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 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)) : 0.020 1232.109 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= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 291 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7069224 -0.7915831 -0.6738843 -0.6213809 -0.4810231 -0.3215707 0.3631992 0.5043915 0.5089808 0.5649381 0.5899949 0.6159757 0.8000695 0.8093256 0.8144020 0.8343418 0.8427865 0.8578242 0.9084778 1.1283742 1.3101944 1.3760461 1.4748850 1.5378390 1.6536883 1.8383263 1.9739199 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)) : 0.010 57.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 291 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7067916 -0.7797421 -0.7087442 -0.6193785 -0.4463544 -0.3356880 0.3764735 0.4989818 0.5213164 0.5591874 0.5693738 0.6248451 0.8053235 0.8088185 0.8146175 0.8287210 0.8353148 0.8546889 0.9116006 1.1403582 1.3021689 1.3732621 1.4575581 1.5379840 1.7267037 1.7972872 1.9285774 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 = 0.1 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 286 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7069186 -0.7576692 -0.7362108 -0.6153777 -0.4174159 -0.3632511 0.4028313 0.4825583 0.5190735 0.5348850 0.5631696 0.6360707 0.8049075 0.8147172 0.8190374 0.8303413 0.8328220 0.8525144 0.9086278 1.1512970 1.2865696 1.3906275 1.4465435 1.5452165 1.7104413 1.7832123 1.9213399 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 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 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 = 0.0 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 284 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7069418 -0.8027959 -0.6241671 -0.6241671 -0.5348204 -0.3028600 0.3431620 0.5134968 0.5134968 0.5670594 0.6090859 0.6090859 0.7932776 0.8150648 0.8150648 0.8358928 0.8590223 0.8590223 0.9102717 1.1026183 1.3283583 1.3676971 1.5358025 1.5358025 1.5894640 1.9043652 1.9681719 1.9681719 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 283 allocate HS 0.6 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 283 128 allocate hpanel 0.3 MB dimensions 283 128 allocate spanelus 0.3 MB dimensions 283 128 allocate slen 0.3 MB dimensions 283 128 allocate x2 0.3 MB dimensions 283 128 allocate legendre 3.6 MB dimensions 283 13 128 allocate al,bl (row) 0.1 MB dimensions 283 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 283 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 1133.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1007.342 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 283 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7067167 -0.8043759 -0.6446847 -0.6250290 -0.5171332 -0.2976999 0.3369487 0.5263810 0.5292843 0.5765232 0.5950293 0.6045882 0.7958177 0.8114061 0.8133290 0.8308555 0.8553580 0.8593290 0.9185911 1.1018992 1.3340149 1.3480261 1.5139382 1.5320169 1.6917624 1.8576009 1.9215854 1.9893031 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)) : 0.010 779.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2339.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1039.718 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 286 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7066622 -0.7959006 -0.6795799 -0.6232876 -0.4804994 -0.3102131 0.3488583 0.5193632 0.5358234 0.5726214 0.5767458 0.6123008 0.8034035 0.8084547 0.8099638 0.8298560 0.8432166 0.8580012 0.9189414 1.1185814 1.3236663 1.3507105 1.4836372 1.5322968 1.7751852 1.8281207 1.8569220 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 28 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= 1.00000 0.00000 0.00000 43 MATRIX SIZE 284 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.7066436 -0.8092310 -0.6263594 -0.6263594 -0.5380540 -0.2885994 0.3276057 0.5370393 0.5370393 0.5813648 0.5968201 0.5968201 0.7921359 0.8111502 0.8111502 0.8303811 0.8597329 0.8597329 0.9225445 1.0904067 1.3370134 1.3431693 1.5302738 1.5302738 1.7513332 1.7765698 1.9737064 1.9737064 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 304 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 304 128 allocate hpanel 0.3 MB dimensions 304 128 allocate spanelus 0.3 MB dimensions 304 128 allocate slen 0.3 MB dimensions 304 128 allocate x2 0.3 MB dimensions 304 128 allocate legendre 3.9 MB dimensions 304 13 128 allocate al,bl (row) 0.1 MB dimensions 304 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 304 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 2809.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 936.482 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 304 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7097616 -0.7183527 -0.6130845 -0.5984097 -0.4896718 -0.4552536 0.4001180 0.4031311 0.4342725 0.5185364 0.5862320 0.6068819 0.8096920 0.8180345 0.8204644 0.8564970 0.8651329 0.8782950 0.8835286 1.1929918 1.2083755 1.2301882 1.5758735 1.6052349 1.6213653 1.7856682 1.9029559 1.9678725 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 27 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= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 296 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7090006 -0.7439373 -0.6335560 -0.6017192 -0.4850783 -0.4162537 0.4183900 0.4197725 0.4706468 0.4961522 0.5779357 0.6142523 0.8085025 0.8175946 0.8219985 0.8501151 0.8637843 0.8692408 0.8781966 1.1941157 1.2255263 1.2891426 1.5344604 1.5901851 1.6033828 1.7490610 1.9337125 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)) : 0.010 829.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2489.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1106.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 292 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7082385 -0.7640150 -0.6528167 -0.6055276 -0.4834274 -0.3786974 0.4342087 0.4375860 0.4793113 0.5081658 0.5707580 0.6152030 0.8067682 0.8149690 0.8216637 0.8293339 0.8626049 0.8718467 0.8808213 1.1919528 1.2372972 1.3427717 1.4993159 1.5788572 1.5926740 1.7086570 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)) : 0.010 804.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2413.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1072.781 Mflops Seclr4(Backtransform (CPU)) : 0.010 54.289 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 289 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7076795 -0.7765727 -0.6661158 -0.6083727 -0.4831303 -0.3519710 0.4442195 0.4499307 0.4740973 0.5324165 0.5671966 0.6119401 0.8029497 0.8100327 0.8167083 0.8209224 0.8656723 0.8724304 0.8893078 1.1912553 1.2424666 1.3786182 1.4697554 1.5663322 1.5839960 1.7014661 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)) : 0.010 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 = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 288 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7074750 -0.7808298 -0.6708407 -0.6094106 -0.4831548 -0.3422944 0.4481633 0.4530817 0.4735994 0.5407248 0.5672174 0.6092021 0.7972717 0.8103526 0.8140658 0.8207398 0.8679160 0.8718926 0.8929358 1.1918267 1.2435702 1.3943214 1.4532095 1.5623081 1.5749907 1.7104661 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 293 allocate HS 0.7 MB allocate Z 2.2 MB allocate spanel 0.3 MB dimensions 293 128 allocate hpanel 0.3 MB dimensions 293 128 allocate spanelus 0.3 MB dimensions 293 128 allocate slen 0.3 MB dimensions 293 128 allocate x2 0.3 MB dimensions 293 128 allocate legendre 3.7 MB dimensions 293 13 128 allocate al,bl (row) 0.1 MB dimensions 293 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 293 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 2515.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 838.459 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 293 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7087234 -0.7536714 -0.6296749 -0.6076765 -0.4927913 -0.3990351 0.4305151 0.4324604 0.4568462 0.4814835 0.5998631 0.6188839 0.8043069 0.8223130 0.8241962 0.8511796 0.8651096 0.8664706 0.8755360 1.1774286 1.2431270 1.3177886 1.5148534 1.5818334 1.5851280 1.8000160 1.9263925 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 27 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 829.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2489.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1106.537 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 -0.08333 50 MATRIX SIZE 292 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7080366 -0.7673994 -0.6572266 -0.6112777 -0.4749508 -0.3754869 0.4295005 0.4520464 0.4565302 0.5138869 0.5897664 0.6235329 0.8032221 0.8190744 0.8220161 0.8435175 0.8514515 0.8635308 0.8826900 1.1715525 1.2559828 1.3728949 1.4748338 1.5688249 1.5860625 1.7778379 1.9599881 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)) : 0.040 804.586 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 289 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7074778 -0.7736827 -0.6837358 -0.6138429 -0.4574162 -0.3594219 0.4234967 0.4622832 0.4740340 0.5392278 0.5787274 0.6223537 0.8046331 0.8110375 0.8206886 0.8279108 0.8510824 0.8631791 0.8927822 1.1706437 1.2620428 1.3990427 1.4531919 1.5573180 1.6070869 1.7495271 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 -0.25000 52 MATRIX SIZE 287 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7071974 -0.7729968 -0.7021009 -0.6142546 -0.4448844 -0.3543979 0.4274823 0.4636095 0.4837677 0.5507281 0.5675540 0.6230947 0.8022642 0.8101902 0.8197383 0.8212855 0.8531073 0.8620395 0.8989358 1.1724756 1.2628080 1.3965833 1.4535436 1.5532161 1.6238107 1.7379234 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)) : 0.010 804.586 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= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 289 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7072730 -0.7686562 -0.7062833 -0.6123800 -0.4386138 -0.3626350 0.4385952 0.4573563 0.4813851 0.5471749 0.5572433 0.6290465 0.8026345 0.8118347 0.8191402 0.8220549 0.8537989 0.8588909 0.8971442 1.1726291 1.2596149 1.3978532 1.4560902 1.5573971 1.6235764 1.7366320 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)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2413.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 804.586 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 289 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7076800 -0.7637051 -0.6929468 -0.6087800 -0.4408612 -0.3812360 0.4474734 0.4531073 0.4653533 0.5300827 0.5560317 0.6334366 0.8050433 0.8148178 0.8220316 0.8312097 0.8527061 0.8567440 0.8900971 1.1743439 1.2521365 1.3902866 1.4663048 1.5696358 1.6059169 1.7493425 1.9620598 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: 0.4 (INIT = 0.2 + K-POINTS = 0.2) Maximum WALL clock time: 3.60865092277527 Maximum CPU time: 3.13000000000000