AmO2 0 F 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 2 -0.09848 0.09848 0.09848 0.09848 -0.09848 0.09848 0.09848 0.09848 -0.09848 0.00000 5.07722 5.07722 5.07722 0.00000 5.07722 5.07722 5.07722 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7225 E(BOTTOM)= -3.800 E(TOP)= -1.645 LOCAL ORBITAL :E1_0001: E( 1)= -1.4200 E(BOTTOM)= -1.940 E(TOP)= -200.000 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 E(BOTTOM)= 0.170 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.455397E+00 0.116250E+01 0.177519E+00 -0.958106E-01 0.541734E-01 6 6 6 1 0.552018E+00 -0.208765E+00 -0.139306E+00 -0.400232E+00 0.154218E-01 4 4 4 2 -0.704030E+00 0.251890E-02 0.888518E-01 0.354837E+00 0.643689E-02 3 3 3 3 -0.410153E+00 0.706766E-01 0.316077E+00 0.555243E+00 0.104589E+00 1 1 1 4 0.101619E+01 0.147159E+01 -0.532888E-01 -0.323195E+00 0.220283E-02 0 0 0 5 0.118086E+01 0.248423E+01 -0.333747E-01 -0.281918E+00 0.624174E-03 0 0 0 6 0.130229E+01 0.349631E+01 -0.251507E-01 -0.259481E+00 0.298079E-03 0 0 0 7 0.140632E+01 0.455218E+01 -0.201916E-01 -0.243108E+00 0.168412E-03 0 0 0 8 0.149987E+01 0.566030E+01 -0.168019E-01 -0.230060E+00 0.104489E-03 0 0 0 9 0.158607E+01 0.682249E+01 -0.143217E-01 -0.219189E+00 0.690063E-04 0 0 0 10 0.166667E+01 0.803844E+01 -0.124252E-01 -0.209879E+00 0.477061E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.275638E+00 0.516839E+00 0.735541E+00 -0.156886E+00 0 5 0 1 0.273730E+00 -0.858521E+00 0.969137E+00 0.305830E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.85859 -2.20258 0.00000 LO COEFFICIENT: l,A,B,C 0 0.40291 0.00000 0.66567 LO COEFFICIENT: l,A,B,C 1 0.89724 3.55546 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92926 0.00000 -1.87398 LO COEFFICIENT: l,A,B,C 2 0.84391 6.68684 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92209 1.19654 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 = 26 :E0_0002: E( 0)= -0.5200 E(BOTTOM)= -1.400 E(TOP)= 0.360 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.313622E+00 0.466220E+00 0.330871E+00 0.492259E+00 0.866048E-01 1 1 1 1 0.446626E+00 -0.271061E+00 -0.313071E+00 -0.501087E+00 0.866751E-01 0 0 0 2 0.101648E+01 0.915530E+00 -0.710993E-01 -0.367678E+00 0.309538E-02 0 0 0 3 0.120339E+01 0.185643E+01 -0.450065E-01 -0.325900E+00 0.975224E-03 0 0 0 4 0.134928E+01 0.287970E+01 -0.329372E-01 -0.299028E+00 0.439890E-03 0 0 0 5 0.147625E+01 0.400017E+01 -0.257163E-01 -0.278733E+00 0.233372E-03 0 0 0 6 0.159121E+01 0.521574E+01 -0.208844E-01 -0.262391E+00 0.136698E-03 0 0 0 7 0.169746E+01 0.652174E+01 -0.174309E-01 -0.248756E+00 0.857989E-04 0 0 0 8 0.179689E+01 0.791341E+01 -0.148496E-01 -0.237111E+00 0.567205E-04 0 0 0 9 0.189075E+01 0.938636E+01 -0.128551E-01 -0.226993E+00 0.390596E-04 0 0 0 10 0.197995E+01 0.109367E+02 -0.112739E-01 -0.218084E+00 0.278043E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.211385E-01 0.810540E+00 0.965466E+00 0.766347E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96323 0.91301 0.00000 LO COEFFICIENT: l,A,B,C 0 0.07208 0.00000 -1.06941 LO COEFFICIENT: l,A,B,C 1 0.92198 1.31530 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 = 36 CPTIME ATPAR = 0.1 R-MT= 2.0000000 1.8000000 FRACTIONAL VOLUME WITHIN MT= 0.1280176 0.0933248 ONE/UNIT CELL VOLUME= 0.382024451E-02 LATTICE CONSTANTS ARE: 10.15445 10.15445 10.15445 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.08998 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.09369 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.09369 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.09369 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.09369 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.09369 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.09369 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.09369 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.09369 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02794 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.02794 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.02794 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.02794 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.02794 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02794 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01137 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01137 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01137 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01137 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01137 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01137 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01137 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01137 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01137 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01137 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01137 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01137 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.02724 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.02724 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.02724 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.02724 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.02724 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.02724 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.02724 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.02724 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.02724 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.02724 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.02724 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.02724 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.02724 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.02724 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.02724 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.02724 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.02724 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.02724 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.02724 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.02724 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.02724 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.02724 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.02724 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.02724 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.03007 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.03007 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.03007 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.03007 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.03007 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.03007 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.03007 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.03007 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.01627 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.01627 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.01627 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.01627 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.01627 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.01627 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00646 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00646 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00646 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00646 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00646 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00646 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00646 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00646 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00646 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00646 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00646 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00646 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00646 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00646 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00646 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00646 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00646 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00646 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00646 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00646 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00646 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00646 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00646 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00646 K= 0 -2 -4 IND=24 Matrix size 296 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 296 128 allocate hpanel 0.3 MB dimensions 296 128 allocate spanelus 0.3 MB dimensions 296 128 allocate slen 0.3 MB dimensions 296 128 allocate x2 0.3 MB dimensions 296 128 allocate legendre 3.8 MB dimensions 296 13 128 allocate al,bl (row) 0.1 MB dimensions 296 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 296 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 1296.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 864.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 296 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7099833 -0.7096715 -0.6008327 -0.6008327 -0.4988670 -0.4626681 0.3988429 0.3988429 0.4207446 0.5135975 0.6027919 0.6027919 0.8091327 0.8227453 0.8227453 0.8557199 0.8661034 0.8881090 0.8881090 1.1854741 1.2053518 1.2131714 1.5953327 1.6150656 1.6150656 1.8232838 1.9052856 1.9052856 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 296 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 296 128 allocate hpanel 0.3 MB dimensions 296 128 allocate spanelus 0.3 MB dimensions 296 128 allocate slen 0.3 MB dimensions 296 128 allocate x2 0.3 MB dimensions 296 128 allocate legendre 3.8 MB dimensions 296 13 128 allocate al,bl (row) 0.1 MB dimensions 296 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 296 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 1296.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 864.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 296 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7093538 -0.7349260 -0.6117799 -0.6049771 -0.4992523 -0.4274288 0.4141350 0.4148119 0.4516293 0.4844765 0.6061364 0.6061764 0.8069298 0.8217601 0.8230677 0.8567619 0.8622027 0.8768426 0.8806280 1.1856147 1.2249602 1.2634148 1.5544464 1.5962886 1.5996562 1.7980483 1.9294650 1.9494410 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 289 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 289 128 allocate hpanel 0.3 MB dimensions 289 128 allocate spanelus 0.3 MB dimensions 289 128 allocate slen 0.3 MB dimensions 289 128 allocate x2 0.3 MB dimensions 289 128 allocate legendre 3.7 MB dimensions 289 13 128 allocate al,bl (row) 0.1 MB dimensions 289 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 289 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 804.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2413.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1072.781 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 289 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7085913 -0.7570646 -0.6337680 -0.6086226 -0.4911626 -0.3925857 0.4302591 0.4326704 0.4644961 0.4900429 0.6028257 0.6059966 0.8074640 0.8201891 0.8226734 0.8453254 0.8597456 0.8746919 0.8760281 1.1844320 1.2415374 1.3215214 1.5117356 1.5779962 1.5906092 1.7537357 1.9778740 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 292 allocate HS 0.7 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 292 128 allocate hpanel 0.3 MB dimensions 292 128 allocate spanelus 0.3 MB dimensions 292 128 allocate slen 0.3 MB dimensions 292 128 allocate x2 0.3 MB dimensions 292 128 allocate legendre 3.7 MB dimensions 292 13 128 allocate al,bl (row) 0.1 MB dimensions 292 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 292 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2489.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 829.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 292 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7079054 -0.7720235 -0.6571908 -0.6108399 -0.4822476 -0.3637631 0.4366020 0.4484211 0.4635137 0.5219756 0.5921471 0.6061098 0.8056949 0.8132882 0.8213211 0.8257600 0.8573972 0.8732130 0.8840304 1.1833959 1.2498620 1.3671946 1.4779662 1.5644386 1.5928139 1.7187357 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 289 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 289 128 allocate hpanel 0.3 MB dimensions 289 128 allocate spanelus 0.3 MB dimensions 289 128 allocate slen 0.3 MB dimensions 289 128 allocate x2 0.3 MB dimensions 289 128 allocate legendre 3.7 MB dimensions 289 13 128 allocate al,bl (row) 0.1 MB dimensions 289 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 289 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2413.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1072.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 54.289 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 289 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7074763 -0.7786076 -0.6750224 -0.6110676 -0.4750148 -0.3473518 0.4393522 0.4592725 0.4685825 0.5407131 0.5766486 0.6100772 0.8013929 0.8086930 0.8182019 0.8200639 0.8608090 0.8717728 0.8923696 1.1836818 1.2517627 1.3909146 1.4588494 1.5584721 1.5888107 1.7149532 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 287 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 287 128 allocate hpanel 0.3 MB dimensions 287 128 allocate spanelus 0.3 MB dimensions 287 128 allocate slen 0.3 MB dimensions 287 128 allocate x2 0.3 MB dimensions 287 128 allocate legendre 3.6 MB dimensions 287 13 128 allocate al,bl (row) 0.1 MB dimensions 287 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 287 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2363.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 787.997 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 287 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7074206 -0.7771893 -0.6832469 -0.6092449 -0.4693795 -0.3480939 0.4452515 0.4621439 0.4688889 0.5426639 0.5600046 0.6183839 0.7991002 0.8114523 0.8150294 0.8210304 0.8637158 0.8683880 0.8943872 1.1828714 1.2505624 1.3935197 1.4615944 1.5614668 1.5850411 1.7155044 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 288 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 288 128 allocate hpanel 0.3 MB dimensions 288 128 allocate spanelus 0.3 MB dimensions 288 128 allocate slen 0.3 MB dimensions 288 128 allocate x2 0.3 MB dimensions 288 128 allocate legendre 3.7 MB dimensions 288 13 128 allocate al,bl (row) 0.1 MB dimensions 288 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 288 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 1194.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1061.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 288 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7077549 -0.7689960 -0.6796296 -0.6058302 -0.4653016 -0.3666966 0.4432204 0.4536540 0.4761361 0.5281993 0.5499747 0.6254907 0.8041442 0.8140537 0.8190543 0.8230300 0.8641530 0.8645098 0.8888180 1.1822480 1.2461612 1.3777176 1.4785270 1.5737641 1.5921371 1.7087327 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 291 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 291 128 allocate hpanel 0.3 MB dimensions 291 128 allocate spanelus 0.3 MB dimensions 291 128 allocate slen 0.3 MB dimensions 291 128 allocate x2 0.3 MB dimensions 291 128 allocate legendre 3.7 MB dimensions 291 13 128 allocate al,bl (row) 0.1 MB dimensions 291 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 291 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2464.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 821.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 291 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7083882 -0.7553384 -0.6639967 -0.6017119 -0.4642026 -0.3988168 0.4316389 0.4347288 0.4925296 0.5011706 0.5502960 0.6259753 0.8084040 0.8152330 0.8234729 0.8378408 0.8619149 0.8637967 0.8800694 1.1869156 1.2363340 1.3379102 1.5048189 1.5911544 1.5929078 1.7294173 1.9415098 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 299 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 299 128 allocate hpanel 0.3 MB dimensions 299 128 allocate spanelus 0.3 MB dimensions 299 128 allocate slen 0.3 MB dimensions 299 128 allocate x2 0.3 MB dimensions 299 128 allocate legendre 3.8 MB dimensions 299 13 128 allocate al,bl (row) 0.1 MB dimensions 299 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 299 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2673.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 891.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 299 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7091515 -0.7371339 -0.6390448 -0.5979619 -0.4722136 -0.4331448 0.4128866 0.4158868 0.4644817 0.5176140 0.5580686 0.6177966 0.8102513 0.8150006 0.8218309 0.8573071 0.8587087 0.8690825 0.8776545 1.1945193 1.2212518 1.2791865 1.5411757 1.5921024 1.6134799 1.7555174 1.9048569 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 288 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 288 128 allocate hpanel 0.3 MB dimensions 288 128 allocate spanelus 0.3 MB dimensions 288 128 allocate slen 0.3 MB dimensions 288 128 allocate x2 0.3 MB dimensions 288 128 allocate legendre 3.7 MB dimensions 288 13 128 allocate al,bl (row) 0.1 MB dimensions 288 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 288 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2388.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 796.262 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 288 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7088711 -0.7523464 -0.6095851 -0.6095851 -0.5127102 -0.3978278 0.4315625 0.4315625 0.4472042 0.4729436 0.6147560 0.6147560 0.8039247 0.8255123 0.8255123 0.8498917 0.8693891 0.8740459 0.8740459 1.1695927 1.2462801 1.3094823 1.5237164 1.5806927 1.5806927 1.8437260 1.9302984 1.9302984 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 287 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 287 128 allocate hpanel 0.3 MB dimensions 287 128 allocate spanelus 0.3 MB dimensions 287 128 allocate slen 0.3 MB dimensions 287 128 allocate x2 0.3 MB dimensions 287 128 allocate legendre 3.6 MB dimensions 287 13 128 allocate al,bl (row) 0.1 MB dimensions 287 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 287 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2363.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 787.997 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 287 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7082401 -0.7690128 -0.6262578 -0.6136091 -0.5065544 -0.3701767 0.4182183 0.4509245 0.4525797 0.5035737 0.6145076 0.6168347 0.8023269 0.8230441 0.8236985 0.8463585 0.8598951 0.8672207 0.8790945 1.1578774 1.2663962 1.3683256 1.4804063 1.5652622 1.5717680 1.8317793 1.9546309 1.9800233 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 291 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 291 128 allocate hpanel 0.3 MB dimensions 291 128 allocate spanelus 0.3 MB dimensions 291 128 allocate slen 0.3 MB dimensions 291 128 allocate x2 0.3 MB dimensions 291 128 allocate legendre 3.7 MB dimensions 291 13 128 allocate al,bl (row) 0.1 MB dimensions 291 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 291 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2464.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 821.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 291 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7076289 -0.7785985 -0.6576692 -0.6160483 -0.4836312 -0.3519691 0.4024285 0.4690347 0.4719999 0.5324390 0.6035635 0.6165346 0.8013760 0.8158968 0.8210424 0.8407753 0.8450316 0.8640221 0.8892657 1.1540934 1.2779458 1.4084705 1.4475129 1.5534424 1.5877187 1.7960921 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 284 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2290.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 763.543 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 284 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7071973 -0.7787803 -0.6893170 -0.6162500 -0.4582535 -0.3462661 0.4013927 0.4818339 0.4834231 0.5517448 0.5833460 0.6197973 0.8061865 0.8083488 0.8211364 0.8281897 0.8459574 0.8630032 0.8999097 1.1572332 1.2800847 1.3987346 1.4505007 1.5475183 1.6264828 1.7653998 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 284 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 763.543 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2290.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1018.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 284 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7070670 -0.7699378 -0.7136543 -0.6142322 -0.4362919 -0.3550694 0.4139070 0.4775464 0.4911119 0.5568672 0.5584302 0.6289494 0.8035472 0.8117159 0.8207420 0.8221556 0.8464899 0.8598010 0.9034321 1.1609330 1.2757323 1.3931219 1.4536905 1.5488650 1.6529620 1.7494941 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 286 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 286 128 allocate hpanel 0.3 MB dimensions 286 128 allocate spanelus 0.3 MB dimensions 286 128 allocate slen 0.3 MB dimensions 286 128 allocate x2 0.3 MB dimensions 286 128 allocate legendre 3.6 MB dimensions 286 13 128 allocate al,bl (row) 0.1 MB dimensions 286 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 286 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2339.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 779.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 286 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7072714 -0.7588521 -0.7213791 -0.6104399 -0.4203809 -0.3778376 0.4351722 0.4656753 0.4848030 0.5411860 0.5476424 0.6380604 0.8036713 0.8144821 0.8235798 0.8248997 0.8445215 0.8554664 0.8991025 1.1633757 1.2666021 1.4000564 1.4557506 1.5585579 1.6408619 1.7529283 1.9664321 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 294 allocate HS 0.7 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 294 128 allocate hpanel 0.3 MB dimensions 294 128 allocate spanelus 0.3 MB dimensions 294 128 allocate slen 0.3 MB dimensions 294 128 allocate x2 0.3 MB dimensions 294 128 allocate legendre 3.7 MB dimensions 294 13 128 allocate al,bl (row) 0.1 MB dimensions 294 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 294 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2541.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 847.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 294 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7077561 -0.7573338 -0.7006847 -0.6058777 -0.4244030 -0.3990722 0.4455175 0.4612898 0.4671554 0.5266443 0.5411939 0.6380946 0.8046941 0.8147351 0.8223817 0.8356856 0.8444836 0.8559366 0.8882622 1.1706768 1.2528849 1.3866809 1.4720328 1.5748455 1.6083582 1.7565338 1.9261740 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 296 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 296 128 allocate hpanel 0.3 MB dimensions 296 128 allocate spanelus 0.3 MB dimensions 296 128 allocate slen 0.3 MB dimensions 296 128 allocate x2 0.3 MB dimensions 296 128 allocate legendre 3.8 MB dimensions 296 13 128 allocate al,bl (row) 0.1 MB dimensions 296 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 296 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2593.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 864.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 296 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7077621 -0.7836833 -0.6181125 -0.6181125 -0.5257625 -0.3419720 0.3861331 0.4717973 0.4717973 0.5266465 0.6187881 0.6187881 0.7950348 0.8213707 0.8213707 0.8385605 0.8616872 0.8616872 0.8852954 1.1342023 1.2912698 1.4357699 1.4403043 1.5527490 1.5527490 1.8917729 1.9523671 1.9523671 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 289 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 289 128 allocate hpanel 0.3 MB dimensions 289 128 allocate spanelus 0.3 MB dimensions 289 128 allocate slen 0.3 MB dimensions 289 128 allocate x2 0.3 MB dimensions 289 128 allocate legendre 3.7 MB dimensions 289 13 128 allocate al,bl (row) 0.1 MB dimensions 289 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 289 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 804.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2413.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1072.781 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 289 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7072761 -0.7924648 -0.6381213 -0.6209079 -0.5132451 -0.3240172 0.3664760 0.4921518 0.4924851 0.5498518 0.6109117 0.6161429 0.7958855 0.8171729 0.8180311 0.8380412 0.8532567 0.8595495 0.8987944 1.1235986 1.3072528 1.4016560 1.4828217 1.5431552 1.5726237 1.8758233 1.9756743 1.9892123 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.3 (INIT = 0.1 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 3.57348704338074 Maximum CPU time: 3.11000000000000