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 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 = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 289 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.7110956 -0.6009148 -0.5917838 -0.5917838 -0.5917838 -0.4840544 0.3704497 0.3704497 0.3704497 0.5874942 0.5874942 0.5874942 0.8216122 0.8216122 0.8216122 0.8479402 0.9036008 0.9036008 0.9036008 1.1195259 1.1669347 1.1669347 1.6585427 1.6585427 1.6585427 1.8751561 1.8751561 1.8751561 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 301 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 301 128 allocate hpanel 0.3 MB dimensions 301 128 allocate spanelus 0.3 MB dimensions 301 128 allocate slen 0.3 MB dimensions 301 128 allocate x2 0.3 MB dimensions 301 128 allocate legendre 3.8 MB dimensions 301 13 128 allocate al,bl (row) 0.1 MB dimensions 301 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 301 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)) : 0.010 909.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2727.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 909.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 301 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7108736 -0.6497884 -0.5927657 -0.5927657 -0.5416585 -0.4861538 0.3749396 0.3749396 0.3821642 0.5805709 0.5857145 0.5857145 0.8180739 0.8180739 0.8188508 0.8492106 0.8922968 0.8965347 0.8965347 1.1398415 1.1746880 1.1746880 1.6400626 1.6519823 1.6519823 1.8403410 1.8891100 1.8891100 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)) : 0.010 64.691 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 304 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7102648 -0.6969374 -0.5953803 -0.5953803 -0.5151390 -0.4669490 0.3872021 0.3872021 0.4134997 0.5650941 0.5822912 0.5822912 0.8156474 0.8156474 0.8189717 0.8519869 0.8743460 0.8875874 0.8875874 1.1896835 1.1926504 1.1926504 1.5971946 1.6347744 1.6347744 1.7711342 1.9307661 1.9307661 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 298 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 298 128 allocate hpanel 0.3 MB dimensions 298 128 allocate spanelus 0.3 MB dimensions 298 128 allocate slen 0.3 MB dimensions 298 128 allocate x2 0.3 MB dimensions 298 128 allocate legendre 3.8 MB dimensions 298 13 128 allocate al,bl (row) 0.1 MB dimensions 298 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 298 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)) : 0.010 882.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2646.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 882.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 298 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7094286 -0.7358674 -0.5988880 -0.5988880 -0.5266602 -0.4164390 0.4039960 0.4039960 0.4545949 0.5481684 0.5776372 0.5776372 0.8145036 0.8145036 0.8195246 0.8451020 0.8654286 0.8809593 0.8809593 1.2105279 1.2105279 1.2471476 1.5582994 1.6121464 1.6121464 1.6999886 1.9971833 1.9971833 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 26 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 286 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7085890 -0.7648855 -0.6023200 -0.6023200 -0.5411891 -0.3706173 0.4204484 0.4204484 0.4923747 0.5363466 0.5738722 0.5738722 0.8127719 0.8127719 0.8207959 0.8220897 0.8758927 0.8825380 0.8825380 1.2213556 1.2213556 1.2953858 1.5262745 1.5906460 1.5906460 1.6568327 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 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 838.459 Mflops 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 = 0.1 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 293 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7079787 -0.7828107 -0.6048218 -0.6048218 -0.5516290 -0.3392888 0.4320648 0.4320648 0.5156448 0.5315502 0.5709298 0.5709298 0.8010988 0.8104902 0.8104902 0.8198702 0.8826180 0.8826180 0.8835115 1.2245528 1.2245528 1.3393690 1.4654775 1.5757125 1.5757125 1.6722354 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 26 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 = 0.1 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 296 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.7077554 -0.7888673 -0.6057527 -0.6057527 -0.5553670 -0.3280975 0.4361887 0.4361887 0.5219666 0.5318170 0.5699478 0.5699478 0.7929170 0.8097669 0.8097669 0.8160399 0.8824514 0.8824514 0.8865424 1.2246579 1.2246579 1.3921468 1.3999216 1.5704378 1.5704378 1.6903721 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 297 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 297 128 allocate hpanel 0.3 MB dimensions 297 128 allocate spanelus 0.3 MB dimensions 297 128 allocate slen 0.3 MB dimensions 297 128 allocate x2 0.3 MB dimensions 297 128 allocate legendre 3.8 MB dimensions 297 13 128 allocate al,bl (row) 0.1 MB dimensions 297 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 297 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 1309.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1164.359 Mflops Seclr4(Backtransform (CPU)) : 0.010 61.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 297 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7107985 -0.6571269 -0.5942417 -0.5942417 -0.5302951 -0.4881283 0.3777430 0.3777430 0.3837791 0.5663381 0.5916370 0.5916370 0.8159554 0.8207367 0.8207367 0.8497281 0.8874239 0.8988204 0.8988204 1.1458246 1.1767942 1.1770598 1.6423521 1.6456231 1.6456231 1.8486030 1.8839866 1.8839866 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 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 891.030 Mflops 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 = 0.1 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 299 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7103170 -0.6924408 -0.5986903 -0.5972981 -0.4995076 -0.4814366 0.3876294 0.3886460 0.4081141 0.5450735 0.5923558 0.5939578 0.8138725 0.8195167 0.8202051 0.8527447 0.8752672 0.8886013 0.8915842 1.1846752 1.1888685 1.1924164 1.6070401 1.6293365 1.6338513 1.8028004 1.9051985 1.9182958 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 28 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 891.030 Mflops 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 = 0.1 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 299 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7095573 -0.7282814 -0.6081876 -0.6010499 -0.5055474 -0.4330994 0.4032954 0.4045993 0.4462964 0.5242019 0.5893013 0.5928427 0.8106078 0.8179948 0.8205459 0.8535562 0.8640407 0.8762350 0.8838904 1.2003082 1.2114696 1.2427484 1.5634146 1.6080361 1.6146531 1.7407627 1.9514945 1.9854500 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 295 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 295 128 allocate hpanel 0.3 MB dimensions 295 128 allocate spanelus 0.3 MB dimensions 295 128 allocate slen 0.3 MB dimensions 295 128 allocate x2 0.3 MB dimensions 295 128 allocate legendre 3.7 MB dimensions 295 13 128 allocate al,bl (row) 0.1 MB dimensions 295 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 295 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)) : 0.010 855.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2567.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 855.746 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 295 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7087215 -0.7571900 -0.6202649 -0.6044764 -0.5128882 -0.3866237 0.4207606 0.4214230 0.4843540 0.5104475 0.5861713 0.5879957 0.8090122 0.8154442 0.8195595 0.8315912 0.8713236 0.8732484 0.8803876 1.2073080 1.2250862 1.2979272 1.5287505 1.5874825 1.5982203 1.6861499 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 26 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 = 0.1 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 293 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7080346 -0.7766751 -0.6311151 -0.6067026 -0.5180039 -0.3515723 0.4342437 0.4349418 0.4966670 0.5211234 0.5806371 0.5855242 0.8067851 0.8082673 0.8155471 0.8193985 0.8737557 0.8803174 0.8825242 1.2097250 1.2306917 1.3425806 1.4861510 1.5728479 1.5836191 1.6753258 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 = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 289 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7076784 -0.7855777 -0.6377025 -0.6071784 -0.5200634 -0.3342768 0.4403885 0.4423117 0.4972881 0.5342086 0.5718972 0.5882801 0.7955842 0.8100206 0.8120312 0.8193071 0.8760308 0.8805725 0.8891512 1.2099629 1.2318383 1.3851752 1.4338384 1.5671695 1.5696914 1.6950690 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 = 0.1 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 288 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7077529 -0.7834635 -0.6384331 -0.6057661 -0.5187295 -0.3382705 0.4385895 0.4414047 0.5002469 0.5312280 0.5639900 0.5944491 0.7977798 0.8113382 0.8114145 0.8204812 0.8778256 0.8782538 0.8883263 1.2088017 1.2320366 1.3716201 1.4518067 1.5695470 1.5715182 1.6892257 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 = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 291 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7082373 -0.7704863 -0.6332269 -0.6028347 -0.5140500 -0.3628214 0.4296440 0.4313066 0.5014527 0.5174795 0.5606595 0.6001362 0.8081052 0.8136829 0.8168148 0.8199616 0.8747237 0.8761204 0.8825166 1.2074923 1.2295672 1.3297763 1.5035765 1.5825661 1.5857059 1.6713757 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)) : 0.000 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= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 292 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7089989 -0.7474394 -0.6233255 -0.5991239 -0.5066671 -0.4033084 0.4142879 0.4155856 0.4730370 0.5253224 0.5632689 0.6028890 0.8120689 0.8156830 0.8213901 0.8406391 0.8688537 0.8740352 0.8813062 1.2050917 1.2205567 1.2818830 1.5397037 1.5940889 1.6067394 1.7003016 1.9764414 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 298 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 298 128 allocate hpanel 0.3 MB dimensions 298 128 allocate spanelus 0.3 MB dimensions 298 128 allocate slen 0.3 MB dimensions 298 128 allocate x2 0.3 MB dimensions 298 128 allocate legendre 3.8 MB dimensions 298 13 128 allocate al,bl (row) 0.1 MB dimensions 298 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 298 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 1323.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1176.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 62.163 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 298 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7098349 -0.7159602 -0.6111302 -0.5956235 -0.4982952 -0.4528125 0.3957066 0.3991588 0.4331677 0.5439066 0.5697611 0.6017940 0.8134590 0.8169199 0.8213836 0.8561728 0.8674520 0.8788406 0.8865369 1.1969673 1.2045452 1.2235332 1.5768335 1.6101902 1.6290607 1.7593307 1.9160846 1.9834826 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 301 allocate HS 0.7 MB allocate Z 2.3 MB allocate spanel 0.3 MB dimensions 301 128 allocate hpanel 0.3 MB dimensions 301 128 allocate spanelus 0.3 MB dimensions 301 128 allocate slen 0.3 MB dimensions 301 128 allocate x2 0.3 MB dimensions 301 128 allocate legendre 3.8 MB dimensions 301 13 128 allocate al,bl (row) 0.1 MB dimensions 301 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 301 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)) : 0.010 909.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 2727.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 909.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 301 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7105210 -0.6795758 -0.5995728 -0.5932761 -0.5064164 -0.4883285 0.3813622 0.3842780 0.3991810 0.5650061 0.5779697 0.5958127 0.8154157 0.8176103 0.8199553 0.8513273 0.8820254 0.8884639 0.8939633 1.1694953 1.1841973 1.1863574 1.6185758 1.6321768 1.6458810 1.8114043 1.8883024 1.9225276 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: 3.55421805381775 Maximum CPU time: 3.15000000000000