730 0.7690221 0.9442926 0.9498818 0.9524901 0.9540968 0.9633927 0.9671880 0.9689041 0.9694995 0.9727770 0.9770681 0.9778069 0.9820674 0.9865317 0.9875405 1.0551384 1.0829400 1.1228251 1.1289245 1.1440334 1.1693172 1.1913335 1.1939133 1.2137521 1.2449560 1.3285657 1.5017447 1.5134970 1.5630174 1.6670453 1.6696099 1.7397649 1.7531708 1.7806354 1.8236700 1.8631720 1.8693719 1.9256813 1.9327544 1.9569582 2.0009530 2.0496724 2.0727163 2.0910379 2.1565181 2.2136695 2.2581294 2.3158493 2.3838864 2.3990328 2.4634900 2.4977617 2.5356796 2.5670230 2.6064904 2.6322916 2.6586625 2.6861595 2.7119471 2.7499384 2.7732561 2.7993535 2.8629953 2.8943474 2.9038247 2.9374970 2.9637323 2.9754843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2491.938 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.25000 105 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558425 -4.1557907 -4.1551099 -4.1550221 -4.1546796 -4.1539821 -1.6179923 -1.6112342 -0.7248677 -0.6943420 -0.6581164 -0.6442828 -0.6265616 -0.6186341 -0.4200970 -0.4060745 -0.4042691 -0.3840441 -0.3824637 -0.3680819 0.1673244 0.2292742 0.2381281 0.2665900 0.2739195 0.2782146 0.3079692 0.3180580 0.3306002 0.3386840 0.3619689 0.4082002 0.4369870 0.4725737 0.4879304 0.5064228 0.5167588 0.5192552 0.5291456 0.5398577 0.5529721 0.5587062 0.5600810 0.5677473 0.5988534 0.6716395 0.6836374 0.7709199 0.9436776 0.9471622 0.9508825 0.9553869 0.9649425 0.9666795 0.9683959 0.9718783 0.9735519 0.9750284 0.9798425 0.9827679 0.9868662 0.9888742 1.0484241 1.0566861 1.1191424 1.1287322 1.1445287 1.1525440 1.1788602 1.1822575 1.1997685 1.2408033 1.2836402 1.4910166 1.5383842 1.5675354 1.6574814 1.7031394 1.7419531 1.7895394 1.7950925 1.8479430 1.8697780 1.8868998 1.9138759 1.9278665 1.9617447 2.0051920 2.0356637 2.0611942 2.1045176 2.1575954 2.2210861 2.2773990 2.3342407 2.3828764 2.4267248 2.4571226 2.4904298 2.5200522 2.5536662 2.5876771 2.6356717 2.6437397 2.6492596 2.6959757 2.7244228 2.7608822 2.8308634 2.8653226 2.8812439 2.9427858 2.9570779 2.9610410 2.9826418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5293.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6107.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2940.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.622 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.35000 106 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558401 -4.1557812 -4.1551199 -4.1550116 -4.1546520 -4.1539446 -1.6177864 -1.6112836 -0.7319373 -0.6883011 -0.6651401 -0.6444485 -0.6320672 -0.6134449 -0.4114728 -0.4034593 -0.4007959 -0.3861252 -0.3835916 -0.3601443 0.1652442 0.2192384 0.2302372 0.2597984 0.2848656 0.2943637 0.3040744 0.3200306 0.3305999 0.3417665 0.3615371 0.4164970 0.4280697 0.4578779 0.4746383 0.4995268 0.5098710 0.5246200 0.5319487 0.5408047 0.5526588 0.5574196 0.5641121 0.5749787 0.5904977 0.6547948 0.6683858 0.7853825 0.9450104 0.9498209 0.9521099 0.9554265 0.9660152 0.9683524 0.9686652 0.9729595 0.9743591 0.9764116 0.9784665 0.9818506 0.9854682 0.9873592 1.0546280 1.0623286 1.1153815 1.1266055 1.1401749 1.1756415 1.1894212 1.2006702 1.2160222 1.2470784 1.3009506 1.5012961 1.5425799 1.5752793 1.6641395 1.6681676 1.7310480 1.7574335 1.7754238 1.8339864 1.8555339 1.8814178 1.9143662 1.9419094 1.9657800 1.9977355 2.0507279 2.0541949 2.0921213 2.1959302 2.2352921 2.2460989 2.3023059 2.3935983 2.4153886 2.4734711 2.4915977 2.5075512 2.5223536 2.6018718 2.6390765 2.6534445 2.6911550 2.7181282 2.7388065 2.8083741 2.8222231 2.8455371 2.8766166 2.9105381 2.9370319 2.9661731 2.9712623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 925 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 925 128 allocate hpanel 0.9 MB dimensions 925 128 allocate spanelus 0.9 MB dimensions 925 128 allocate slen 0.9 MB dimensions 925 128 allocate x2 0.9 MB dimensions 925 128 allocate legendre 11.7 MB dimensions 925 13 128 allocate al,bl (row) 0.3 MB dimensions 925 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 925 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 925 6 allocate phsc 0.0 MB dimensions 925 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5276.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5653.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2852.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1229.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.45000 107 MATRIX SIZE 925 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558112 -4.1557777 -4.1550865 -4.1550107 -4.1546212 -4.1539401 -1.6172449 -1.6116367 -0.7380962 -0.6836960 -0.6765357 -0.6419374 -0.6349141 -0.6095878 -0.4051812 -0.4018224 -0.3991010 -0.3827368 -0.3793599 -0.3535813 0.1657404 0.2080512 0.2276588 0.2479940 0.2936189 0.2954855 0.3102896 0.3202200 0.3393318 0.3442217 0.3527977 0.4169106 0.4208576 0.4500485 0.4683926 0.4911444 0.5037307 0.5240835 0.5338752 0.5491417 0.5510550 0.5557236 0.5607406 0.5812113 0.5819344 0.6266287 0.6716119 0.7911882 0.9469761 0.9497572 0.9508439 0.9595487 0.9657150 0.9689809 0.9706959 0.9735409 0.9737648 0.9763564 0.9770205 0.9794313 0.9868352 0.9870955 1.0686815 1.0694570 1.1148873 1.1224589 1.1369348 1.2046366 1.2082850 1.2214950 1.2277462 1.2496178 1.3345810 1.5181286 1.5211328 1.5998476 1.6208583 1.6784197 1.6981362 1.7418490 1.7768244 1.7888288 1.8498074 1.8744235 1.9152044 1.9673636 1.9809587 1.9880220 1.9941501 2.0886548 2.1021224 2.2161682 2.2277389 2.2426953 2.2616570 2.3625989 2.4318175 2.4566632 2.4761301 2.5118502 2.5282236 2.5991401 2.6226498 2.6818851 2.6938580 2.7608342 2.7766842 2.7862464 2.8517707 2.8604111 2.8737560 2.9159887 2.9280759 2.9898902 2.9957771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.55000 108 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558416 -4.1558146 -4.1551083 -4.1550501 -4.1546346 -4.1539596 -1.6164541 -1.6122788 -0.7400591 -0.6970920 -0.6717562 -0.6441964 -0.6304867 -0.6079414 -0.4018227 -0.3996015 -0.3988812 -0.3804773 -0.3717207 -0.3505869 0.1692628 0.1981614 0.2300746 0.2432756 0.2838789 0.2984926 0.3110767 0.3208653 0.3250023 0.3520469 0.3634520 0.4153318 0.4167519 0.4507424 0.4655623 0.4877875 0.4992948 0.5251995 0.5316297 0.5400975 0.5489402 0.5555380 0.5600523 0.5731925 0.5859993 0.6084825 0.6849867 0.7853064 0.9479768 0.9486313 0.9516042 0.9619188 0.9659006 0.9683179 0.9694969 0.9711841 0.9751864 0.9755962 0.9772586 0.9784893 0.9844163 0.9863207 1.0804061 1.0921861 1.1238772 1.1279230 1.1327706 1.2133466 1.2207319 1.2335899 1.2430542 1.2438373 1.3764147 1.5070990 1.5303876 1.5607025 1.6365585 1.6584246 1.6805959 1.7355131 1.7583027 1.8142210 1.8313652 1.8598615 1.9124596 1.9292853 1.9658842 2.0070598 2.0307843 2.0900712 2.1412430 2.1984972 2.2091621 2.2327554 2.2643776 2.3193318 2.4046017 2.4323329 2.4809618 2.5214042 2.5580893 2.5877355 2.6355641 2.6630754 2.7309186 2.7707371 2.7833248 2.7989550 2.8329049 2.8444855 2.8872078 2.9060129 2.9642894 2.9779586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 936 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 936 6 allocate phsc 0.0 MB dimensions 936 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6307.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2955.048 Mflops Seclr4(Backtransform (CPU)) : 0.020 1259.388 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.65000 109 MATRIX SIZE 936 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558390 -4.1558283 -4.1551061 -4.1550583 -4.1546336 -4.1539746 -1.6155151 -1.6131660 -0.7365742 -0.7113063 -0.6650752 -0.6481022 -0.6233648 -0.6088212 -0.4054720 -0.3994054 -0.3919384 -0.3823195 -0.3654332 -0.3520337 0.1755500 0.1907302 0.2370835 0.2499184 0.2722905 0.2980735 0.2996823 0.3080298 0.3276924 0.3450067 0.3853140 0.4085087 0.4241717 0.4485487 0.4717291 0.4810865 0.4985599 0.5251573 0.5305410 0.5369961 0.5401489 0.5501757 0.5632086 0.5748420 0.5906516 0.5993377 0.7048699 0.7688188 0.9479890 0.9484986 0.9532572 0.9613309 0.9662343 0.9667291 0.9685593 0.9697608 0.9741416 0.9755587 0.9784315 0.9785958 0.9812329 0.9856472 1.0928018 1.1083470 1.1201925 1.1484000 1.1522059 1.2025292 1.2131275 1.2177157 1.2479709 1.2492381 1.4171359 1.4812916 1.5276297 1.5393122 1.6276308 1.6605534 1.6938826 1.7400602 1.7580184 1.8058173 1.8178448 1.8543708 1.9012336 1.9302207 1.9604847 2.0285438 2.0542431 2.0929724 2.1604651 2.1756153 2.1997741 2.2363564 2.2761882 2.2804861 2.3873844 2.3981147 2.4782617 2.5437728 2.5869469 2.5962408 2.6358438 2.6505446 2.7294132 2.7595312 2.7726819 2.8021443 2.8356031 2.8433711 2.8854385 2.9451709 2.9603839 2.9811793 2.9996801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6789.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 1243.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.75000 110 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558255 -4.1558071 -4.1550843 -4.1550493 -4.1546884 -4.1540283 -1.6145232 -1.6142231 -0.7280424 -0.7214450 -0.6586724 -0.6529913 -0.6161571 -0.6118903 -0.4117416 -0.4047134 -0.3846067 -0.3832811 -0.3623115 -0.3578375 0.1841420 0.1857866 0.2474631 0.2592423 0.2679951 0.2797106 0.2978469 0.3048045 0.3347758 0.3354763 0.3897851 0.3943725 0.4380296 0.4430418 0.4767222 0.4824206 0.5072533 0.5217564 0.5300102 0.5336365 0.5439527 0.5493577 0.5678981 0.5791599 0.5944971 0.6016562 0.7267377 0.7447644 0.9480991 0.9488806 0.9542822 0.9578894 0.9663792 0.9665121 0.9679107 0.9681579 0.9734125 0.9759286 0.9787152 0.9788220 0.9816523 0.9857630 1.0944672 1.1031995 1.1276075 1.1574542 1.1725033 1.1878871 1.1968123 1.2062256 1.2378010 1.2410749 1.4324735 1.4414905 1.5282688 1.5459899 1.6318558 1.6631075 1.7264766 1.7487949 1.7697027 1.7819550 1.8191612 1.8421250 1.9372773 1.9463604 1.9531829 2.0076507 2.0633132 2.0928352 2.1342866 2.1357192 2.2414437 2.2552876 2.2864268 2.2926897 2.3677998 2.3823904 2.4846370 2.5384910 2.6030304 2.6066966 2.6388904 2.6550456 2.7056191 2.7243070 2.7743262 2.7899599 2.8301361 2.8473298 2.9119046 2.9299547 2.9388945 2.9916971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.85000 111 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558330 -4.1557625 -4.1550845 -4.1550135 -4.1546773 -4.1540089 -1.6153441 -1.6135591 -0.7264072 -0.7166851 -0.6575076 -0.6514601 -0.6166126 -0.6123612 -0.4177915 -0.4128525 -0.3851042 -0.3810297 -0.3655511 -0.3609639 0.1822559 0.1950203 0.2474380 0.2597574 0.2697715 0.2885463 0.2960093 0.3040674 0.3293187 0.3405884 0.3644227 0.3901869 0.4391532 0.4551267 0.4843498 0.4886504 0.5131688 0.5212690 0.5315954 0.5412897 0.5441430 0.5497670 0.5717802 0.5781687 0.6005888 0.6256893 0.7169319 0.7449102 0.9474811 0.9492138 0.9538588 0.9546271 0.9646925 0.9668097 0.9675447 0.9684361 0.9735489 0.9754125 0.9773582 0.9791383 0.9865225 0.9868533 1.0795946 1.1038524 1.1162737 1.1328713 1.1684328 1.1836354 1.1937506 1.2153099 1.2192159 1.2246995 1.3856225 1.4478767 1.5344545 1.5535051 1.6577573 1.6707269 1.7393662 1.7614938 1.7760769 1.8091706 1.8291727 1.8517293 1.9385169 1.9402991 1.9628763 1.9930579 2.0712824 2.0769374 2.1009580 2.1227198 2.2419387 2.2530250 2.3090468 2.3624721 2.3699360 2.3770437 2.5012666 2.5244010 2.5987087 2.6031632 2.6175014 2.6480810 2.6801637 2.7155396 2.7837905 2.8016019 2.8161113 2.8399191 2.9089801 2.9367412 2.9647697 2.9954205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 936 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 936 6 allocate phsc 0.0 MB dimensions 936 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6307.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2955.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 2496.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.25000 112 MATRIX SIZE 936 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558449 -4.1557952 -4.1551260 -4.1550507 -4.1547113 -4.1540386 -1.6160621 -1.6129440 -0.7227119 -0.7113651 -0.6617256 -0.6446033 -0.6213133 -0.6173172 -0.4160920 -0.4071050 -0.3998952 -0.3769814 -0.3695657 -0.3641449 0.1796628 0.2078485 0.2483140 0.2601205 0.2720409 0.2885441 0.2954189 0.3091172 0.3286766 0.3433370 0.3489021 0.3875682 0.4383878 0.4752058 0.4888467 0.4929153 0.5146691 0.5226888 0.5241369 0.5434680 0.5480196 0.5546972 0.5590797 0.5649966 0.6107013 0.6498968 0.7036446 0.7475428 0.9466907 0.9490706 0.9519178 0.9560273 0.9658675 0.9663157 0.9680663 0.9686103 0.9714527 0.9743630 0.9781239 0.9796990 0.9869142 0.9887945 1.0735985 1.0815472 1.1169959 1.1442034 1.1554969 1.1690823 1.1803107 1.2032743 1.2156707 1.2258336 1.3465154 1.4721452 1.5266700 1.5625571 1.6333876 1.7342292 1.7429989 1.7701298 1.7991961 1.8136688 1.8442004 1.8658131 1.9190250 1.9334330 1.9749043 1.9996328 2.0223521 2.0853112 2.1214019 2.1277706 2.2476934 2.2618899 2.2924894 2.3273758 2.4002044 2.4426789 2.4641621 2.5439815 2.5599986 2.6044135 2.6070867 2.6378595 2.6541874 2.6972641 2.7511339 2.7989953 2.8333226 2.8538881 2.8993675 2.9247771 2.9581214 2.9905276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6855.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2812.502 Mflops Seclr4(Backtransform (CPU)) : 0.010 2502.212 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.35000 113 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558695 -4.1558483 -4.1551340 -4.1551093 -4.1547025 -4.1540205 -1.6163522 -1.6125138 -0.7318518 -0.7057818 -0.6623634 -0.6485902 -0.6246349 -0.6124347 -0.4076609 -0.4042734 -0.3964685 -0.3812145 -0.3716603 -0.3570775 0.1735660 0.2032938 0.2374510 0.2575542 0.2726546 0.3005486 0.3019582 0.3110810 0.3262502 0.3494386 0.3530196 0.4071561 0.4287466 0.4560871 0.4791556 0.4890475 0.5041999 0.5223165 0.5319325 0.5408433 0.5486657 0.5544153 0.5617176 0.5694609 0.5967166 0.6248469 0.6942780 0.7692761 0.9471561 0.9489925 0.9534694 0.9576291 0.9662062 0.9675746 0.9691327 0.9697741 0.9726472 0.9753303 0.9775833 0.9808948 0.9822189 0.9867347 1.0762865 1.0908412 1.1239452 1.1428125 1.1480319 1.1791634 1.1985327 1.2152103 1.2299742 1.2373046 1.3539825 1.5043368 1.5277315 1.5512578 1.6334426 1.6964499 1.7175211 1.7437064 1.7776099 1.8193012 1.8391834 1.8770322 1.8934805 1.9220437 1.9686678 2.0072066 2.0486483 2.0854744 2.1378507 2.1615308 2.2260384 2.2488561 2.2651513 2.3518287 2.3773183 2.4330115 2.4817970 2.5368551 2.5607021 2.6047429 2.6291235 2.6346956 2.7023207 2.7599162 2.7699489 2.7740706 2.8156845 2.8287665 2.8870250 2.8950488 2.9354041 2.9717154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2926.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.45000 114 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558406 -4.1558156 -4.1551077 -4.1550521 -4.1546367 -4.1539560 -1.6164541 -1.6122788 -0.7400590 -0.6970921 -0.6717562 -0.6441972 -0.6304858 -0.6079414 -0.4018229 -0.3996014 -0.3988809 -0.3804772 -0.3717210 -0.3505869 0.1692636 0.1981588 0.2300748 0.2432755 0.2838723 0.2984946 0.3111041 0.3208520 0.3249999 0.3520504 0.3634412 0.4153170 0.4167688 0.4507720 0.4655205 0.4878052 0.4993065 0.5252042 0.5314963 0.5401438 0.5488384 0.5557649 0.5601250 0.5729936 0.5860912 0.6084550 0.6849892 0.7853054 0.9479762 0.9486320 0.9516038 0.9619183 0.9659010 0.9683189 0.9694960 0.9711845 0.9751867 0.9755963 0.9772583 0.9784887 0.9844166 0.9863206 1.0804060 1.0921861 1.1238782 1.1279218 1.1327705 1.2133465 1.2207309 1.2335908 1.2430528 1.2438394 1.3764140 1.5071024 1.5303790 1.5607136 1.6365347 1.6584214 1.6806258 1.7355006 1.7583129 1.8142403 1.8313471 1.8598381 1.9124789 1.9292660 1.9659128 2.0070642 2.0307700 2.0900652 2.1412373 2.1984870 2.2091670 2.2327839 2.2643770 2.3193156 2.4045960 2.4323446 2.4809644 2.5213937 2.5580894 2.5877327 2.6355626 2.6630813 2.7309206 2.7707391 2.7833355 2.7989482 2.8329025 2.8444818 2.8872004 2.9060184 2.9643000 2.9779623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5310.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6127.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2795.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 2427.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.55000 115 MATRIX SIZE 927 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558232 -4.1557527 -4.1550812 -4.1549959 -4.1546316 -4.1539661 -1.6163843 -1.6122733 -0.7439676 -0.6897447 -0.6812123 -0.6418368 -0.6318233 -0.6056638 -0.4027024 -0.3993368 -0.3970620 -0.3771246 -0.3709906 -0.3472969 0.1677941 0.1943690 0.2276507 0.2358291 0.2906750 0.2934191 0.3144437 0.3200629 0.3332227 0.3460695 0.3759156 0.4122487 0.4172483 0.4436334 0.4652414 0.4860079 0.4991072 0.5204181 0.5348878 0.5413540 0.5483183 0.5499907 0.5644053 0.5702317 0.5798637 0.6047192 0.6820968 0.7914850 0.9478662 0.9484640 0.9506912 0.9647374 0.9660501 0.9684569 0.9694362 0.9709344 0.9749535 0.9756502 0.9780567 0.9789913 0.9863942 0.9865043 1.0843467 1.0899946 1.1171572 1.1243236 1.1320807 1.2322075 1.2356792 1.2409241 1.2444207 1.2535211 1.4014875 1.4942796 1.5281504 1.5974114 1.5986532 1.6300524 1.6804495 1.7321458 1.7721280 1.7729758 1.8298406 1.8613815 1.9276341 1.9426994 1.9694586 1.9894182 2.0046243 2.1139783 2.1167879 2.1974736 2.2235801 2.2517352 2.2695416 2.2961251 2.3806349 2.4590016 2.4630875 2.5200667 2.5648721 2.5707394 2.6469347 2.6858905 2.7263196 2.7518380 2.8059561 2.8265237 2.8308860 2.8870636 2.8927675 2.9225432 2.9912834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.65000 116 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558163 -4.1557684 -4.1550897 -4.1550113 -4.1546150 -4.1539629 -1.6161650 -1.6125041 -0.7423839 -0.6995835 -0.6739288 -0.6424137 -0.6286892 -0.6059264 -0.4029980 -0.3997146 -0.3987391 -0.3779757 -0.3684820 -0.3483034 0.1697578 0.1929011 0.2299379 0.2388987 0.2833219 0.2968992 0.3116484 0.3190144 0.3226638 0.3501874 0.3791968 0.4127432 0.4166952 0.4524769 0.4598854 0.4865942 0.5011555 0.5237808 0.5330668 0.5395435 0.5406544 0.5506534 0.5659578 0.5749691 0.5795284 0.6042217 0.6890321 0.7854176 0.9476896 0.9484858 0.9515531 0.9647689 0.9655796 0.9664796 0.9689736 0.9707428 0.9748364 0.9761258 0.9782875 0.9791300 0.9844415 0.9861240 1.0849273 1.0997722 1.1208639 1.1283870 1.1335843 1.2184769 1.2263569 1.2385686 1.2493706 1.2565573 1.4097043 1.4968962 1.5269939 1.5502877 1.6189050 1.6548698 1.6747000 1.7325658 1.7520981 1.8113917 1.8193775 1.8535904 1.9038070 1.9402239 1.9616960 2.0120069 2.0238429 2.0996511 2.1411396 2.2008655 2.2099169 2.2386276 2.2653600 2.3088460 2.3619330 2.4370840 2.4892201 2.5276588 2.5783660 2.5905841 2.6395987 2.6711245 2.7301304 2.7563389 2.7809125 2.8183031 2.8374410 2.8701709 2.9055694 2.9359247 2.9706434 2.9970888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6768.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.75000 117 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558701 -4.1557694 -4.1551303 -4.1550008 -4.1546414 -4.1539559 -1.6158137 -1.6129493 -0.7357792 -0.7100701 -0.6651727 -0.6462304 -0.6222444 -0.6083826 -0.4083146 -0.4073799 -0.3918661 -0.3794271 -0.3667949 -0.3536532 0.1748080 0.1935300 0.2369725 0.2517790 0.2722294 0.2989798 0.3029653 0.3056951 0.3263893 0.3467879 0.3727334 0.4090077 0.4249268 0.4537805 0.4700356 0.4842413 0.5048114 0.5269817 0.5320583 0.5363566 0.5428009 0.5520481 0.5727168 0.5757350 0.5850337 0.6083695 0.7027568 0.7687589 0.9474407 0.9489519 0.9531353 0.9594969 0.9653019 0.9669381 0.9687272 0.9694360 0.9745427 0.9760994 0.9776057 0.9801733 0.9822212 0.9859152 1.0836748 1.1087269 1.1175711 1.1420784 1.1490205 1.1926692 1.2066204 1.2301269 1.2406820 1.2426255 1.3969033 1.4842402 1.5306021 1.5407761 1.6388213 1.6587684 1.7061041 1.7464845 1.7560529 1.8081140 1.8223430 1.8509890 1.9109835 1.9384024 1.9548681 2.0145216 2.0560597 2.0862765 2.1371821 2.1715574 2.2251253 2.2401817 2.2609822 2.3374794 2.3630408 2.4040040 2.5097715 2.5316565 2.5892831 2.6109316 2.6349466 2.6557397 2.7152746 2.7411778 2.7653149 2.8005294 2.8261009 2.8426676 2.9104222 2.9325344 2.9630217 2.9706908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6768.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 1240.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.55000 0.85000 118 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558289 -4.1557633 -4.1551022 -4.1549999 -4.1546856 -4.1539998 -1.6153441 -1.6135591 -0.7264066 -0.7166857 -0.6575072 -0.6514608 -0.6166121 -0.6123613 -0.4177921 -0.4128515 -0.3851040 -0.3810305 -0.3655504 -0.3609644 0.1822619 0.1950108 0.2474439 0.2597500 0.2697773 0.2885554 0.2959783 0.3040935 0.3293088 0.3405980 0.3644437 0.3901501 0.4391430 0.4551524 0.4844084 0.4885722 0.5132152 0.5212310 0.5316708 0.5411605 0.5441699 0.5498217 0.5716512 0.5782428 0.6006483 0.6256634 0.7169369 0.7449056 0.9474791 0.9492160 0.9538567 0.9546286 0.9646926 0.9668096 0.9675448 0.9684362 0.9735492 0.9754122 0.9773587 0.9791380 0.9865224 0.9868532 1.0795936 1.1038532 1.1162751 1.1328709 1.1684307 1.1836374 1.1937475 1.2153109 1.2192180 1.2246988 1.3856214 1.4478821 1.5344222 1.5535355 1.6577616 1.6707080 1.7394110 1.7614813 1.7760437 1.8092206 1.8291155 1.8517453 1.9385274 1.9402856 1.9628894 1.9930598 2.0712695 2.0769310 2.1009700 2.1227145 2.2419596 2.2530097 2.3090522 2.3624613 2.3699474 2.3770360 2.5012731 2.5243918 2.5986979 2.6031707 2.6174969 2.6480856 2.6801744 2.7155369 2.7838046 2.8015857 2.8161032 2.8399275 2.9089925 2.9367257 2.9647785 2.9954057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.25000 119 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558437 -4.1557772 -4.1551399 -4.1550082 -4.1547188 -4.1540376 -1.6148850 -1.6140650 -0.7233850 -0.7149587 -0.6649157 -0.6425243 -0.6209120 -0.6139865 -0.4174848 -0.4080389 -0.3984896 -0.3742335 -0.3654967 -0.3630306 0.1899853 0.1927171 0.2478251 0.2605664 0.2743266 0.2826268 0.2990033 0.3049356 0.3312079 0.3356143 0.3638080 0.3732402 0.4392507 0.4722479 0.4842948 0.4965480 0.5108144 0.5195587 0.5298719 0.5431410 0.5459998 0.5579699 0.5590185 0.5684106 0.6197422 0.6308336 0.7193021 0.7354463 0.9459288 0.9503305 0.9528014 0.9560965 0.9645288 0.9663979 0.9677481 0.9685770 0.9711012 0.9763472 0.9772520 0.9783522 0.9872177 0.9886635 1.0806737 1.0916469 1.1064410 1.1510222 1.1655748 1.1711493 1.1867485 1.1944896 1.2228695 1.2294821 1.4043687 1.4150631 1.5408811 1.5583090 1.6290534 1.7290996 1.7532375 1.7670011 1.7937316 1.8110286 1.8176304 1.8538839 1.9156329 1.9471305 1.9758650 2.0001684 2.0239577 2.0990148 2.1119886 2.1251842 2.2398521 2.2573342 2.2975983 2.3275939 2.3944106 2.4181653 2.4675487 2.5349285 2.5728851 2.5946716 2.6113809 2.6281406 2.6821818 2.7057013 2.7730027 2.8077048 2.8464744 2.8698740 2.8898789 2.9121059 2.9616361 2.9903356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.35000 120 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558327 -4.1557941 -4.1551079 -4.1550382 -4.1546758 -4.1540025 -1.6147991 -1.6139893 -0.7263446 -0.7195238 -0.6610282 -0.6505679 -0.6172883 -0.6137298 -0.4108388 -0.4039122 -0.3915696 -0.3794039 -0.3641659 -0.3585741 0.1833628 0.1903589 0.2476939 0.2586966 0.2694157 0.2838438 0.2994360 0.3036289 0.3330210 0.3366832 0.3807079 0.3888493 0.4354987 0.4538940 0.4781282 0.4846735 0.5095461 0.5218117 0.5225308 0.5384541 0.5528669 0.5541920 0.5598948 0.5723896 0.6013865 0.6079793 0.7223294 0.7454240 0.9472716 0.9496749 0.9541805 0.9581159 0.9661938 0.9668670 0.9680440 0.9687519 0.9717441 0.9767385 0.9776039 0.9793202 0.9821400 0.9864872 1.0926767 1.1014050 1.1171803 1.1677319 1.1726565 1.1818194 1.1880635 1.1994512 1.2344413 1.2376391 1.4124807 1.4440768 1.5378395 1.5558375 1.6107396 1.6989552 1.7345018 1.7542362 1.7732755 1.7854409 1.8162889 1.8519511 1.9228538 1.9435193 1.9652071 2.0065033 2.0460997 2.1011828 2.1347125 2.1400204 2.2409432 2.2535503 2.2732179 2.3212016 2.3548704 2.4048023 2.4662440 2.5470482 2.5911037 2.6148435 2.6255866 2.6337882 2.6923103 2.7390048 2.7748088 2.7887033 2.8344032 2.8517164 2.8840435 2.9042154 2.9428638 2.9877832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 936 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 936 6 allocate phsc 0.0 MB dimensions 936 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) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6307.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2955.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 2518.776 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.45000 121 MATRIX SIZE 936 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558437 -4.1558264 -4.1550934 -4.1550688 -4.1546386 -4.1539689 -1.6155151 -1.6131660 -0.7365741 -0.7113064 -0.6650753 -0.6481024 -0.6233646 -0.6088212 -0.4054719 -0.3994053 -0.3919385 -0.3823196 -0.3654332 -0.3520337 0.1755525 0.1907265 0.2370837 0.2499209 0.2722812 0.2980602 0.2997004 0.3080394 0.3276943 0.3450016 0.3853115 0.4084945 0.4241831 0.4485649 0.4716916 0.4811226 0.4985870 0.5249542 0.5305494 0.5370966 0.5401047 0.5503272 0.5632731 0.5746800 0.5907313 0.5993015 0.7048719 0.7688175 0.9479885 0.9484992 0.9532567 0.9613307 0.9662346 0.9667294 0.9685591 0.9697608 0.9741416 0.9755595 0.9784311 0.9785957 0.9812329 0.9856470 1.0928025 1.1083464 1.1201913 1.1483996 1.1522076 1.2025295 1.2131268 1.2177140 1.2479718 1.2492395 1.4171379 1.4812758 1.5276573 1.5393064 1.6275912 1.6605910 1.6938830 1.7400417 1.7580435 1.8058199 1.8178139 1.8543875 1.9012274 1.9302106 1.9605035 2.0285482 2.0542382 2.0929636 2.1604582 2.1756211 2.1997758 2.2363798 2.2761881 2.2804640 2.3873738 2.3981282 2.4782687 2.5437592 2.5869434 2.5962470 2.6358388 2.6505479 2.7294247 2.7595218 2.7726725 2.8021592 2.8355939 2.8433836 2.8854542 2.9451679 2.9603684 2.9811767 2.9996741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5362.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.55000 122 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558213 -4.1557740 -4.1550614 -4.1550277 -4.1546219 -4.1539573 -1.6161650 -1.6125041 -0.7423839 -0.6995834 -0.6739289 -0.6424132 -0.6286896 -0.6059265 -0.4029980 -0.3997147 -0.3987390 -0.3779755 -0.3684824 -0.3483033 0.1697573 0.1929022 0.2299384 0.2388980 0.2833251 0.2968986 0.3116189 0.3190317 0.3226777 0.3501805 0.3791999 0.4127187 0.4167192 0.4524843 0.4598625 0.4866115 0.5011620 0.5238363 0.5329525 0.5395578 0.5407090 0.5506367 0.5659835 0.5748351 0.5796336 0.6042227 0.6890321 0.7854177 0.9476899 0.9484858 0.9515529 0.9647694 0.9655792 0.9664794 0.9689735 0.9707432 0.9748365 0.9761253 0.9782877 0.9791299 0.9844416 0.9861240 1.0849276 1.0997721 1.1208635 1.1283864 1.1335851 1.2184769 1.2263579 1.2385678 1.2493704 1.2565571 1.4097032 1.4969059 1.5269961 1.5502638 1.6189425 1.6548337 1.6747118 1.7325633 1.7520941 1.8114149 1.8193716 1.8535751 1.9038101 1.9402343 1.9616831 2.0120102 2.0238400 2.0996662 2.1411265 2.2008663 2.2099273 2.2386138 2.2653582 2.3088528 2.3619277 2.4370933 2.4892224 2.5276504 2.5783665 2.5905831 2.6396004 2.6711307 2.7301274 2.7563394 2.7808986 2.8183057 2.8374401 2.8701834 2.9055689 2.9359193 2.9706515 2.9970835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5708.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3044.490 Mflops Seclr4(Backtransform (CPU)) : 0.020 1216.422 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.15000 0.65000 0.65000 123 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557867 -4.1557235 -4.1550465 -4.1549977 -4.1547021 -4.1540533 -1.6166930 -1.6120641 -0.7426710 -0.6898360 -0.6800015 -0.6394573 -0.6301748 -0.6055115 -0.4051748 -0.4032361 -0.4019686 -0.3762952 -0.3724693 -0.3488536 0.1667364 0.1974351 0.2275018 0.2389222 0.2908661 0.2936752 0.3126783 0.3196706 0.3367333 0.3471058 0.3618626 0.4170324 0.4171291 0.4466961 0.4630474 0.4926508 0.5075305 0.5172277 0.5346689 0.5475092 0.5515232 0.5535429 0.5686163 0.5721811 0.5753284 0.6125164 0.6797376 0.7917257 0.9463309 0.9487711 0.9512075 0.9631324 0.9664832 0.9670131 0.9694165 0.9701831 0.9751318 0.9761256 0.9777603 0.9804814 0.9866328 0.9868867 1.0771705 1.0806152 1.1184779 1.1233137 1.1313107 1.2168721 1.2226584 1.2287266 1.2417802 1.2668789 1.3832379 1.5037654 1.5299326 1.5756806 1.5975802 1.6720258 1.6827947 1.7301899 1.7744377 1.7765551 1.8247356 1.8738088 1.9069841 1.9597749 1.9713325 1.9918199 1.9927252 2.0995543 2.1247533 2.2078462 2.2110771 2.2629611 2.2677323 2.3409179 2.3482109 2.4559805 2.5009203 2.5365175 2.5942572 2.5945660 2.6058593 2.6810395 2.7135742 2.7672717 2.7828756 2.8165307 2.8419203 2.8784003 2.8901735 2.8938380 2.9483091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1262.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.75000 124 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558607 -4.1558083 -4.1551250 -4.1550632 -4.1547376 -4.1540588 -1.6170348 -1.6118765 -0.7379844 -0.6955734 -0.6712238 -0.6398447 -0.6274250 -0.6071979 -0.4136846 -0.4078486 -0.3991744 -0.3788854 -0.3742086 -0.3538651 0.1671376 0.2037968 0.2299359 0.2484158 0.2841986 0.2976128 0.3069068 0.3209942 0.3292814 0.3463167 0.3548889 0.4158025 0.4227265 0.4587867 0.4631003 0.4960893 0.5136172 0.5210674 0.5302935 0.5447431 0.5529651 0.5582510 0.5708263 0.5720244 0.5811403 0.6294393 0.6804232 0.7856358 0.9449482 0.9496466 0.9519490 0.9583646 0.9653454 0.9666585 0.9693990 0.9704145 0.9741769 0.9768160 0.9773341 0.9821714 0.9850646 0.9866568 1.0651280 1.0788583 1.1229869 1.1269560 1.1321487 1.1900853 1.2098510 1.2106322 1.2327350 1.2597621 1.3510677 1.5158976 1.5191519 1.5636877 1.6286571 1.6756885 1.7145853 1.7370574 1.7606743 1.8192211 1.8299370 1.8647706 1.9135159 1.9470461 1.9632505 1.9945502 2.0260973 2.0820764 2.1175922 2.1915689 2.2272277 2.2439207 2.2851130 2.3508452 2.3815853 2.4647748 2.5153903 2.5415309 2.5760845 2.6008034 2.6275155 2.6767782 2.7000630 2.7463529 2.7738212 2.7787928 2.8316703 2.8446557 2.8772258 2.8929158 2.9489185 2.9629603 2.9846346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2508.023 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.65000 0.85000 125 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558362 -4.1557985 -4.1550923 -4.1550573 -4.1547460 -4.1540652 -1.6171289 -1.6119436 -0.7305631 -0.7022411 -0.6619121 -0.6444220 -0.6215476 -0.6100016 -0.4246607 -0.4122935 -0.3923259 -0.3821151 -0.3744556 -0.3615539 0.1707246 0.2106042 0.2370308 0.2623216 0.2740389 0.2853687 0.3059942 0.3204768 0.3226680 0.3404588 0.3556033 0.4099580 0.4307365 0.4665048 0.4799549 0.4954772 0.5183104 0.5259937 0.5334194 0.5372876 0.5517507 0.5529316 0.5672459 0.5818184 0.5850144 0.6565205 0.6879750 0.7690185 0.9442911 0.9498844 0.9524875 0.9540977 0.9633930 0.9671880 0.9689051 0.9694988 0.9727775 0.9770684 0.9778072 0.9820671 0.9865316 0.9875403 1.0551375 1.0829404 1.1228253 1.1289258 1.1440343 1.1693127 1.1913303 1.1939172 1.2137543 1.2449560 1.3285649 1.5018160 1.5134104 1.5630309 1.6670539 1.6695986 1.7398102 1.7531421 1.7806275 1.8236613 1.8631856 1.8693550 1.9256877 1.9327479 1.9569727 2.0009670 2.0496627 2.0726895 2.0910441 2.1565175 2.2136826 2.2581336 2.3158460 2.3838978 2.3990203 2.4634862 2.4977619 2.5356748 2.5670112 2.6064876 2.6323040 2.6586754 2.6861638 2.7119519 2.7499142 2.7732696 2.7993470 2.8629939 2.8943460 2.9038348 2.9374957 2.9637343 2.9754910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 935 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 935 6 allocate phsc 0.0 MB dimensions 935 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5449.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5838.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2794.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 2513.397 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.25000 126 MATRIX SIZE 935 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558580 -4.1557972 -4.1551151 -4.1550691 -4.1547320 -4.1540529 -1.6168796 -1.6122003 -0.7294020 -0.7020014 -0.6660539 -0.6396750 -0.6230491 -0.6109211 -0.4244611 -0.4106540 -0.3987611 -0.3771954 -0.3734278 -0.3624132 0.1745283 0.2088515 0.2376895 0.2624178 0.2751970 0.2854385 0.2994010 0.3219723 0.3251856 0.3414849 0.3498943 0.3996572 0.4371275 0.4694660 0.4800151 0.5042826 0.5169631 0.5173014 0.5354680 0.5411840 0.5524997 0.5531938 0.5628843 0.5750971 0.5974293 0.6582148 0.6897959 0.7636566 0.9434111 0.9509820 0.9518592 0.9546997 0.9629834 0.9668367 0.9684663 0.9693051 0.9720984 0.9768824 0.9776558 0.9816191 0.9873879 0.9884363 1.0575217 1.0764527 1.1216141 1.1381483 1.1469103 1.1663606 1.1797932 1.1867089 1.2191875 1.2451739 1.3388060 1.4849071 1.5097279 1.5728176 1.6436219 1.7137578 1.7397341 1.7590496 1.7876993 1.8154740 1.8629068 1.8672272 1.8994433 1.9511002 1.9748819 1.9918522 2.0310905 2.0797215 2.1024099 2.1555704 2.2041347 2.2536982 2.3317950 2.3688179 2.4195280 2.4387223 2.4915831 2.5310101 2.5556764 2.6103646 2.6307033 2.6434533 2.6839273 2.7099789 2.7627681 2.7813183 2.8293287 2.8370843 2.8861006 2.9131710 2.9579213 2.9734960 2.9829710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2886.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1251.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.35000 127 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558499 -4.1557931 -4.1551283 -4.1550347 -4.1547145 -4.1540388 -1.6155815 -1.6132859 -0.7279289 -0.7157121 -0.6618328 -0.6486572 -0.6169068 -0.6117740 -0.4180331 -0.4059682 -0.3912598 -0.3778146 -0.3661486 -0.3603330 0.1798535 0.1954281 0.2470740 0.2598310 0.2666674 0.2916682 0.2939470 0.3055965 0.3272886 0.3439345 0.3642530 0.4024686 0.4305785 0.4594841 0.4799535 0.4879195 0.5164792 0.5225173 0.5241896 0.5410802 0.5418208 0.5557442 0.5627761 0.5784343 0.5900403 0.6270586 0.7170848 0.7483925 0.9462689 0.9499258 0.9536466 0.9565230 0.9646807 0.9670221 0.9680196 0.9686420 0.9720298 0.9771307 0.9772794 0.9806955 0.9831099 0.9864433 1.0746532 1.1111780 1.1192575 1.1518226 1.1606481 1.1779206 1.1870748 1.2107590 1.2268298 1.2369854 1.3831430 1.4704477 1.5254485 1.5536768 1.6273700 1.7034153 1.7159664 1.7515960 1.7812043 1.7993456 1.8245234 1.8594052 1.9299845 1.9507399 1.9658114 1.9851569 2.0492782 2.0939939 2.1114334 2.1429915 2.2314028 2.2452102 2.2996221 2.3592934 2.3657538 2.4086161 2.4692970 2.5435439 2.5968894 2.6095726 2.6314829 2.6499884 2.6873901 2.7323487 2.7621039 2.7842657 2.8086591 2.8474441 2.8936463 2.9156163 2.9400977 2.9861912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6789.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2486.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.45000 128 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558209 -4.1558070 -4.1550956 -4.1550485 -4.1546948 -4.1540160 -1.6145232 -1.6142231 -0.7280422 -0.7214452 -0.6586725 -0.6529913 -0.6161571 -0.6118902 -0.4117417 -0.4047132 -0.3846068 -0.3832812 -0.3623107 -0.3578383 0.1841537 0.1857746 0.2474690 0.2592266 0.2679992 0.2797137 0.2978533 0.3048058 0.3346949 0.3355573 0.3897815 0.3943662 0.4380128 0.4430663 0.4766977 0.4824579 0.5072646 0.5217312 0.5298325 0.5338020 0.5439374 0.5493798 0.5679207 0.5791333 0.5945348 0.6016258 0.7267400 0.7447626 0.9480981 0.9488819 0.9542812 0.9578900 0.9663790 0.9665127 0.9679106 0.9681575 0.9734128 0.9759288 0.9787161 0.9788210 0.9816524 0.9857628 1.0944668 1.1032004 1.1276060 1.1574546 1.1725068 1.1878848 1.1968120 1.2062239 1.2378010 1.2410767 1.4324857 1.4414766 1.5282546 1.5460117 1.6318395 1.6631152 1.7264983 1.7487756 1.7696936 1.7819695 1.8191241 1.8421636 1.9372554 1.9463617 1.9531969 2.0076542 2.0633155 2.0928243 2.1342909 2.1357144 2.2414722 2.2552774 2.2864126 2.2926883 2.3678125 2.3823771 2.4846473 2.5384821 2.6030344 2.6066926 2.6388789 2.6550548 2.7056381 2.7242891 2.7743300 2.7899581 2.8301522 2.8473190 2.9119046 2.9299539 2.9389028 2.9916784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.55000 129 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558630 -4.1557675 -4.1551194 -4.1550226 -4.1546340 -4.1539615 -1.6158137 -1.6129493 -0.7357795 -0.7100698 -0.6651730 -0.6462295 -0.6222452 -0.6083826 -0.4083140 -0.4073807 -0.3918660 -0.3794268 -0.3667953 -0.3536530 0.1748045 0.1935361 0.2369720 0.2517778 0.2722355 0.2989609 0.3029720 0.3056949 0.3263914 0.3467874 0.3727318 0.4090175 0.4249264 0.4537794 0.4699940 0.4842947 0.5048116 0.5269022 0.5320343 0.5364443 0.5429413 0.5519175 0.5727031 0.5757418 0.5850067 0.6083944 0.7027556 0.7687602 0.9474417 0.9489513 0.9531352 0.9594974 0.9653013 0.9669381 0.9687273 0.9694357 0.9745425 0.9760991 0.9776056 0.9801737 0.9822214 0.9859151 1.0836758 1.1087267 1.1175689 1.1420794 1.1490216 1.1926698 1.2066209 1.2301254 1.2406835 1.2426235 1.3969029 1.4842454 1.5306049 1.5407641 1.6388355 1.6587765 1.7060753 1.7464921 1.7560399 1.8081114 1.8223772 1.8509829 1.9109732 1.9384204 1.9548488 2.0145126 2.0560590 2.0862972 2.1371786 2.1715650 2.2251197 2.2401681 2.2609775 2.3374967 2.3630280 2.4040132 2.5097805 2.5316432 2.5892889 2.6109347 2.6349484 2.6557394 2.7152756 2.7411664 2.7652980 2.8005431 2.8261177 2.8426585 2.9104134 2.9325390 2.9630013 2.9707041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 937 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 937 6 allocate phsc 0.0 MB dimensions 937 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5876.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2812.502 Mflops Seclr4(Backtransform (CPU)) : 0.010 2524.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.65000 130 MATRIX SIZE 937 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558574 -4.1558036 -4.1551205 -4.1550797 -4.1547301 -4.1540624 -1.6170348 -1.6118765 -0.7379846 -0.6955730 -0.6712240 -0.6398432 -0.6274264 -0.6071980 -0.4136846 -0.4078488 -0.3991744 -0.3788850 -0.3742089 -0.3538650 0.1671366 0.2037994 0.2299362 0.2484173 0.2842223 0.2975889 0.3068793 0.3209940 0.3292899 0.3463360 0.3548879 0.4157813 0.4227482 0.4587403 0.4631375 0.4960956 0.5136307 0.5211095 0.5302179 0.5448268 0.5529265 0.5582348 0.5706728 0.5721982 0.5811032 0.6294465 0.6804229 0.7856370 0.9449488 0.9496463 0.9519489 0.9583650 0.9653448 0.9666586 0.9693992 0.9704143 0.9741766 0.9768158 0.9773339 0.9821717 0.9850647 0.9866569 1.0651289 1.0788580 1.1229860 1.1269567 1.1321484 1.1900875 1.2098480 1.2106345 1.2327334 1.2597620 1.3510682 1.5159389 1.5191025 1.5637028 1.6286486 1.6756969 1.7145655 1.7370765 1.7606533 1.8192587 1.8299213 1.8647621 1.9135309 1.9470497 1.9632256 1.9945352 2.0261099 2.0821028 2.1175843 2.1915667 2.2272215 2.2439145 2.2851149 2.3508378 2.3815950 2.4647843 2.5153881 2.5415265 2.5760878 2.6008124 2.6275089 2.6767834 2.7000516 2.7463370 2.7738356 2.7787820 2.8316778 2.8446626 2.8772281 2.8929267 2.9489140 2.9629405 2.9846274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1245.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.75000 131 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558263 -4.1557861 -4.1550707 -4.1550338 -4.1547322 -4.1540514 -1.6180476 -1.6110863 -0.7352374 -0.6843418 -0.6729285 -0.6356395 -0.6297220 -0.6083821 -0.4212154 -0.4113777 -0.4032200 -0.3825018 -0.3808120 -0.3587484 0.1618336 0.2163596 0.2275813 0.2551863 0.2867378 0.2978042 0.3030874 0.3192721 0.3299252 0.3518131 0.3553387 0.4168264 0.4325415 0.4583068 0.4664891 0.5086983 0.5157021 0.5225015 0.5303186 0.5511563 0.5543890 0.5655608 0.5660627 0.5743314 0.5830410 0.6583977 0.6651760 0.7918875 0.9419646 0.9505262 0.9521711 0.9538565 0.9646939 0.9666167 0.9699052 0.9708295 0.9740876 0.9778828 0.9779545 0.9844452 0.9873746 0.9884693 1.0514630 1.0524113 1.1087646 1.1187595 1.1427007 1.1779484 1.1793635 1.1959463 1.2211878 1.2613072 1.3097870 1.4937720 1.5363892 1.5924859 1.6265297 1.6929136 1.7326145 1.7382042 1.7839633 1.7978196 1.8516809 1.8923538 1.9086635 1.9613232 1.9825108 1.9977436 2.0065901 2.0600374 2.0992927 2.1783066 2.2327087 2.2669652 2.3271634 2.3583826 2.4184048 2.4924954 2.5127621 2.5520053 2.5551570 2.6346369 2.6503027 2.6559014 2.6604019 2.7336031 2.7396024 2.8092246 2.8255481 2.8410779 2.8411676 2.8737652 2.9324722 2.9592890 2.9752773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 115 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5782.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2497.294 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.75000 0.85000 132 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558604 -4.1557738 -4.1550969 -4.1550428 -4.1547671 -4.1540732 -1.6187173 -1.6106283 -0.7297036 -0.6858515 -0.6639766 -0.6373937 -0.6261651 -0.6103598 -0.4314062 -0.4163162 -0.4002378 -0.3875950 -0.3843784 -0.3667919 0.1596717 0.2288543 0.2301818 0.2653282 0.2716847 0.2913621 0.3085798 0.3194696 0.3270990 0.3484486 0.3672046 0.4168823 0.4379846 0.4690079 0.4758923 0.5118091 0.5181124 0.5250597 0.5345379 0.5435954 0.5570563 0.5638169 0.5672317 0.5774765 0.5845524 0.6608930 0.6902213 0.7857833 0.9389164 0.9461771 0.9523874 0.9534507 0.9619000 0.9668090 0.9705175 0.9709950 0.9736415 0.9785085 0.9791139 0.9862954 0.9872536 0.9890228 1.0356824 1.0489422 1.1070765 1.1173313 1.1353710 1.1593374 1.1659886 1.1778784 1.2046432 1.2507329 1.2803308 1.4747803 1.5514333 1.5761482 1.6596096 1.6953492 1.7414619 1.7625430 1.7842039 1.8336166 1.8638278 1.8908004 1.9255066 1.9451727 1.9785890 2.0134403 2.0308463 2.0571973 2.0793405 2.1617136 2.2171795 2.2778928 2.3571021 2.3933670 2.4476603 2.4883921 2.5053171 2.5456505 2.5632366 2.6154162 2.6203486 2.6465476 2.6823670 2.7033529 2.7521837 2.7565742 2.8276536 2.8386387 2.8609779 2.8881453 2.9130297 2.9542629 2.9844640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 946 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 946 6 allocate phsc 0.0 MB dimensions 946 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) : 0.0 112 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7054.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5643.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3225.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 1252.882 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.25000 133 MATRIX SIZE 946 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.1559410 -4.1559410 -4.1551841 -4.1551841 -4.1547941 -4.1540777 -1.6204632 -1.6092806 -0.7166013 -0.6631246 -0.6445715 -0.6445715 -0.6335182 -0.6335182 -0.4213198 -0.4213198 -0.4112968 -0.3972657 -0.3972657 -0.3901102 0.1500112 0.2341322 0.2341322 0.2813930 0.2965525 0.2977580 0.2977580 0.3175419 0.3175419 0.3840285 0.3840285 0.4080527 0.4753146 0.4753146 0.4887514 0.5096305 0.5096305 0.5133321 0.5374509 0.5374509 0.5630873 0.5666544 0.5773035 0.5773035 0.6103850 0.6103850 0.7648006 0.7648006 0.9311302 0.9311302 0.9554688 0.9554688 0.9597892 0.9656587 0.9684510 0.9777175 0.9790689 0.9790689 0.9829235 0.9829235 0.9899009 0.9906116 1.0169430 1.0169430 1.0802555 1.1000818 1.1000818 1.1455070 1.1487532 1.1487532 1.1990118 1.2199763 1.2199763 1.4369239 1.5605904 1.6088382 1.7113113 1.7235119 1.7235119 1.8209796 1.8209796 1.8371931 1.8963794 1.8963794 1.8991943 1.9107255 2.0089017 2.0089017 2.0642467 2.0642467 2.1511208 2.1816816 2.1816816 2.3325204 2.3819689 2.3995851 2.4308692 2.4308692 2.5143341 2.5143341 2.5830920 2.5830920 2.6093313 2.6319546 2.6319546 2.6832096 2.7431119 2.7759776 2.8341416 2.8341416 2.9518823 2.9518823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 940 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 940 6 allocate phsc 0.0 MB dimensions 940 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6389.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2993.095 Mflops Seclr4(Backtransform (CPU)) : 0.020 1259.130 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.35000 134 MATRIX SIZE 940 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1559229 -4.1558929 -4.1551735 -4.1551309 -4.1547456 -4.1540164 -1.6195098 -1.6100319 -0.7185126 -0.6746434 -0.6535930 -0.6407150 -0.6350417 -0.6282046 -0.4234746 -0.4080382 -0.4025717 -0.4010510 -0.3903209 -0.3818832 0.1595995 0.2361651 0.2435119 0.2614273 0.2831392 0.2897254 0.3048445 0.3177293 0.3218410 0.3650345 0.3763535 0.4074719 0.4554255 0.4850652 0.4893491 0.5046048 0.5126997 0.5207037 0.5286706 0.5377189 0.5576098 0.5604321 0.5713314 0.5768080 0.5980426 0.6397436 0.7323395 0.7691400 0.9378100 0.9384701 0.9536475 0.9559959 0.9613041 0.9656608 0.9679518 0.9754977 0.9767901 0.9773257 0.9803998 0.9845112 0.9887181 0.9899672 1.0274010 1.0289851 1.0977701 1.1083875 1.1173796 1.1552193 1.1590386 1.1607269 1.1984560 1.2302689 1.2322723 1.4573108 1.5522868 1.5933679 1.6924272 1.7119399 1.7596409 1.7748768 1.8421191 1.8589785 1.8747978 1.9011367 1.9049292 1.9144285 1.9832626 2.0131400 2.0400007 2.0830767 2.1143202 2.1656920 2.1887417 2.3116009 2.3982144 2.4068902 2.4201624 2.4301520 2.5112978 2.5146325 2.5307398 2.6031379 2.6067325 2.6165060 2.6429274 2.6456004 2.7684837 2.7786784 2.8410385 2.8439770 2.9141341 2.9426846 2.9664983 2.9884358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2448.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.45000 135 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558609 -4.1558084 -4.1551107 -4.1550416 -4.1546638 -4.1539570 -1.6180542 -1.6112072 -0.7205937 -0.6931936 -0.6581434 -0.6459909 -0.6260241 -0.6235296 -0.4214854 -0.4024052 -0.3998903 -0.3881878 -0.3808233 -0.3748541 0.1696581 0.2367062 0.2475716 0.2549487 0.2683207 0.2801759 0.3088227 0.3178907 0.3310143 0.3374176 0.3636832 0.4096063 0.4354211 0.4821469 0.4944136 0.5017674 0.5103828 0.5249800 0.5286703 0.5381176 0.5498570 0.5548043 0.5614269 0.5688609 0.5959542 0.6727526 0.6966863 0.7610346 0.9449549 0.9449729 0.9519289 0.9567570 0.9641176 0.9660759 0.9677577 0.9726044 0.9738044 0.9752617 0.9801424 0.9834040 0.9863325 0.9887658 1.0439266 1.0566234 1.1172504 1.1295341 1.1434982 1.1591748 1.1760457 1.1766809 1.1856822 1.2361760 1.2758816 1.4879846 1.5355073 1.5678426 1.6795079 1.6974258 1.7441101 1.7946982 1.8047071 1.8447245 1.8828128 1.9096468 1.9257454 1.9353613 1.9510437 1.9966688 2.0328965 2.0493737 2.1173642 2.1440050 2.2081000 2.2840150 2.3826026 2.3879447 2.4112156 2.4471976 2.4821268 2.5261719 2.5267574 2.5710766 2.6181061 2.6250660 2.6521375 2.6582102 2.7329926 2.7752693 2.8431357 2.8534512 2.9123356 2.9350193 2.9648135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3017.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.55000 136 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558261 -4.1558025 -4.1550795 -4.1550658 -4.1546981 -4.1540107 -1.6162826 -1.6127271 -0.7193016 -0.7113582 -0.6643129 -0.6447408 -0.6221660 -0.6185128 -0.4169210 -0.4026229 -0.3973329 -0.3746725 -0.3717371 -0.3705749 0.1786758 0.2131974 0.2543771 0.2628693 0.2670682 0.2797478 0.2997468 0.3082594 0.3263794 0.3460997 0.3487013 0.3986011 0.4320815 0.4824499 0.4849934 0.5007489 0.5009273 0.5270424 0.5297750 0.5413631 0.5448978 0.5522414 0.5558134 0.5622962 0.6019923 0.6603983 0.7067364 0.7424345 0.9477143 0.9480516 0.9519790 0.9579653 0.9657054 0.9665512 0.9675131 0.9694460 0.9715298 0.9745571 0.9795487 0.9797324 0.9857090 0.9881035 1.0657359 1.0848467 1.1320775 1.1336825 1.1618908 1.1740989 1.1804590 1.1974298 1.2034606 1.2251587 1.3317254 1.4948963 1.5222146 1.5506233 1.6442948 1.7211105 1.7429584 1.7648920 1.7963834 1.8232301 1.8667976 1.8906039 1.9225735 1.9327895 1.9525099 2.0048015 2.0292685 2.0517582 2.1241342 2.1479631 2.2312473 2.2626384 2.3169287 2.3412302 2.4109277 2.4223731 2.4604543 2.5404228 2.5626064 2.5748500 2.6296372 2.6439264 2.6530079 2.6568083 2.7308224 2.7898956 2.8095614 2.8768867 2.9046398 2.9166040 2.9779429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 2448.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.65000 137 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558079 -4.1557624 -4.1550741 -4.1549863 -4.1547063 -4.1540331 -1.6144786 -1.6144045 -0.7252740 -0.7128145 -0.6700735 -0.6396452 -0.6242685 -0.6130552 -0.4129089 -0.4042614 -0.3990137 -0.3710576 -0.3690995 -0.3619835 0.1880475 0.1932403 0.2436640 0.2712526 0.2722653 0.2784329 0.2981989 0.3055731 0.3309274 0.3343480 0.3700889 0.3777379 0.4361385 0.4709632 0.4870446 0.4920377 0.4949600 0.5224641 0.5353517 0.5453847 0.5470118 0.5524019 0.5610126 0.5624108 0.6126474 0.6263826 0.7177665 0.7398389 0.9467287 0.9494422 0.9530553 0.9588960 0.9657320 0.9662951 0.9675960 0.9688053 0.9710229 0.9765305 0.9780768 0.9783150 0.9856012 0.9878890 1.0878731 1.0900391 1.1063922 1.1614877 1.1649055 1.1811338 1.1947584 1.1976457 1.2206511 1.2269467 1.3958115 1.4351050 1.5467621 1.5542244 1.6146953 1.7272155 1.7628552 1.7652921 1.7756866 1.7868410 1.8441345 1.8718869 1.8793479 1.9428890 1.9704464 1.9958175 2.0398143 2.0947054 2.1278504 2.1520388 2.2388370 2.2475762 2.2997055 2.3135057 2.3748251 2.4278740 2.4469851 2.5344063 2.5927031 2.6047970 2.6172340 2.6303003 2.6533966 2.6853268 2.7749076 2.8212632 2.8530601 2.8618290 2.8769547 2.9065984 2.9618423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2907.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 1224.300 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.75000 138 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558389 -4.1557971 -4.1551030 -4.1550713 -4.1547137 -4.1540482 -1.6163127 -1.6126179 -0.7333433 -0.7008177 -0.6731906 -0.6338275 -0.6291284 -0.6095927 -0.4153265 -0.4046153 -0.4038331 -0.3735994 -0.3725651 -0.3573474 0.1764441 0.2001604 0.2341422 0.2559703 0.2833411 0.2867554 0.3027271 0.3220896 0.3263805 0.3401100 0.3525191 0.3969262 0.4368596 0.4628588 0.4710441 0.5000682 0.5052056 0.5157346 0.5400114 0.5485775 0.5540690 0.5559516 0.5584830 0.5708466 0.5988615 0.6316035 0.6910731 0.7691217 0.9448108 0.9499525 0.9532303 0.9578170 0.9650424 0.9665860 0.9683706 0.9692064 0.9724272 0.9769026 0.9771089 0.9816260 0.9854382 0.9882772 1.0745968 1.0766129 1.1136757 1.1458050 1.1497704 1.1807459 1.1961483 1.1981588 1.2282093 1.2492579 1.3714032 1.4653827 1.5257017 1.5795470 1.6133237 1.7204135 1.7298429 1.7522497 1.7913582 1.8074057 1.8215483 1.8576085 1.8802996 1.9570861 1.9877790 1.9931836 2.0102759 2.0957407 2.1310935 2.1769817 2.2122561 2.2393316 2.3207264 2.3265495 2.4025741 2.4151295 2.4902356 2.5409168 2.5630509 2.6236300 2.6292982 2.6508754 2.6514069 2.7373572 2.7664358 2.8133448 2.8364090 2.8563105 2.8937022 2.9171559 2.9211398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2475.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.35000 139 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558764 -4.1558644 -4.1551155 -4.1550920 -4.1546947 -4.1539389 -1.6188412 -1.6105713 -0.7195250 -0.6783173 -0.6566015 -0.6411340 -0.6375008 -0.6276902 -0.4189404 -0.4048847 -0.4006588 -0.3939527 -0.3924851 -0.3759038 0.1664871 0.2340767 0.2493657 0.2529305 0.2852008 0.2886523 0.2953764 0.3205688 0.3215959 0.3638026 0.3644801 0.3999323 0.4601983 0.4785081 0.4827146 0.5093508 0.5134620 0.5181458 0.5308605 0.5323943 0.5564000 0.5565980 0.5717600 0.5739545 0.6054898 0.6458854 0.7152454 0.7660867 0.9411781 0.9433633 0.9544215 0.9544929 0.9626058 0.9654866 0.9678474 0.9754757 0.9755330 0.9773892 0.9788845 0.9832830 0.9893273 0.9900997 1.0341953 1.0372992 1.1046470 1.1177282 1.1194944 1.1540677 1.1688181 1.1727787 1.1985087 1.2296850 1.2527084 1.4715793 1.5317575 1.5927660 1.7017144 1.7067171 1.7606058 1.7945047 1.8164468 1.8520755 1.8663669 1.8783956 1.9186178 1.9338804 1.9905116 2.0195639 2.0453729 2.0575354 2.0893209 2.1799491 2.1873555 2.2938649 2.3813429 2.4109166 2.4268190 2.4323281 2.4809132 2.4953180 2.5283359 2.5861115 2.6020769 2.6130584 2.6347065 2.6741098 2.7677915 2.8043243 2.8216034 2.8767121 2.9184153 2.9494167 2.9769242 2.9872981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5379.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2907.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.45000 140 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558580 -4.1558397 -4.1551093 -4.1551063 -4.1546428 -4.1539344 -1.6177188 -1.6114686 -0.7222612 -0.6909889 -0.6597018 -0.6476663 -0.6304053 -0.6225714 -0.4165356 -0.4014854 -0.3942118 -0.3907898 -0.3834490 -0.3695585 0.1729370 0.2301245 0.2382933 0.2664261 0.2738740 0.2815798 0.3006745 0.3206372 0.3304128 0.3396177 0.3592597 0.4014726 0.4429928 0.4732178 0.4859163 0.4995632 0.5113242 0.5249219 0.5299793 0.5363955 0.5508968 0.5534724 0.5626588 0.5754153 0.5978355 0.6712762 0.6824979 0.7633448 0.9454212 0.9484319 0.9525407 0.9555980 0.9653283 0.9657077 0.9678853 0.9727250 0.9738676 0.9761521 0.9781942 0.9827362 0.9872596 0.9874350 1.0493305 1.0599410 1.1203869 1.1249340 1.1381388 1.1671803 1.1761175 1.1824605 1.1984623 1.2334767 1.2898125 1.4960301 1.5115168 1.5822718 1.6865114 1.7002157 1.7535325 1.7831555 1.7981389 1.8332650 1.8829914 1.8868383 1.9058111 1.9528558 1.9709445 2.0034343 2.0333927 2.0667565 2.0854978 2.1593485 2.2123412 2.2647915 2.3804840 2.4004128 2.4138752 2.4414641 2.4706667 2.4840405 2.5054050 2.5661750 2.5988961 2.6258894 2.6538706 2.6967659 2.7533028 2.8095204 2.8345879 2.8831196 2.9276759 2.9413739 2.9475266 2.9621541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.55000 141 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558430 -4.1557956 -4.1550968 -4.1550720 -4.1546461 -4.1539784 -1.6162899 -1.6126621 -0.7225345 -0.7084450 -0.6609296 -0.6513665 -0.6217786 -0.6195170 -0.4129358 -0.4007431 -0.3927083 -0.3799014 -0.3745655 -0.3654234 0.1784634 0.2107434 0.2487990 0.2602148 0.2728846 0.2841277 0.3020690 0.3085944 0.3262257 0.3477528 0.3495126 0.4042940 0.4303538 0.4674757 0.4845973 0.4915668 0.5112322 0.5201580 0.5329765 0.5361994 0.5497866 0.5514261 0.5560288 0.5685877 0.5971877 0.6474909 0.7028870 0.7508892 0.9479847 0.9496305 0.9533708 0.9573203 0.9663765 0.9672306 0.9678800 0.9698861 0.9721431 0.9750758 0.9785189 0.9814164 0.9840992 0.9858291 1.0681410 1.0933107 1.1283562 1.1385610 1.1544873 1.1779923 1.1837104 1.1973381 1.2141482 1.2267662 1.3367700 1.4931200 1.5246260 1.5536000 1.6629870 1.6981058 1.7384901 1.7594225 1.7871023 1.8266465 1.8561837 1.8850754 1.9208094 1.9337713 1.9670467 1.9896013 2.0329120 2.0868091 2.1288516 2.1362901 2.2287902 2.2409642 2.3210264 2.3771994 2.3865613 2.4284176 2.4575740 2.5178669 2.5234142 2.5675458 2.6168925 2.6473369 2.6770278 2.6973261 2.7526640 2.8064957 2.8109969 2.8509073 2.8990398 2.9097153 2.9598575 2.9893496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2453.863 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.65000 142 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558423 -4.1557941 -4.1550764 -4.1550570 -4.1546754 -4.1539970 -1.6147300 -1.6140667 -0.7237284 -0.7180918 -0.6665781 -0.6467711 -0.6203836 -0.6145909 -0.4085430 -0.4018988 -0.3929696 -0.3774436 -0.3656682 -0.3615804 0.1843301 0.1935272 0.2478271 0.2611817 0.2756683 0.2812543 0.2927255 0.3063707 0.3313840 0.3374364 0.3730795 0.3940942 0.4327023 0.4603379 0.4808837 0.4838347 0.5033164 0.5225779 0.5268594 0.5407897 0.5471062 0.5554736 0.5601955 0.5638576 0.6020615 0.6153230 0.7299241 0.7350059 0.9477222 0.9494935 0.9541797 0.9592307 0.9662934 0.9666318 0.9682849 0.9688407 0.9712657 0.9770233 0.9775584 0.9792809 0.9832048 0.9853149 1.0888214 1.1029529 1.1178727 1.1635449 1.1717892 1.1843628 1.1893140 1.2019277 1.2248671 1.2324024 1.3920215 1.4605134 1.5379977 1.5499439 1.6205883 1.7062960 1.7446750 1.7532505 1.7697631 1.7959980 1.8152180 1.8673787 1.9236245 1.9382282 1.9590922 2.0168481 2.0237068 2.1149109 2.1362035 2.1527471 2.2271661 2.2418551 2.2792613 2.3310169 2.3595141 2.4234327 2.4478867 2.5317511 2.5557070 2.6036291 2.6364484 2.6372824 2.6823476 2.7142566 2.7792246 2.7979801 2.8191079 2.8684962 2.8785544 2.8964228 2.9310546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2464.406 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.75000 143 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558438 -4.1557708 -4.1550959 -4.1550281 -4.1546892 -4.1540359 -1.6155706 -1.6132104 -0.7339003 -0.7085978 -0.6707580 -0.6413179 -0.6241220 -0.6095337 -0.4080726 -0.4041581 -0.3971483 -0.3761398 -0.3675844 -0.3553116 0.1790076 0.1923278 0.2374881 0.2551089 0.2731068 0.2932095 0.3046092 0.3071369 0.3273061 0.3412744 0.3732105 0.3989398 0.4304298 0.4564399 0.4718717 0.4888782 0.5010317 0.5191461 0.5327357 0.5442320 0.5507481 0.5544838 0.5631140 0.5699090 0.5908749 0.6119570 0.7053768 0.7634232 0.9466074 0.9495781 0.9535115 0.9600707 0.9654606 0.9664866 0.9686757 0.9691200 0.9725890 0.9765606 0.9778783 0.9810555 0.9830358 0.9850498 1.0847278 1.1023122 1.1123947 1.1517933 1.1569932 1.1873497 1.2032383 1.2159598 1.2359706 1.2451349 1.4077913 1.4543492 1.5367725 1.5596180 1.6064040 1.6988089 1.7259521 1.7475991 1.7666603 1.7948383 1.8088938 1.8622034 1.8996792 1.9482401 1.9586103 2.0198126 2.0240581 2.1135136 2.1420174 2.1690265 2.2198198 2.2271980 2.2808718 2.3445273 2.3498128 2.4205243 2.4721509 2.5389319 2.5884597 2.6090142 2.6144359 2.6538889 2.6895852 2.7423518 2.7756316 2.8055951 2.8417552 2.8531642 2.8848800 2.9208866 2.9328039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 931 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 931 128 allocate hpanel 0.9 MB dimensions 931 128 allocate spanelus 0.9 MB dimensions 931 128 allocate slen 0.9 MB dimensions 931 128 allocate x2 0.9 MB dimensions 931 128 allocate legendre 11.8 MB dimensions 931 13 128 allocate al,bl (row) 0.3 MB dimensions 931 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 931 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 931 6 allocate phsc 0.0 MB dimensions 931 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6724.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5763.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2831.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1235.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.35000 144 MATRIX SIZE 931 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558568 -4.1558458 -4.1551173 -4.1550927 -4.1546436 -4.1539344 -1.6177188 -1.6114686 -0.7222610 -0.6909892 -0.6597016 -0.6476667 -0.6304049 -0.6225712 -0.4165358 -0.4014853 -0.3942108 -0.3907901 -0.3834498 -0.3695584 0.1729374 0.2301239 0.2382946 0.2664174 0.2738105 0.2816656 0.3006742 0.3206222 0.3304511 0.3395658 0.3592721 0.4014741 0.4429863 0.4732486 0.4858918 0.4995750 0.5113340 0.5248549 0.5300252 0.5363479 0.5510836 0.5533753 0.5625564 0.5754919 0.5978177 0.6712847 0.6824922 0.7633434 0.9454198 0.9484339 0.9525395 0.9555983 0.9653293 0.9657070 0.9678852 0.9727248 0.9738680 0.9761518 0.9781942 0.9827361 0.9872592 0.9874354 1.0493299 1.0599415 1.1203875 1.1249330 1.1381396 1.1671803 1.1761178 1.1824584 1.1984641 1.2334765 1.2898122 1.4960383 1.5115085 1.5822700 1.6865084 1.7002166 1.7535646 1.7831259 1.7981305 1.8332705 1.8830091 1.8868182 1.9058199 1.9528679 1.9709379 2.0034409 2.0333625 2.0667638 2.0855052 2.1593484 2.2123427 2.2647931 2.3804811 2.4004138 2.4138761 2.4414619 2.4706636 2.4840520 2.5053957 2.5661873 2.5988796 2.6258929 2.6538689 2.6967720 2.7532991 2.8095235 2.8345910 2.8831172 2.9276759 2.9413716 2.9475255 2.9621561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 923 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 923 128 allocate hpanel 0.9 MB dimensions 923 128 allocate spanelus 0.9 MB dimensions 923 128 allocate slen 0.9 MB dimensions 923 128 allocate x2 0.9 MB dimensions 923 128 allocate legendre 11.7 MB dimensions 923 13 128 allocate al,bl (row) 0.3 MB dimensions 923 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 923 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 923 6 allocate phsc 0.0 MB dimensions 923 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5242.203 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6048.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2833.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 1213.999 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.45000 145 MATRIX SIZE 923 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558161 -4.1558016 -4.1550902 -4.1550556 -4.1545541 -4.1538666 -1.6170334 -1.6119989 -0.7267400 -0.6915984 -0.6676971 -0.6431762 -0.6344784 -0.6184241 -0.4103250 -0.4023540 -0.3916330 -0.3871672 -0.3806551 -0.3633832 0.1760517 0.2170250 0.2342101 0.2651788 0.2843924 0.2882945 0.2948468 0.3237930 0.3345057 0.3373987 0.3486898 0.3971417 0.4449772 0.4674682 0.4715515 0.4971854 0.4988196 0.5282496 0.5362217 0.5389695 0.5513703 0.5550697 0.5627960 0.5737543 0.6001195 0.6539021 0.6769547 0.7672555 0.9472251 0.9508005 0.9532005 0.9555854 0.9653212 0.9673149 0.9689873 0.9730206 0.9735838 0.9756864 0.9770061 0.9822959 0.9845909 0.9884201 1.0657980 1.0671107 1.1137245 1.1363181 1.1423680 1.1740127 1.1884011 1.1953696 1.2093054 1.2333193 1.3201899 1.4873558 1.5130197 1.5874072 1.6696328 1.7081841 1.7416009 1.7759843 1.8077800 1.8134526 1.8411327 1.8792921 1.8921387 1.9585082 1.9873354 2.0051190 2.0324036 2.0739389 2.0890244 2.1750632 2.2198493 2.2347374 2.3538585 2.3885724 2.4311074 2.4443191 2.4446566 2.4751261 2.4986420 2.5670192 2.5684186 2.6245373 2.6927120 2.7421990 2.7787264 2.7853197 2.8700333 2.8862305 2.9118712 2.9283133 2.9387318 2.9922692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 1227.187 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45000 0.55000 146 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558301 -4.1557989 -4.1550863 -4.1550810 -4.1545972 -4.1539220 -1.6160940 -1.6127612 -0.7292313 -0.7029992 -0.6664171 -0.6481238 -0.6279152 -0.6150264 -0.4056432 -0.4020750 -0.3912674 -0.3811545 -0.3744615 -0.3595894 0.1787537 0.2035524 0.2379855 0.2613288 0.2733875 0.2961287 0.3015101 0.3140628 0.3267876 0.3455290 0.3542087 0.3995941 0.4351601 0.4559806 0.4777326 0.4879772 0.4968737 0.5252783 0.5333718 0.5424609 0.5496894 0.5556107 0.5591333 0.5733012 0.5948999 0.6245525 0.6961550 0.7628599 0.9485379 0.9499034 0.9540840 0.9579742 0.9659037 0.9674086 0.9693593 0.9706241 0.9742513 0.9754844 0.9766042 0.9813636 0.9827739 0.9853996 1.0782258 1.0957247 1.1156319 1.1435438 1.1506156 1.1835342 1.1987543 1.2094515 1.2249575 1.2280955 1.3599450 1.4702140 1.5320848 1.5710533 1.6603590 1.6913100 1.7202034 1.7650302 1.7774718 1.8097292 1.8373538 1.8793659 1.8968732 1.9418824 1.9612444 2.0066806 2.0565332 2.0854398 2.1325786 2.1584312 2.2078686 2.2343240 2.3044619 2.3574851 2.4195805 2.4261326 2.4534434 2.4917526 2.5126411 2.5597549 2.6003477 2.6493844 2.7089059 2.7472547 2.7758520 2.7867228 2.8467863 2.8671350 2.8840839 2.9133733 2.9650947 2.9935941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6789.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2486.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.65000 147 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558410 -4.1558241 -4.1551065 -4.1550906 -4.1546136 -4.1539522 -1.6150219 -1.6137018 -0.7272414 -0.7178690 -0.6597946 -0.6546319 -0.6195383 -0.6149104 -0.4018718 -0.3999995 -0.3910872 -0.3838351 -0.3643244 -0.3584465 0.1818506 0.1917545 0.2473386 0.2586237 0.2666977 0.2854306 0.3024459 0.3029424 0.3316152 0.3411626 0.3799305 0.4014837 0.4328861 0.4468146 0.4785275 0.4802444 0.5049086 0.5168337 0.5318138 0.5335676 0.5465334 0.5557943 0.5618485 0.5678217 0.5948933 0.6027742 0.7220492 0.7483939 0.9484458 0.9491174 0.9561707 0.9580634 0.9665169 0.9668148 0.9687223 0.9693355 0.9739965 0.9760309 0.9779813 0.9802659 0.9814048 0.9821390 1.0931334 1.1091866 1.1330820 1.1521333 1.1675498 1.1851475 1.1902097 1.2070369 1.2367435 1.2421754 1.4052821 1.4614546 1.5390932 1.5440852 1.6435064 1.6739300 1.7213626 1.7453664 1.7652474 1.7882255 1.8252028 1.8489641 1.9336874 1.9431854 1.9622624 1.9973445 2.0768501 2.0935007 2.1465897 2.1642072 2.2108528 2.2344304 2.2602723 2.2961231 2.4119196 2.4169992 2.4632502 2.5048892 2.5451931 2.5727748 2.6423921 2.6525202 2.7340415 2.7582845 2.7812172 2.7852620 2.8011233 2.8304574 2.8874971 2.9201280 2.9404689 2.9930072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 939 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 939 6 allocate phsc 0.0 MB dimensions 939 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5519.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5519.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2905.039 Mflops Seclr4(Backtransform (CPU)) : 0.020 1256.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.75000 148 MATRIX SIZE 939 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558504 -4.1558133 -4.1551122 -4.1550568 -4.1546469 -4.1539919 -1.6147496 -1.6139389 -0.7295261 -0.7203527 -0.6616787 -0.6512627 -0.6179771 -0.6125749 -0.4027352 -0.4014299 -0.3915529 -0.3833375 -0.3612172 -0.3566379 0.1821809 0.1864444 0.2467000 0.2589118 0.2641458 0.2806670 0.3012325 0.3046121 0.3331750 0.3396474 0.3930677 0.4008599 0.4319184 0.4447397 0.4755799 0.4798392 0.5057193 0.5179019 0.5280424 0.5379743 0.5428376 0.5455088 0.5679620 0.5699192 0.5910014 0.5994772 0.7267253 0.7477946 0.9479154 0.9489260 0.9554878 0.9585201 0.9662169 0.9666623 0.9683263 0.9688026 0.9739106 0.9760462 0.9786064 0.9798205 0.9814527 0.9817834 1.0971220 1.1077384 1.1365292 1.1588600 1.1683766 1.1865167 1.1924526 1.2057076 1.2475978 1.2487461 1.4390241 1.4529547 1.5302701 1.5331911 1.6301473 1.6683494 1.7195914 1.7398752 1.7609238 1.7806091 1.8115991 1.8401525 1.9407362 1.9495829 1.9545829 2.0051693 2.0689933 2.1033717 2.1469719 2.1611723 2.2257593 2.2339742 2.2516329 2.2751087 2.3886505 2.4151329 2.4819440 2.5197411 2.5742962 2.5954032 2.6424435 2.6510250 2.7297409 2.7588094 2.7680919 2.7896127 2.8268393 2.8491670 2.8810316 2.9279252 2.9592849 2.9880828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.55000 0.35000 149 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558351 -4.1558044 -4.1551107 -4.1550558 -4.1546608 -4.1539651 -1.6162899 -1.6126621 -0.7225339 -0.7084457 -0.6609294 -0.6513671 -0.6217782 -0.6195169 -0.4129358 -0.4007432 -0.3927079 -0.3799014 -0.3745658 -0.3654236 0.1784651 0.2107394 0.2488143 0.2601836 0.2728620 0.2841759 0.3020934 0.3085768 0.3262238 0.3477340 0.3495176 0.4042909 0.4303502 0.4675321 0.4845267 0.4915907 0.5112553 0.5200980 0.5330218 0.5361642 0.5496506 0.5516114 0.5560122 0.5685743 0.5971992 0.6474845 0.7028916 0.7508859 0.9479825 0.9496330 0.9533699 0.9573202 0.9663767 0.9672312 0.9678800 0.9698859 0.9721431 0.9750758 0.9785191 0.9814163 0.9840993 0.9858288 1.0681407 1.0933107 1.1283579 1.1385588 1.1544879 1.1779926 1.1837075 1.1973407 1.2141479 1.2267671 1.3367692 1.4931283 1.5246154 1.5535998 1.6629867 1.6981009 1.7385194 1.7594230 1.7870772 1.8266467 1.8561762 1.8850916 1.9207953 1.9337714 1.9670580 1.9896134 2.0329025 2.0867873 2.1288618 2.1362919 2.2287979 2.2409630 2.3210377 2.3771928 2.3865481 2.4284142 2.4575828 2.5178543 2.5234230 2.5675471 2.6168953 2.6473352 2.6770228 2.6973335 2.7526662 2.8064953 2.8109953 2.8509061 2.8990506 2.9097080 2.9598618 2.9893442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 1227.187 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.55000 0.45000 150 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558301 -4.1557928 -4.1551023 -4.1550713 -4.1546002 -4.1539190 -1.6160940 -1.6127612 -0.7292311 -0.7029994 -0.6664170 -0.6481244 -0.6279147 -0.6150264 -0.4056436 -0.4020748 -0.3912670 -0.3811542 -0.3744620 -0.3595895 0.1787547 0.2035502 0.2379864 0.2613257 0.2733758 0.2961379 0.3015469 0.3140365 0.3267921 0.3455264 0.3541976 0.3996007 0.4351475 0.4560088 0.4777020 0.4879785 0.4969135 0.5251728 0.5334961 0.5423645 0.5496952 0.5555440 0.5592278 0.5733296 0.5948997 0.6245394 0.6961574 0.7628585 0.9485367 0.9499048 0.9540832 0.9579743 0.9659039 0.9674094 0.9693593 0.9706237 0.9742515 0.9754846 0.9766038 0.9813632 0.9827738 0.9853999 1.0782252 1.0957252 1.1156326 1.1435428 1.1506151 1.1835347 1.1987534 1.2094527 1.2249578 1.2280955 1.3599443 1.4702168 1.5320816 1.5710533 1.6603581 1.6912907 1.7202442 1.7650074 1.7774631 1.8097745 1.8373095 1.8793453 1.8969079 1.9418757 1.9612562 2.0066795 2.0565263 2.0854282 2.1325855 2.1584341 2.2078672 2.2343279 2.3044744 2.3574643 2.4195796 2.4261412 2.4534489 2.4917467 2.5126365 2.5597563 2.6003493 2.6493871 2.7088992 2.7472625 2.7758718 2.7867033 2.8467850 2.8671242 2.8840910 2.9133655 2.9651167 2.9935894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5310.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5689.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2795.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 2449.088 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.55000 0.55000 151 MATRIX SIZE 927 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557977 -4.1557940 -4.1550890 -4.1550297 -4.1545977 -4.1539203 -1.6157349 -1.6130209 -0.7339869 -0.7003763 -0.6749553 -0.6404743 -0.6324135 -0.6113374 -0.4053930 -0.3993113 -0.3910194 -0.3760471 -0.3752956 -0.3557115 0.1792756 0.1961087 0.2341627 0.2541757 0.2850857 0.2871765 0.3095586 0.3145897 0.3264177 0.3386693 0.3695082 0.3972882 0.4324739 0.4580958 0.4672420 0.4853595 0.4888008 0.5243374 0.5363737 0.5480346 0.5485649 0.5530874 0.5628911 0.5720882 0.5919402 0.6081158 0.6958592 0.7681109 0.9486739 0.9493731 0.9529629 0.9616912 0.9660247 0.9676031 0.9692803 0.9704298 0.9732535 0.9763466 0.9766932 0.9803249 0.9822295 0.9869400 1.0902452 1.0955587 1.1065079 1.1490107 1.1521039 1.2019883 1.2162284 1.2177163 1.2254743 1.2301394 1.3926497 1.4503669 1.5377666 1.5800064 1.6396997 1.6670743 1.7163483 1.7679211 1.7864395 1.8052021 1.8114339 1.8430059 1.9121631 1.9499378 1.9648313 1.9942877 2.0330377 2.1346577 2.1412685 2.1752919 2.1828831 2.2413105 2.2859623 2.3292534 2.3970439 2.4364226 2.4475153 2.5040700 2.5199374 2.5500708 2.6271411 2.6710842 2.6994862 2.7290162 2.7887578 2.8104298 2.8440581 2.8750726 2.8969400 2.9510042 2.9613104 2.9904112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5362.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6187.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.55000 0.65000 152 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558344 -4.1557855 -4.1551186 -4.1550404 -4.1546046 -4.1539428 -1.6152686 -1.6134236 -0.7342088 -0.7090618 -0.6706682 -0.6445720 -0.6259758 -0.6104355 -0.4034989 -0.3981697 -0.3925044 -0.3802447 -0.3672973 -0.3545398 0.1802686 0.1902154 0.2375549 0.2543285 0.2735006 0.2957816 0.2989453 0.3088785 0.3287666 0.3401479 0.3864117 0.3993529 0.4284652 0.4510993 0.4723490 0.4825852 0.4921846 0.5227998 0.5316198 0.5383444 0.5488526 0.5543519 0.5619192 0.5695612 0.5896126 0.6016308 0.7077174 0.7630814 0.9482889 0.9490469 0.9537159 0.9619317 0.9662794 0.9666571 0.9686349 0.9696750 0.9736254 0.9762487 0.9784059 0.9795414 0.9818294 0.9846245 1.0948601 1.1066297 1.1143058 1.1553486 1.1562702 1.1978795 1.2125988 1.2144107 1.2400809 1.2407656 1.4243775 1.4458413 1.5333066 1.5617321 1.6313801 1.6579625 1.7197012 1.7547191 1.7627991 1.7936991 1.8053059 1.8682691 1.9027064 1.9425749 1.9505462 2.0245145 2.0407725 2.1243492 2.1568709 2.1716919 2.1891629 2.2437023 2.2745163 2.2824178 2.3886932 2.4313335 2.4588229 2.5134556 2.5460507 2.5636241 2.6522551 2.6657574 2.7178790 2.7371705 2.7892188 2.8059280 2.8165607 2.8552756 2.9013725 2.9329925 2.9455981 2.9874632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 939 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 939 6 allocate phsc 0.0 MB dimensions 939 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5519.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5913.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 2830.550 Mflops Seclr4(Backtransform (CPU)) : 0.010 2512.905 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.55000 0.75000 153 MATRIX SIZE 939 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558441 -4.1558071 -4.1551367 -4.1550482 -4.1546497 -4.1539858 -1.6147496 -1.6139389 -0.7295257 -0.7203532 -0.6616786 -0.6512631 -0.6179769 -0.6125748 -0.4027352 -0.4014298 -0.3915529 -0.3833377 -0.3612160 -0.3566390 0.1821897 0.1864346 0.2467082 0.2588877 0.2641568 0.2806703 0.3012426 0.3046097 0.3331673 0.3396545 0.3930577 0.4008626 0.4319107 0.4447536 0.4756303 0.4797979 0.5056950 0.5180028 0.5278015 0.5379662 0.5429346 0.5455922 0.5681212 0.5697505 0.5909981 0.5994690 0.7267274 0.7477928 0.9479150 0.9489263 0.9554877 0.9585200 0.9662176 0.9666621 0.9683259 0.9688029 0.9739105 0.9760470 0.9786067 0.9798198 0.9814523 0.9817835 1.0971217 1.1077387 1.1365286 1.1588599 1.1683780 1.1865168 1.1924515 1.2057068 1.2475975 1.2487479 1.4390476 1.4529214 1.5302709 1.5332087 1.6301144 1.6683757 1.7195971 1.7398809 1.7609197 1.7806061 1.8115698 1.8401772 1.9406922 1.9496260 1.9545869 2.0051692 2.0689953 2.1033517 2.1469811 2.1611669 2.2257741 2.2339938 2.2516277 2.2750863 2.3886600 2.4151195 2.4819531 2.5197369 2.5742955 2.5954044 2.6424407 2.6510207 2.7297560 2.7588110 2.7680794 2.7896154 2.8268495 2.8491560 2.8810485 2.9279135 2.9592848 2.9880775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6227.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2917.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2453.863 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.65000 0.35000 154 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558299 -4.1557884 -4.1551021 -4.1550527 -4.1546710 -4.1539981 -1.6147300 -1.6140667 -0.7237270 -0.7180933 -0.6665781 -0.6467714 -0.6203835 -0.6145906 -0.4085430 -0.4018986 -0.3929696 -0.3774440 -0.3656665 -0.3615819 0.1843379 0.1935173 0.2478459 0.2611360 0.2756930 0.2812439 0.2927494 0.3063738 0.3313761 0.3374407 0.3730770 0.3940800 0.4327004 0.4603706 0.4809189 0.4837922 0.5032988 0.5227663 0.5265700 0.5407594 0.5471920 0.5555315 0.5604264 0.5636142 0.6020960 0.6152899 0.7299482 0.7349830 0.9477215 0.9494940 0.9541796 0.9592302 0.9662935 0.9666320 0.9682847 0.9688409 0.9712658 0.9770236 0.9775593 0.9792802 0.9832047 0.9853145 1.0888216 1.1029525 1.1178720 1.1635445 1.1717942 1.1843568 1.1893165 1.2019241 1.2248693 1.2324040 1.3920217 1.4605101 1.5380032 1.5499441 1.6205765 1.7063066 1.7447083 1.7532577 1.7697273 1.7960009 1.8151906 1.8673999 1.9236021 1.9382417 1.9591044 2.0168466 2.0237079 2.1148887 2.1362046 2.1527526 2.2271800 2.2418583 2.2792736 2.3309921 2.3595132 2.4234338 2.4478871 2.5317512 2.5557101 2.6036270 2.6364452 2.6372759 2.6823628 2.7142532 2.7792246 2.7979918 2.8191046 2.8684938 2.8785621 2.8964044 2.9310702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5819.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3017.706 Mflops Seclr4(Backtransform (CPU)) : 0.020 1243.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.65000 0.45000 155 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558429 -4.1558238 -4.1551199 -4.1550824 -4.1546203 -4.1539388 -1.6150219 -1.6137018 -0.7272409 -0.7178695 -0.6597943 -0.6546324 -0.6195379 -0.6149104 -0.4018718 -0.3999995 -0.3910872 -0.3838351 -0.3643241 -0.3584469 0.1818551 0.1917487 0.2473455 0.2586142 0.2666895 0.2854431 0.3024329 0.3029617 0.3316105 0.3411670 0.3799207 0.4014819 0.4328792 0.4468433 0.4784897 0.4802576 0.5049906 0.5167394 0.5316545 0.5337284 0.5463782 0.5560165 0.5619685 0.5676492 0.5949461 0.6027253 0.7220529 0.7483907 0.9484454 0.9491177 0.9561701 0.9580636 0.9665164 0.9668159 0.9687219 0.9693357 0.9739966 0.9760313 0.9779813 0.9802652 0.9814050 0.9821390 1.0931333 1.1091866 1.1330822 1.1521316 1.1675516 1.1851479 1.1902089 1.2070355 1.2367451 1.2421756 1.4052819 1.4614536 1.5390630 1.5441205 1.6434846 1.6739424 1.7213851 1.7453550 1.7652395 1.7882519 1.8251404 1.8490033 1.9336669 1.9431880 1.9622847 1.9973472 2.0768475 2.0934852 2.1465909 2.1642063 2.2108618 2.2344329 2.2602970 2.2960931 2.4119065 2.4170157 2.4632541 2.5048825 2.5451923 2.5727748 2.6423860 2.6525257 2.7340574 2.7582713 2.7811962 2.7852821 2.8011325 2.8304515 2.8875024 2.9201111 2.9404896 2.9929951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6702.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5745.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.65000 0.55000 156 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558314 -4.1557953 -4.1551125 -4.1550365 -4.1546092 -4.1539414 -1.6152686 -1.6134236 -0.7342089 -0.7090618 -0.6706682 -0.6445720 -0.6259757 -0.6104355 -0.4034990 -0.3981697 -0.3925044 -0.3802442 -0.3672981 -0.3545394 0.1802668 0.1902173 0.2375550 0.2543264 0.2735050 0.2957751 0.2989517 0.3088732 0.3287693 0.3401469 0.3864103 0.3993576 0.4284669 0.4510939 0.4723151 0.4826100 0.4922150 0.5227675 0.5317124 0.5381839 0.5490182 0.5542478 0.5619596 0.5695175 0.5896558 0.6016097 0.7077177 0.7630810 0.9482890 0.9490470 0.9537158 0.9619315 0.9662794 0.9666575 0.9686346 0.9696753 0.9736254 0.9762482 0.9784058 0.9795412 0.9818295 0.9846249 1.0948598 1.1066298 1.1143065 1.1553479 1.1562698 1.1978796 1.2125995 1.2144115 1.2400795 1.2407659 1.4243737 1.4458468 1.5333074 1.5617255 1.6313998 1.6579419 1.7197047 1.7547209 1.7627885 1.7937436 1.8052813 1.8682398 1.9027221 1.9426013 1.9505242 2.0245156 2.0407699 2.1243602 2.1568535 2.1716974 2.1891628 2.2437086 2.2745205 2.2824067 2.3886963 2.4313359 2.4588238 2.5134540 2.5460436 2.5636277 2.6522531 2.6657699 2.7178628 2.7371796 2.7892315 2.8059206 2.8165381 2.8552893 2.9013583 2.9330059 2.9455912 2.9874912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5293.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6107.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2940.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 2422.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.65000 0.65000 157 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1557922 -4.1557812 -4.1550624 -4.1550461 -4.1546191 -4.1539614 -1.6154578 -1.6132562 -0.7365148 -0.7034935 -0.6769462 -0.6368434 -0.6303661 -0.6085360 -0.4063051 -0.3999552 -0.3951842 -0.3736567 -0.3712378 -0.3532589 0.1792840 0.1903457 0.2341957 0.2505563 0.2856588 0.2860504 0.3087836 0.3105020 0.3267463 0.3362991 0.3838942 0.3971667 0.4290035 0.4567260 0.4665472 0.4863030 0.4923468 0.5194680 0.5359942 0.5414806 0.5505144 0.5571862 0.5614443 0.5686302 0.5898957 0.6050921 0.7004892 0.7688299 0.9476724 0.9488658 0.9530059 0.9641160 0.9657969 0.9662914 0.9688313 0.9688793 0.9726378 0.9764821 0.9787212 0.9806470 0.9819597 0.9868012 1.0940469 1.0968619 1.1056055 1.1520063 1.1566891 1.2005286 1.2205292 1.2248986 1.2323270 1.2410326 1.4277614 1.4412899 1.5329059 1.5773572 1.5963172 1.6712606 1.7306323 1.7501658 1.7784160 1.7957113 1.8052389 1.8409857 1.9047459 1.9530048 1.9646508 1.9824182 2.0385967 2.1330107 2.1553291 2.1755085 2.2041702 2.2406955 2.2724357 2.3167108 2.3539740 2.4243203 2.4589945 2.5356533 2.5637162 2.5790809 2.6387123 2.6702499 2.6901447 2.7271718 2.7930529 2.8202579 2.8427987 2.8787611 2.8902202 2.9206300 2.9255458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 934 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 934 6 allocate phsc 0.0 MB dimensions 934 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6267.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2936.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 1232.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.65000 0.75000 158 MATRIX SIZE 934 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558290 -4.1557623 -4.1551285 -4.1550171 -4.1546878 -4.1540390 -1.6155706 -1.6132104 -0.7339000 -0.7085982 -0.6707579 -0.6413186 -0.6241214 -0.6095335 -0.4080721 -0.4041587 -0.3971480 -0.3761402 -0.3675838 -0.3553121 0.1790104 0.1923241 0.2374896 0.2551082 0.2730854 0.2932128 0.3047803 0.3069993 0.3272902 0.3412849 0.3731941 0.3989485 0.4304185 0.4564461 0.4719163 0.4888652 0.5010084 0.5191215 0.5327248 0.5440620 0.5507194 0.5547215 0.5632475 0.5697924 0.5908606 0.6119453 0.7053782 0.7634223 0.9466070 0.9495782 0.9535115 0.9600702 0.9654612 0.9664868 0.9686748 0.9691207 0.9725892 0.9765615 0.9778783 0.9810552 0.9830357 0.9850495 1.0847277 1.1023114 1.1123950 1.1517942 1.1569932 1.1873490 1.2032361 1.2159609 1.2359714 1.2451360 1.4077951 1.4543373 1.5367955 1.5596099 1.6063866 1.6988319 1.7259458 1.7475958 1.7666927 1.7947988 1.8088746 1.8622418 1.8996509 1.9482415 1.9586324 2.0198173 2.0240487 2.1134846 2.1420310 2.1690267 2.2198383 2.2272003 2.2808680 2.3445055 2.3498265 2.4205175 2.4721547 2.5389359 2.5884551 2.6090126 2.6144382 2.6538794 2.6896007 2.7423433 2.7756369 2.8056133 2.8417549 2.8531542 2.8848810 2.9208900 2.9327872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 936 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 936 6 allocate phsc 0.0 MB dimensions 936 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) : 0.2 Wall Time for VxV (hns) : 0.0 112 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6833.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5857.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3215.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 1226.534 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.35000 0.35000 0.35000 159 MATRIX SIZE 936 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.1558847 -4.1558847 -4.1551185 -4.1551185 -4.1546652 -4.1539233 -1.6182722 -1.6110978 -0.7160048 -0.6836302 -0.6456317 -0.6456317 -0.6380913 -0.6380913 -0.4115089 -0.4115089 -0.3947654 -0.3947654 -0.3876747 -0.3760914 0.1759298 0.2434178 0.2434178 0.2497859 0.2835063 0.2835063 0.2921337 0.3212633 0.3212633 0.3610626 0.3610626 0.3804483 0.4768775 0.4768775 0.4976733 0.5026705 0.5101815 0.5101815 0.5330051 0.5330051 0.5526205 0.5528464 0.5691346 0.5691346 0.6358363 0.6358363 0.7336550 0.7336550 0.9442706 0.9442706 0.9552244 0.9552244 0.9607074 0.9647301 0.9674395 0.9739848 0.9759148 0.9759148 0.9796430 0.9796430 0.9913356 0.9919204 1.0398668 1.0398668 1.1118658 1.1118658 1.1118691 1.1527209 1.1748332 1.1748332 1.2114957 1.2114957 1.2685342 1.4812122 1.5053425 1.5876465 1.7142603 1.7430417 1.7430417 1.8274367 1.8301740 1.8301740 1.8634282 1.8983347 1.8983347 1.9329991 2.0061789 2.0061789 2.0583631 2.0583631 2.1146868 2.1146868 2.1946858 2.2942978 2.3445328 2.3909715 2.4284885 2.4284885 2.4952860 2.4952860 2.5482219 2.5609206 2.5609206 2.5633369 2.6651261 2.6651261 2.7766501 2.7766501 2.8298902 2.9015631 2.9688884 2.9688884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 933 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 933 6 allocate phsc 0.0 MB dimensions 933 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) : 0.2 Wall Time for VxV (hns) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5414.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5801.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2849.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 2480.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.35000 0.45000 160 MATRIX SIZE 933 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558788 -4.1558679 -4.1551366 -4.1551266 -4.1546200 -4.1539089 -1.6172904 -1.6119201 -0.7164593 -0.6930035 -0.6546373 -0.6477002 -0.6345484 -0.6302648 -0.4144253 -0.3991977 -0.3976696 -0.3900954 -0.3801269 -0.3724263 0.1822067 0.2338374 0.2465016 0.2548948 0.2692561 0.2897653 0.2907176 0.3219417 0.3291718 0.3405358 0.3555104 0.3800772 0.4566223 0.4911991 0.4917191 0.4952848 0.5046373 0.5215527 0.5342541 0.5349667 0.5455666 0.5503976 0.5613058 0.5723720 0.6186289 0.6701760 0.6973072 0.7407221 0.9475444 0.9478862 0.9534963 0.9561863 0.9631036 0.9647147 0.9677273 0.9721259 0.9743843 0.9758408 0.9774827 0.9797704 0.9897374 0.9904090 1.0510319 1.0600737 1.1132894 1.1181725 1.1292276 1.1610650 1.1830160 1.1832901 1.1974164 1.2218067 1.2994404 1.4817301 1.5012654 1.5810604 1.7132562 1.7168324 1.7801680 1.7817755 1.8125781 1.8267936 1.8545103 1.9257137 1.9369757 1.9394555 1.9813049 2.0002839 2.0318439 2.0558763 2.0883158 2.1237564 2.2118682 2.2728669 2.3484361 2.4127307 2.4139070 2.4416828 2.4756625 2.4759975 2.4955758 2.5419529 2.5548954 2.5958284 2.6229843 2.7204691 2.7701944 2.7881973 2.8762710 2.9239294 2.9408207 2.9670058 2.9797334 2.9877754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 1216.422 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.35000 0.35000 0.55000 161 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558364 -4.1558081 -4.1550961 -4.1550624 -4.1546423 -4.1539525 -1.6160207 -1.6129739 -0.7163710 -0.7085194 -0.6615914 -0.6508440 -0.6260445 -0.6223735 -0.4135986 -0.4002013 -0.3874699 -0.3829461 -0.3723340 -0.3716360 0.1846799 0.2140799 0.2554513 0.2596536 0.2670545 0.2860871 0.2945446 0.3127085 0.3263788 0.3452320 0.3481188 0.3892197 0.4388290 0.4751613 0.4846952 0.4987436 0.5022825 0.5295054 0.5330809 0.5375833 0.5410666 0.5493014 0.5549917 0.5734804 0.6031046 0.6594344 0.7055056 0.7355010 0.9493774 0.9498280 0.9525474 0.9577458 0.9656152 0.9661887 0.9677797 0.9702780 0.9724080 0.9753764 0.9782316 0.9798286 0.9854487 0.9883447 1.0668704 1.0941296 1.1203495 1.1237230 1.1606128 1.1747626 1.1888282 1.1960109 1.1975238 1.2199728 1.3393399 1.4644434 1.5266684 1.5642440 1.6892774 1.7046490 1.7484163 1.7747574 1.7830706 1.8313578 1.8667426 1.8948654 1.9412098 1.9420333 1.9588729 1.9933843 2.0393664 2.0461204 2.1257882 2.1276130 2.2207052 2.2491723 2.3625998 2.3803041 2.4043094 2.4072326 2.4643410 2.4840725 2.4974104 2.5399716 2.5802246 2.6061756 2.6524275 2.7211990 2.7922473 2.8017830 2.8458142 2.8479751 2.9131847 2.9736511 2.9797189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 930 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 930 128 allocate hpanel 0.9 MB dimensions 930 128 allocate spanelus 0.9 MB dimensions 930 128 allocate slen 0.9 MB dimensions 930 128 allocate x2 0.9 MB dimensions 930 128 allocate legendre 11.8 MB dimensions 930 13 128 allocate al,bl (row) 0.3 MB dimensions 930 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 930 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 930 6 allocate phsc 0.0 MB dimensions 930 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5362.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6187.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2979.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 1221.671 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.35000 0.65000 162 MATRIX SIZE 930 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558115 -4.1557826 -4.1550770 -4.1550475 -4.1546274 -4.1539467 -1.6146219 -1.6141829 -0.7244953 -0.7124613 -0.6704161 -0.6449428 -0.6251678 -0.6143275 -0.4102993 -0.3989424 -0.3888570 -0.3741961 -0.3728174 -0.3624977 0.1865413 0.1953339 0.2436547 0.2738045 0.2759400 0.2783066 0.2893315 0.3086842 0.3297367 0.3363911 0.3705254 0.3930972 0.4327432 0.4629814 0.4829993 0.4876984 0.4885371 0.5293589 0.5338658 0.5399484 0.5446209 0.5510819 0.5606202 0.5641039 0.6009966 0.6225859 0.7205012 0.7390421 0.9484659 0.9495697 0.9533034 0.9610389 0.9664799 0.9666466 0.9679516 0.9689891 0.9713435 0.9772908 0.9780841 0.9786949 0.9821479 0.9871404 1.0853576 1.1038748 1.1134771 1.1578949 1.1702180 1.1901648 1.1985213 1.2084776 1.2143169 1.2187156 1.3862865 1.4522698 1.5414427 1.5528310 1.6416797 1.6897354 1.7548282 1.7548490 1.7719409 1.8015050 1.8467245 1.8806207 1.8980647 1.9299534 1.9596058 1.9960107 2.0525009 2.1006652 2.1414608 2.1599059 2.2073742 2.2444984 2.3094972 2.3386080 2.3623334 2.4217310 2.4344700 2.5197261 2.5229817 2.5704161 2.6371936 2.6509575 2.6749878 2.6914759 2.7758898 2.8327097 2.8351696 2.8522405 2.8599397 2.9412519 2.9654844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 922 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 922 128 allocate hpanel 0.9 MB dimensions 922 128 allocate spanelus 0.9 MB dimensions 922 128 allocate slen 0.9 MB dimensions 922 128 allocate x2 0.9 MB dimensions 922 128 allocate legendre 11.7 MB dimensions 922 13 128 allocate al,bl (row) 0.3 MB dimensions 922 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 922 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 922 6 allocate phsc 0.0 MB dimensions 922 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6531.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5598.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2902.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 2401.487 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.45000 163 MATRIX SIZE 922 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558208 -4.1558126 -4.1550832 -4.1550717 -4.1546008 -4.1538950 -1.6165419 -1.6125884 -0.7161801 -0.6963794 -0.6566032 -0.6471313 -0.6357088 -0.6304511 -0.4100189 -0.4005505 -0.3959209 -0.3892905 -0.3763642 -0.3692589 0.1889786 0.2241703 0.2436552 0.2639231 0.2718034 0.2811910 0.2944899 0.3265942 0.3305405 0.3376645 0.3453375 0.3697368 0.4641740 0.4806870 0.4849900 0.5017739 0.5063921 0.5145866 0.5365677 0.5389000 0.5444204 0.5519947 0.5621651 0.5650996 0.6307609 0.6764996 0.6806908 0.7360777 0.9490326 0.9508884 0.9542940 0.9545103 0.9641445 0.9645690 0.9685536 0.9719537 0.9740216 0.9758690 0.9764479 0.9789861 0.9900345 0.9907871 1.0642004 1.0665460 1.1060935 1.1173471 1.1370106 1.1600310 1.1881236 1.1916441 1.2010898 1.2186347 1.3248989 1.4549507 1.5158407 1.5760491 1.7198648 1.7229350 1.7740106 1.7886022 1.7920278 1.8461909 1.8590499 1.8916981 1.9125627 1.9745465 1.9890568 2.0043205 2.0454860 2.0524636 2.0755693 2.1080367 2.2209377 2.2561404 2.3467480 2.4064908 2.4230125 2.4449386 2.4543044 2.4667398 2.4904332 2.5184441 2.5347921 2.5797085 2.6483519 2.7232793 2.7867065 2.8176613 2.8860574 2.9176430 2.9468166 2.9900183 2.9914115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6681.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5726.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 2813.211 Mflops Seclr4(Backtransform (CPU)) : 0.010 2438.091 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.55000 164 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558314 -4.1558156 -4.1551092 -4.1550867 -4.1546289 -4.1539447 -1.6155648 -1.6134127 -0.7171134 -0.7064323 -0.6584967 -0.6540813 -0.6275367 -0.6248280 -0.4086194 -0.4026475 -0.3867246 -0.3854460 -0.3725614 -0.3678797 0.1907227 0.2090569 0.2486427 0.2609774 0.2735436 0.2867682 0.2955287 0.3144237 0.3294888 0.3409579 0.3482376 0.3739134 0.4512625 0.4657112 0.4883383 0.4918898 0.5099138 0.5163371 0.5369839 0.5404787 0.5430613 0.5492355 0.5600159 0.5699302 0.6183335 0.6480490 0.7029558 0.7345265 0.9498560 0.9510568 0.9543176 0.9557236 0.9653372 0.9655539 0.9688731 0.9702954 0.9734701 0.9753403 0.9761838 0.9785356 0.9874036 0.9875840 1.0765764 1.0952010 1.1051022 1.1227660 1.1572147 1.1707617 1.1928456 1.1958480 1.2071337 1.2167646 1.3596752 1.4349616 1.5352064 1.5660695 1.7005380 1.7180463 1.7446109 1.7685528 1.8119750 1.8240069 1.8531723 1.8682363 1.9318963 1.9571288 1.9785021 1.9847413 2.0517103 2.0757899 2.0960807 2.1187542 2.2251376 2.2334713 2.3617941 2.3905833 2.4190309 2.4246954 2.4435517 2.4555695 2.4902258 2.5220790 2.5510918 2.5760287 2.6892656 2.7420956 2.7800528 2.8192264 2.8606643 2.9026902 2.9199777 2.9693132 2.9827103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6659.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2879.923 Mflops Seclr4(Backtransform (CPU)) : 0.020 1227.187 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.65000 165 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558236 -4.1557888 -4.1550729 -4.1550607 -4.1546072 -4.1539214 -1.6144820 -1.6143279 -0.7211208 -0.7152206 -0.6637273 -0.6522249 -0.6229877 -0.6178064 -0.4065131 -0.4006978 -0.3860122 -0.3815097 -0.3680166 -0.3642391 0.1900958 0.1937997 0.2481968 0.2605374 0.2773219 0.2831395 0.2962877 0.3054007 0.3331010 0.3360841 0.3732312 0.3825179 0.4406590 0.4538597 0.4815443 0.4836542 0.5023771 0.5208150 0.5338803 0.5386701 0.5477632 0.5513951 0.5634459 0.5690107 0.6040266 0.6153509 0.7246406 0.7342536 0.9493241 0.9499700 0.9549535 0.9584479 0.9663250 0.9665710 0.9690929 0.9693172 0.9731940 0.9763133 0.9777839 0.9785192 0.9828362 0.9854308 1.0915113 1.1021073 1.1200431 1.1418480 1.1732376 1.1828012 1.1947315 1.2013030 1.2187851 1.2236504 1.4000097 1.4260985 1.5504014 1.5536115 1.6693167 1.6827960 1.7463474 1.7517494 1.7816187 1.8077287 1.8282606 1.8668708 1.9286229 1.9478729 1.9505256 2.0043211 2.0474963 2.1020966 2.1377430 2.1443559 2.2095052 2.2286323 2.3250354 2.3337096 2.3992135 2.4235104 2.4401195 2.4766115 2.5225929 2.5376998 2.6172682 2.6279439 2.7062589 2.7249827 2.7857710 2.8008140 2.8407309 2.8637197 2.9034932 2.9247341 2.9653875 2.9889471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 929 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 929 128 allocate hpanel 0.9 MB dimensions 929 128 allocate spanelus 0.9 MB dimensions 929 128 allocate slen 0.9 MB dimensions 929 128 allocate x2 0.9 MB dimensions 929 128 allocate legendre 11.8 MB dimensions 929 13 128 allocate al,bl (row) 0.3 MB dimensions 929 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 929 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 929 6 allocate phsc 0.0 MB dimensions 929 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) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5345.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5726.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 2889.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 1219.045 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.55000 0.45000 166 MATRIX SIZE 929 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558356 -4.1558184 -4.1550951 -4.1550930 -4.1546338 -4.1539407 -1.6155648 -1.6134127 -0.7171132 -0.7064325 -0.6584965 -0.6540816 -0.6275366 -0.6248279 -0.4086195 -0.4026475 -0.3867244 -0.3854460 -0.3725614 -0.3678798 0.1907233 0.2090562 0.2486430 0.2609794 0.2735199 0.2867901 0.2955426 0.3144133 0.3294890 0.3409564 0.3482276 0.3739213 0.4512465 0.4657364 0.4882975 0.4919381 0.5099566 0.5162292 0.5370326 0.5405628 0.5430928 0.5490936 0.5599831 0.5699932 0.6183299 0.6480474 0.7029575 0.7345252 0.9498541 0.9510593 0.9543157 0.9557246 0.9653369 0.9655544 0.9688733 0.9702950 0.9734702 0.9753404 0.9761836 0.9785356 0.9874030 0.9875845 1.0765759 1.0952020 1.1051024 1.1227653 1.1572136 1.1707632 1.1928450 1.1958484 1.2071335 1.2167647 1.3596749 1.4349624 1.5352060 1.5660690 1.7005396 1.7180288 1.7446466 1.7685393 1.8119644 1.8240046 1.8531702 1.8682484 1.9318787 1.9571562 1.9785117 1.9847234 2.0516992 2.0757763 2.0961072 2.1187480 2.2251353 2.2334747 2.3617954 2.3905753 2.4190223 2.4247043 2.4435660 2.4555660 2.4902166 2.5220864 2.5510874 2.5760294 2.6892608 2.7420985 2.7800639 2.8192140 2.8606678 2.9026912 2.9199791 2.9693153 2.9827075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 926 allocate HS 6.5 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 926 128 allocate hpanel 0.9 MB dimensions 926 128 allocate spanelus 0.9 MB dimensions 926 128 allocate slen 0.9 MB dimensions 926 128 allocate x2 0.9 MB dimensions 926 128 allocate legendre 11.8 MB dimensions 926 13 128 allocate al,bl (row) 0.3 MB dimensions 926 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 926 6 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 926 6 allocate phsc 0.0 MB dimensions 926 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) : 0.2 Wall Time for VxV (hns) : 0.0 113 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6616.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5671.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2940.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 2422.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.35000 0.55000 0.55000 167 MATRIX SIZE 926 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558199 -4.1558042 -4.1550873 -4.1550641 -4.1546499 -4.1539600 -1.6149755 -1.6139314 -0.7203154 -0.7067318 -0.6655439 -0.6487076 -0.6294916 -0.6203796 -0.4068809 -0.4030201 -0.3862914 -0.3817114 -0.3724926 -0.3655404 0.1941768 0.1996651 0.2436947 0.2702260 0.2744150 0.2793191 0.3037298 0.3086358 0.3331287 0.3337999 0.3603222 0.3698458 0.4501090 0.4613636 0.4834974 0.4924193 0.4948614 0.5312026 0.5349263 0.5365653 0.5447215 0.5501363 0.5630718 0.5683548 0.6238819 0.6257404 0.7066231 0.7379086 0.9497914 0.9512992 0.9537778 0.9576606 0.9654270 0.9664617 0.9694780 0.9699386 0.9728745 0.9755429 0.9769834 0.9779382 0.9849887 0.9884136 1.0932960 1.0942797 1.0968139 1.1344000 1.1626417 1.1765119 1.1985032 1.2001436 1.2074516 1.2168275 1.3906815 1.4111283 1.5457949 1.5616070 1.6910696 1.7092108 1.7364272 1.7680955 1.8109256 1.8223888 1.8492671 1.8729583 1.8859896 1.9547112 1.9748368 2.0045027 2.0438796 2.1002345 2.1150687 2.1190884 2.2109367 2.2333441 2.3606627 2.3850550 2.3878626 2.4295512 2.4389707 2.4551900 2.5054234 2.5158303 2.5669535 2.5826902 2.7044959 2.7344926 2.7916999 2.8237147 2.8579195 2.8868947 2.9233359 2.9638276 2.9883802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 928 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 928 6 allocate phsc 0.0 MB dimensions 928 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) : 0.0 114 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5327.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 6147.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2959.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 2454.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.55000 0.65000 168 MATRIX SIZE 928 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558151 -4.1557883 -4.1550843 -4.1550606 -4.1546021 -4.1539241 -1.6144820 -1.6143279 -0.7211206 -0.7152208 -0.6637274 -0.6522249 -0.6229877 -0.6178063 -0.4065129 -0.4006980 -0.3860121 -0.3815099 -0.3680154 -0.3642401 0.1901007 0.1937943 0.2481984 0.2605345 0.2773226 0.2831320 0.2963032 0.3053971 0.3331082 0.3360767 0.3732199 0.3825256 0.4406473 0.4538828 0.4815226 0.4836789 0.5023211 0.5209165 0.5337711 0.5387570 0.5475951 0.5515141 0.5634491 0.5690268 0.6040174 0.6153523 0.7246432 0.7342513 0.9493239 0.9499701 0.9549534 0.9584481 0.9663253 0.9665705 0.9690930 0.9693175 0.9731939 0.9763134 0.9777838 0.9785193 0.9828365 0.9854305 1.0915108 1.1021083 1.1200425 1.1418479 1.1732387 1.1828001 1.1947338 1.2012999 1.2187855 1.2236511 1.4000092 1.4260992 1.5503982 1.5536140 1.6693147 1.6827976 1.7463452 1.7517703 1.7815864 1.8077411 1.8282604 1.8668740 1.9286404 1.9478449 1.9505270 2.0043321 2.0475015 2.1020757 2.1377569 2.1443531 2.2095076 2.2286327 2.3250486 2.3336969 2.3992063 2.4235117 2.4401240 2.4766119 2.5225923 2.5376997 2.6172733 2.6279372 2.7062516 2.7249920 2.7857610 2.8008304 2.8407266 2.8637280 2.9034699 2.9247558 2.9653794 2.9889432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 927 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 927 128 allocate hpanel 0.9 MB dimensions 927 128 allocate spanelus 0.9 MB dimensions 927 128 allocate slen 0.9 MB dimensions 927 128 allocate x2 0.9 MB dimensions 927 128 allocate legendre 11.8 MB dimensions 927 13 128 allocate al,bl (row) 0.3 MB dimensions 927 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 927 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 927 6 allocate phsc 0.0 MB dimensions 927 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) : 0.2 Wall Time for VxV (hns) : 0.0 112 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6638.317 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5689.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3034.659 Mflops Seclr4(Backtransform (CPU)) : 0.010 2406.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45000 0.45000 0.45000 169 MATRIX SIZE 927 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.1558437 -4.1558437 -4.1551049 -4.1551049 -4.1546173 -4.1539089 -1.6158048 -1.6133337 -0.7108376 -0.7000198 -0.6449022 -0.6449022 -0.6422288 -0.6422288 -0.4023644 -0.4023644 -0.3963388 -0.3963388 -0.3723044 -0.3686696 0.1996505 0.2222778 0.2551745 0.2551745 0.2688487 0.2688487 0.3073272 0.3290368 0.3290368 0.3411578 0.3421955 0.3421955 0.4834859 0.4834859 0.4956150 0.4956150 0.5040734 0.5045602 0.5429803 0.5438325 0.5449332 0.5449332 0.5579514 0.5579514 0.6664917 0.6664917 0.7000445 0.7000445 0.9513109 0.9513109 0.9546224 0.9546224 0.9622999 0.9634885 0.9683628 0.9705023 0.9752451 0.9752451 0.9764011 0.9764011 0.9923947 0.9924857 1.0704295 1.0704295 1.0987105 1.0987105 1.1372655 1.1510679 1.1957683 1.1957683 1.2066560 1.2066560 1.3452606 1.4254482 1.5271533 1.5654803 1.7331449 1.7693979 1.7693979 1.7706085 1.8020354 1.8020354 1.9038034 1.9348057 1.9475232 1.9475232 1.9979699 1.9979699 2.0480444 2.0480444 2.0596136 2.0596136 2.2288148 2.2560170 2.3342327 2.3781813 2.4333965 2.4333965 2.4553849 2.4553849 2.4910901 2.5010272 2.5796380 2.5796380 2.6285230 2.6285230 2.8468023 2.8468023 2.9203338 2.9317277 2.9317277 2.9693649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 932 6 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 allocate YL 1.4 MB dimensions 15 932 6 allocate phsc 0.0 MB dimensions 932 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) : 0.2 Wall Time for VxV (hns) : 0.0 112 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6746.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5782.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 2998.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 2432.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45000 0.45000 0.55000 170 MATRIX SIZE 932 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.1558551 -4.1558522 -4.1551308 -4.1551171 -4.1546463 -4.1539539 -1.6148986 -1.6141544 -0.7092945 -0.7073781 -0.6543013 -0.6511906 -0.6342036 -0.6318973 -0.4059857 -0.4025291 -0.3908435 -0.3903819 -0.3699335 -0.3692753 0.2025519 0.2099600 0.2554542 0.2576867 0.2676810 0.2760082 0.3093170 0.3158457 0.3312289 0.3383488 0.3443049 0.3499276 0.4663629 0.4753526 0.4933141 0.5003733 0.5034261 0.5138885 0.5364206 0.5377077 0.5482615 0.5494266 0.5548443 0.5629153 0.6474679 0.6623632 0.7029172 0.7088663 0.9516462 0.9523161 0.9528711 0.9549042 0.9638886 0.9641795 0.9691786 0.9699631 0.9739049 0.9748551 0.9761290 0.9767998 0.9901421 0.9907774 1.0801887 1.0932405 1.0944058 1.0976258 1.1512867 1.1551886 1.1978313 1.2008328 1.2037281 1.2076647 1.3755487 1.4024299 1.5435257 1.5550703 1.7352892 1.7408435 1.7529945 1.7614686 1.8156464 1.8245411 1.8652158 1.9033792 1.9476288 1.9775186 1.9785848 1.9891807 2.0452378 2.0528872 2.0781441 2.0789359 2.2310642 2.2411047 2.3581757 2.3758871 2.4242242 2.4392474 2.4520063 2.4559206 2.4937464 2.5142993 2.5272591 2.5348074 2.6622188 2.6923573 2.8242990 2.8783977 2.8790414 2.8944809 2.9705486 2.9784925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 170 ===> TOTAL CPU TIME: 1.8 (INIT = 0.7 + K-POINTS = 1.2) > SUM OF WALL CLOCK TIMES: 2.0 (INIT = 0.8 + K-POINTS = 1.2) Maximum WALL clock time: 211.086236000061 Maximum CPU time: 208.410000000000