gamma-Ce 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 1 -0.10253 0.10253 0.10253 0.10253 -0.10253 0.10253 0.10253 0.10253 -0.10253 0.00000 4.87644 4.87644 4.87644 0.00000 4.87644 4.87644 4.87644 0.00000 :E0_0001: E( 0)= -1.9350 E(BOTTOM)= -2.360 E(TOP)= -1.510 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.280 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.510 E(TOP)= 0.840 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.159235E+00 -0.222218E+00 -0.361155E+00 -0.500783E+00 0.222566E+00 4 4 4 1 -0.203519E+00 0.290408E+00 0.277094E+00 0.390819E+00 0.132649E+00 3 3 3 2 0.452937E+00 -0.138525E-01 -0.139783E+00 -0.349001E+00 0.322838E-01 2 2 2 3 0.121430E+00 -0.111491E+00 -0.737194E+00 -0.641201E+00 0.124530E+01 0 0 0 4 0.763277E+00 0.984724E+00 -0.499268E-01 -0.274034E+00 0.323330E-02 0 0 0 5 0.863382E+00 0.152885E+01 -0.348697E-01 -0.247058E+00 0.126685E-02 0 0 0 6 0.944527E+00 0.209361E+01 -0.269909E-01 -0.229214E+00 0.651912E-03 0 0 0 7 0.101591E+01 0.268887E+01 -0.219423E-01 -0.215553E+00 0.381091E-03 0 0 0 8 0.108093E+01 0.331658E+01 -0.183914E-01 -0.204428E+00 0.241094E-03 0 0 0 9 0.114128E+01 0.397674E+01 -0.157501E-01 -0.195044E+00 0.161234E-03 0 0 0 10 0.119799E+01 0.466865E+01 -0.137086E-01 -0.186942E+00 0.112445E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.474889E+00 -0.487365E+00 0.512125E+00 0.401977E+00 0 5 0 1 0.636120E-01 0.563802E+00 0.935441E+00 0.128615E+00 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.97904 0.43167 0.00000 LO COEFFICIENT: l,A,B,C 0 0.82878 0.00000 0.27790 LO COEFFICIENT: l,A,B,C 1 0.96603 0.70953 0.00000 LO COEFFICIENT: l,A,B,C 1 0.24097 0.00000 0.77095 LO COEFFICIENT: l,A,B,C 2 0.86420 2.80026 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98352 0.16200 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 CPTIME ATPAR = 0.0 R-MT= 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.2822084 ONE/UNIT CELL VOLUME= 0.431182722E-02 LATTICE CONSTANTS ARE: 9.75288 9.75288 9.75288 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.02685 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.02756 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.02756 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.02756 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.02756 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.02756 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.02756 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.02756 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.02756 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00875 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.00875 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00875 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00875 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00875 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.00875 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01993 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01993 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01993 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01993 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01993 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01993 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01993 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01993 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01993 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01993 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01993 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01993 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00599 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00599 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00599 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00599 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00599 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00599 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00599 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00599 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00599 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00599 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00599 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00599 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00599 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00599 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00599 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00599 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00599 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00599 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00599 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00599 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00599 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00599 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00599 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00599 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00253 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00253 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00253 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00253 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00253 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00253 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00253 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00253 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00705 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00705 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00705 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00705 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00705 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00705 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00777 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00777 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00777 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00777 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00777 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00777 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00777 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00777 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00777 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00777 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00777 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00777 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00777 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00777 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00777 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00777 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00777 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00777 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00777 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00777 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00777 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00777 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00777 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00777 K= 0 -2 -4 IND=24 Matrix size 85 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 85 128 allocate hpanel 0.1 MB dimensions 85 128 allocate spanelus 0.1 MB dimensions 85 128 allocate slen 0.1 MB dimensions 85 128 allocate x2 0.1 MB dimensions 85 128 allocate legendre 1.1 MB dimensions 85 13 128 allocate al,bl (row) 0.0 MB dimensions 85 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 85 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 85 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -1.9051867 -0.5847419 -0.5847419 -0.5847419 0.3886062 0.6679527 0.6943442 0.6943442 0.6943442 0.7356669 0.7356669 0.7356669 0.7523973 0.7523973 0.7523973 0.9392130 0.9392130 1.3480125 1.5825461 1.5825461 1.5825461 1.6659808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 97 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 97 128 allocate hpanel 0.1 MB dimensions 97 128 allocate spanelus 0.1 MB dimensions 97 128 allocate slen 0.1 MB dimensions 97 128 allocate x2 0.1 MB dimensions 97 128 allocate legendre 1.2 MB dimensions 97 13 128 allocate al,bl (row) 0.0 MB dimensions 97 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 97 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 97 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.9042263 -0.5931793 -0.5859122 -0.5859122 0.4047604 0.6566647 0.6910897 0.6938321 0.6938321 0.7214412 0.7214412 0.7329550 0.7511703 0.7684963 0.7684963 0.9328076 0.9328076 1.3747451 1.5094044 1.6112809 1.6112809 1.7619440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 103 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.9015475 -0.6151650 -0.5886878 -0.5886878 0.4462621 0.6455412 0.6867110 0.6926013 0.6926013 0.7071379 0.7071379 0.7324955 0.7499308 0.7878911 0.7878911 0.9259905 0.9259905 1.4023047 1.4792027 1.6907004 1.6907004 1.8886438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 103 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.8977927 -0.6426742 -0.5921645 -0.5921645 0.4895865 0.6496321 0.6806981 0.6950096 0.6950096 0.7006362 0.7006362 0.7326004 0.7545074 0.7884480 0.7884480 0.9497709 0.9497709 1.3497012 1.5806726 1.8078012 1.8078012 1.8363873 1.9929183 1.9929183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 100 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 100 128 allocate hpanel 0.1 MB dimensions 100 128 allocate spanelus 0.1 MB dimensions 100 128 allocate slen 0.1 MB dimensions 100 128 allocate x2 0.1 MB dimensions 100 128 allocate legendre 1.3 MB dimensions 100 13 128 allocate al,bl (row) 0.0 MB dimensions 100 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 100 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 100 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.8939462 -0.6681699 -0.5954422 -0.5954422 0.5065751 0.6737685 0.6809467 0.6935407 0.6935407 0.7056463 0.7056463 0.7328200 0.7708622 0.7708622 0.7776125 1.0046941 1.0046941 1.3130439 1.5886948 1.8123833 1.8305545 1.8305545 1.9511752 1.9511752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 109 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 109 128 allocate hpanel 0.1 MB dimensions 109 128 allocate spanelus 0.1 MB dimensions 109 128 allocate slen 0.1 MB dimensions 109 128 allocate x2 0.1 MB dimensions 109 128 allocate legendre 1.4 MB dimensions 109 13 128 allocate al,bl (row) 0.0 MB dimensions 109 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 109 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 129.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 109 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.8911702 -0.6865336 -0.5983255 -0.5983255 0.5050615 0.6674931 0.6893872 0.6893872 0.6998667 0.7116301 0.7116301 0.7285186 0.7479399 0.7479399 0.8269871 1.0610694 1.0610694 1.3051395 1.4575160 1.7104926 1.7104926 1.9661849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 110 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -1.8901362 -0.6931278 -0.5992444 -0.5992444 0.5028913 0.6652281 0.6886102 0.6886102 0.7028773 0.7196744 0.7196744 0.7284739 0.7347250 0.7347250 0.8555943 1.0872167 1.0872167 1.3264780 1.3760382 1.6635968 1.6635968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 101 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 101 128 allocate hpanel 0.1 MB dimensions 101 128 allocate spanelus 0.1 MB dimensions 101 128 allocate slen 0.1 MB dimensions 101 128 allocate x2 0.1 MB dimensions 101 128 allocate legendre 1.3 MB dimensions 101 13 128 allocate al,bl (row) 0.0 MB dimensions 101 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 101 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 137.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 101 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.9039207 -0.5934094 -0.5877851 -0.5877851 0.4102197 0.6535751 0.6876723 0.6932617 0.6932617 0.7196944 0.7196944 0.7275468 0.7450167 0.7758140 0.7758140 0.9109369 0.9486029 1.3845505 1.5265387 1.5965637 1.5965637 1.7993433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 145.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.9017996 -0.6094896 -0.5911906 -0.5896975 0.4439061 0.6417532 0.6826609 0.6939724 0.6950054 0.7096134 0.7111776 0.7251490 0.7418282 0.7962196 0.7971801 0.8899726 0.9551193 1.4340813 1.4790636 1.6373825 1.6643479 1.9147568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 105 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8984065 -0.6344507 -0.5950954 -0.5929038 0.4898531 0.6362721 0.6760661 0.6956159 0.6959245 0.7016938 0.7027007 0.7250871 0.7429351 0.7951707 0.8068130 0.9061893 0.9759217 1.3942881 1.5557594 1.7224993 1.7638548 1.8967521 1.9822341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 104 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8945968 -0.6599837 -0.5984766 -0.5969888 0.5171476 0.6581877 0.6682916 0.6954283 0.6961030 0.7017678 0.7040580 0.7247988 0.7542915 0.7732571 0.7952467 0.9667570 1.0225700 1.3494008 1.6122496 1.7476186 1.7897255 1.8823818 1.9574240 1.9829938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8914170 -0.6800882 -0.6008875 -0.6004222 0.5194942 0.6605419 0.6838541 0.6920435 0.6980119 0.7083588 0.7108919 0.7246391 0.7507972 0.7776904 0.7912839 1.0409775 1.0727967 1.3283178 1.4862921 1.6991556 1.7807096 1.9356403 1.9982404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 109.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8897713 -0.6899824 -0.6038995 -0.6006601 0.5174155 0.6564580 0.6882594 0.6902574 0.7037561 0.7156950 0.7191522 0.7207627 0.7351258 0.7645356 0.8319878 1.0893228 1.1021198 1.3431991 1.3800840 1.6617239 1.6925254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8901196 -0.6878788 -0.6049671 -0.5989723 0.5186492 0.6574787 0.6889704 0.6899015 0.7025690 0.7125364 0.7165278 0.7236025 0.7404260 0.7648845 0.8234636 1.0534226 1.1178234 1.3331968 1.4103292 1.6696627 1.7157781 1.9973368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 145.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8923589 -0.6741398 -0.6038247 -0.5957793 0.5216978 0.6633734 0.6815589 0.6910406 0.6972355 0.7051788 0.7076243 0.7272319 0.7588653 0.7778407 0.7793827 0.9881554 1.0807798 1.3334699 1.5275317 1.7264008 1.8345876 1.8386255 1.9914827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 99 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 99 128 allocate hpanel 0.1 MB dimensions 99 128 allocate spanelus 0.1 MB dimensions 99 128 allocate slen 0.1 MB dimensions 99 128 allocate x2 0.1 MB dimensions 99 128 allocate legendre 1.3 MB dimensions 99 13 128 allocate al,bl (row) 0.0 MB dimensions 99 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 99 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 129.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 99 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8958351 -0.6515834 -0.6006405 -0.5917274 0.5130937 0.6511557 0.6734970 0.6940015 0.6983628 0.7020402 0.7025489 0.7302114 0.7506195 0.7804427 0.8010964 0.9246605 1.0203476 1.3630783 1.6126511 1.7263973 1.7791311 1.9167597 1.9604598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8996391 -0.6260962 -0.5961977 -0.5884226 0.4751841 0.6390757 0.6805618 0.6921566 0.6964759 0.7032652 0.7041260 0.7292502 0.7444480 0.7926371 0.8067704 0.8902155 0.9687783 1.4113734 1.5107075 1.6750310 1.7846739 1.8858896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 101 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 101 128 allocate hpanel 0.1 MB dimensions 101 128 allocate spanelus 0.1 MB dimensions 101 128 allocate slen 0.1 MB dimensions 101 128 allocate x2 0.1 MB dimensions 101 128 allocate legendre 1.3 MB dimensions 101 13 128 allocate al,bl (row) 0.0 MB dimensions 101 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 101 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 101 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.9026871 -0.6043769 -0.5906568 -0.5862044 0.4298491 0.6488172 0.6870526 0.6913925 0.6944608 0.7121581 0.7123203 0.7310745 0.7465929 0.7844541 0.7847727 0.9056594 0.9451286 1.4163961 1.4733603 1.6125486 1.6778254 1.8556747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 105 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.9003423 -0.6142523 -0.5953480 -0.5953480 0.4664243 0.6271235 0.6762961 0.6958748 0.6958748 0.7095316 0.7095316 0.7149270 0.7326153 0.8248355 0.8248355 0.8536379 0.9729685 1.4846016 1.5132867 1.6329615 1.6329615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 101 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 101 128 allocate hpanel 0.1 MB dimensions 101 128 allocate spanelus 0.1 MB dimensions 101 128 allocate slen 0.1 MB dimensions 101 128 allocate x2 0.1 MB dimensions 101 128 allocate legendre 1.3 MB dimensions 101 13 128 allocate al,bl (row) 0.0 MB dimensions 101 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 101 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 101 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8974903 -0.6317725 -0.5997362 -0.5989814 0.5048278 0.6135972 0.6712058 0.6990575 0.6993679 0.7038455 0.7063261 0.7153505 0.7308861 0.8107667 0.8483184 0.8847644 0.9954160 1.4806997 1.5659295 1.6717831 1.6975896 1.9324582 1.9707391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 104 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8940500 -0.6533182 -0.6043234 -0.6035226 0.5373714 0.6191492 0.6614414 0.6980972 0.6994905 0.7007044 0.7055392 0.7157584 0.7319187 0.7803281 0.8469411 0.9579094 1.0375690 1.4308177 1.6338535 1.6985719 1.7076339 1.8901473 1.9358333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 38.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 105 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8908878 -0.6717384 -0.6105656 -0.6055414 0.5456832 0.6394166 0.6617255 0.6941287 0.7001470 0.7042361 0.7095751 0.7167833 0.7381054 0.7653566 0.8300089 1.0489059 1.0840183 1.3854913 1.5137197 1.6651469 1.7891109 1.9419739 1.9818159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 105 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8888825 -0.6824379 -0.6163929 -0.6053019 0.5477307 0.6345810 0.6798775 0.6910987 0.7010948 0.7061008 0.7166394 0.7188018 0.7330986 0.7859427 0.8134880 1.0951549 1.1350803 1.3375416 1.4444474 1.6468073 1.7415095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 158.802 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8886225 -0.6834632 -0.6200247 -0.6029816 0.5532518 0.6327815 0.6867135 0.6898786 0.7005367 0.7059409 0.7171713 0.7203881 0.7309780 0.7934736 0.8057559 1.0525154 1.1732947 1.3372164 1.4447195 1.6614236 1.7106205 1.9691222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 154.350 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 105 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8901706 -0.6747248 -0.6200536 -0.5991547 0.5606632 0.6400783 0.6793283 0.6907199 0.6982245 0.7016076 0.7130642 0.7230357 0.7436166 0.7629430 0.8103228 0.9813789 1.1642117 1.3812058 1.4777723 1.6651096 1.8043623 1.8364122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8930747 -0.6588669 -0.6158639 -0.5945810 0.5588528 0.6447800 0.6545453 0.6934902 0.6986720 0.6993937 0.7074139 0.7255436 0.7407506 0.7630281 0.8282380 0.9103064 1.1084641 1.4188796 1.5705013 1.6587525 1.7127654 1.9754232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 107 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 107 128 allocate hpanel 0.1 MB dimensions 107 128 allocate spanelus 0.1 MB dimensions 107 128 allocate slen 0.1 MB dimensions 107 128 allocate x2 0.1 MB dimensions 107 128 allocate legendre 1.4 MB dimensions 107 13 128 allocate al,bl (row) 0.0 MB dimensions 107 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 107 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 163.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 107 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8965653 -0.6412854 -0.6074038 -0.5907726 0.5226786 0.6307009 0.6677237 0.6924445 0.6981229 0.7001624 0.7005972 0.7248393 0.7387434 0.7825670 0.8477529 0.8565333 1.0317613 1.4343803 1.5536654 1.6975145 1.7275498 1.9049159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 104 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.8953520 -0.6399504 -0.6050723 -0.6050723 0.5221175 0.5916632 0.6706906 0.6989628 0.6989628 0.7056998 0.7064345 0.7064345 0.7247600 0.8187447 0.8942513 0.8942513 1.0090480 1.5523385 1.6283764 1.6502615 1.6502615 1.9474265 1.9474265 1.9601672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8924711 -0.6545217 -0.6105935 -0.6094052 0.5365448 0.5815068 0.6731252 0.6987891 0.7006071 0.7012442 0.7078539 0.7098415 0.7242146 0.8059784 0.9142835 0.9595464 1.0431914 1.5263665 1.6304356 1.6360415 1.7119360 1.8764394 1.9273757 1.9864802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 105 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8896550 -0.6677474 -0.6189778 -0.6116893 0.5433731 0.5938459 0.6721383 0.6955610 0.7012397 0.7012732 0.7103528 0.7132715 0.7223028 0.7921612 0.9033524 1.0581087 1.0911294 1.4324763 1.5718850 1.5962365 1.7949049 1.9029043 1.9512242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 109 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 109 128 allocate hpanel 0.1 MB dimensions 109 128 allocate spanelus 0.1 MB dimensions 109 128 allocate slen 0.1 MB dimensions 109 128 allocate x2 0.1 MB dimensions 109 128 allocate legendre 1.4 MB dimensions 109 13 128 allocate al,bl (row) 0.0 MB dimensions 109 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 109 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 109 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8876683 -0.6750561 -0.6290321 -0.6116826 0.5492165 0.6182361 0.6697209 0.6916386 0.7001209 0.7007291 0.7131601 0.7147409 0.7223261 0.7851246 0.8820074 1.1016386 1.1657343 1.3277952 1.5387630 1.5974176 1.7626006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 107 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 107 128 allocate hpanel 0.1 MB dimensions 107 128 allocate spanelus 0.1 MB dimensions 107 128 allocate slen 0.1 MB dimensions 107 128 allocate x2 0.1 MB dimensions 107 128 allocate legendre 1.4 MB dimensions 107 13 128 allocate al,bl (row) 0.0 MB dimensions 107 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 107 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 107 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8870238 -0.6745525 -0.6374495 -0.6089566 0.5635609 0.6325951 0.6773536 0.6907710 0.6957545 0.7002599 0.7182088 0.7183495 0.7255076 0.7761675 0.8644451 1.0590517 1.1958066 1.3418331 1.5328381 1.6672573 1.6732766 1.9538284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 107 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 107 128 allocate hpanel 0.1 MB dimensions 107 128 allocate spanelus 0.1 MB dimensions 107 128 allocate slen 0.1 MB dimensions 107 128 allocate x2 0.1 MB dimensions 107 128 allocate legendre 1.4 MB dimensions 107 13 128 allocate al,bl (row) 0.0 MB dimensions 107 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 107 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 107 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8879741 -0.6695313 -0.6398252 -0.6044632 0.5858386 0.6359846 0.6783124 0.6904142 0.6906942 0.6992798 0.7155141 0.7204489 0.7314206 0.7519083 0.8541463 0.9909968 1.1908675 1.4105614 1.5540068 1.5890192 1.7981925 1.7986754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 109 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 109 128 allocate hpanel 0.1 MB dimensions 109 128 allocate spanelus 0.1 MB dimensions 109 128 allocate slen 0.1 MB dimensions 109 128 allocate x2 0.1 MB dimensions 109 128 allocate legendre 1.4 MB dimensions 109 13 128 allocate al,bl (row) 0.0 MB dimensions 109 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 109 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 109 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8902149 -0.6642608 -0.6318945 -0.5992807 0.6011408 0.6391389 0.6444836 0.6912674 0.6954961 0.6966831 0.7090995 0.7220029 0.7368202 0.7449496 0.8471655 0.9307310 1.1790016 1.4346255 1.5319708 1.6395508 1.6915776 1.9260543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 149.982 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 104 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.8902890 -0.6634933 -0.6144498 -0.6144498 0.5213550 0.5591489 0.6892745 0.6981210 0.6986713 0.6986713 0.7098113 0.7098113 0.7213996 0.8477462 0.9808873 0.9808873 1.0473789 1.5619766 1.5619766 1.6219152 1.7651500 1.7982453 1.9800311 1.9800311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8880698 -0.6725536 -0.6205810 -0.6175789 0.5159279 0.5547386 0.6910884 0.6946824 0.6982861 0.7012023 0.7106265 0.7111799 0.7188564 0.8604900 0.9891336 1.0600830 1.0891327 1.4521339 1.5080606 1.6285219 1.7475251 1.8728157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 109 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 109 128 allocate hpanel 0.1 MB dimensions 109 128 allocate spanelus 0.1 MB dimensions 109 128 allocate slen 0.1 MB dimensions 109 128 allocate x2 0.1 MB dimensions 109 128 allocate legendre 1.4 MB dimensions 109 13 128 allocate al,bl (row) 0.0 MB dimensions 109 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 109 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 172.671 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 109 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8864164 -0.6757337 -0.6314848 -0.6178074 0.5212212 0.5739491 0.6871669 0.6919324 0.6978649 0.7002664 0.7128005 0.7129186 0.7188550 0.8442092 0.9654257 1.1106908 1.1774636 1.3277020 1.5092478 1.5953009 1.7681501 1.9578608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 177.467 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 110 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8857820 -0.6709561 -0.6453419 -0.6150438 0.5360266 0.6117927 0.6829350 0.6918760 0.6949990 0.6963051 0.7157007 0.7157985 0.7175766 0.8118753 0.9360574 1.0752099 1.2111632 1.3360649 1.5497954 1.5885178 1.7441863 1.9682628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 109 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 109 128 allocate hpanel 0.1 MB dimensions 109 128 allocate spanelus 0.1 MB dimensions 109 128 allocate slen 0.1 MB dimensions 109 128 allocate x2 0.1 MB dimensions 109 128 allocate legendre 1.4 MB dimensions 109 13 128 allocate al,bl (row) 0.0 MB dimensions 109 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 109 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 109 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8863685 -0.6593058 -0.6579947 -0.6103003 0.5607167 0.6508116 0.6812640 0.6813039 0.6910268 0.6959471 0.7150259 0.7181591 0.7234004 0.7713636 0.8989456 1.0234214 1.1817044 1.4611231 1.4867661 1.6762410 1.7030700 1.8441180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 108 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.8865543 -0.6797011 -0.6212979 -0.6212979 0.4951194 0.5368408 0.6932974 0.6974739 0.6974739 0.6991486 0.7115665 0.7115665 0.7167792 0.9323141 1.0752232 1.0752232 1.0777484 1.4298940 1.4298940 1.5875299 1.7235180 1.9665444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 110 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8855037 -0.6824133 -0.6263909 -0.6221980 0.4942641 0.5403363 0.6919084 0.6950053 0.6958221 0.7001742 0.7117827 0.7120851 0.7161215 0.9303602 1.0508887 1.1199490 1.1584382 1.3417981 1.4101694 1.5573145 1.7660135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 111 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 111 128 allocate hpanel 0.1 MB dimensions 111 128 allocate spanelus 0.1 MB dimensions 111 128 allocate slen 0.1 MB dimensions 111 128 allocate x2 0.1 MB dimensions 111 128 allocate legendre 1.4 MB dimensions 111 13 128 allocate al,bl (row) 0.0 MB dimensions 111 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 111 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 136.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 111 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8852357 -0.6783732 -0.6365810 -0.6199589 0.5097470 0.5671924 0.6912685 0.6930503 0.6959856 0.6960051 0.7132633 0.7139895 0.7163659 0.8771507 1.0038062 1.1012760 1.2574581 1.2652477 1.4818480 1.5487738 1.7978553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 112 allocate HS 0.1 MB allocate Z 0.9 MB allocate spanel 0.1 MB dimensions 112 128 allocate hpanel 0.1 MB dimensions 112 128 allocate spanelus 0.1 MB dimensions 112 128 allocate slen 0.1 MB dimensions 112 128 allocate x2 0.1 MB dimensions 112 128 allocate legendre 1.4 MB dimensions 112 13 128 allocate al,bl (row) 0.0 MB dimensions 112 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 112 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 112 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -1.8851962 -0.6858360 -0.6237819 -0.6237819 0.4827204 0.5292406 0.6916549 0.6955250 0.6955250 0.6984931 0.7114702 0.7114702 0.7157265 0.9815634 1.0895313 1.1331326 1.1331326 1.3560332 1.3560332 1.5184688 1.7649783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 158.802 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8993300 -0.6242153 -0.5985391 -0.5915005 0.4817135 0.6294673 0.6753488 0.6944698 0.6962034 0.7048533 0.7049829 0.7213316 0.7363990 0.8009882 0.8265801 0.8720599 0.9794202 1.4589683 1.5021882 1.6537499 1.7406029 1.9186468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 149.982 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 104 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8958870 -0.6451229 -0.6055389 -0.5944148 0.5259530 0.6276281 0.6660104 0.6959089 0.6995232 0.7006829 0.7024055 0.7212831 0.7366486 0.7819823 0.8368908 0.8998342 1.0305351 1.4235438 1.5963835 1.6969055 1.7270392 1.8997307 1.9855537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 104 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8923978 -0.6659500 -0.6105729 -0.5983258 0.5447602 0.6518363 0.6573910 0.6938479 0.6983189 0.7036546 0.7071117 0.7216859 0.7461362 0.7588148 0.8186532 0.9673462 1.0956591 1.3862683 1.5497676 1.7078654 1.7420295 1.9125440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 105 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 105 128 allocate hpanel 0.1 MB dimensions 105 128 allocate spanelus 0.1 MB dimensions 105 128 allocate slen 0.1 MB dimensions 105 128 allocate x2 0.1 MB dimensions 105 128 allocate legendre 1.3 MB dimensions 105 13 128 allocate al,bl (row) 0.0 MB dimensions 105 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 105 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 154.350 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 105 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8898205 -0.6810219 -0.6134277 -0.6017606 0.5439844 0.6416868 0.6819945 0.6910285 0.6994608 0.7071043 0.7135342 0.7211714 0.7392380 0.7802087 0.8022372 1.0382479 1.1430859 1.3544524 1.4465893 1.6585971 1.7726081 1.9239115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8888711 -0.6864684 -0.6143453 -0.6031703 0.5422188 0.6371182 0.6872576 0.6892606 0.7008493 0.7086452 0.7191166 0.7210391 0.7289815 0.7932663 0.8055722 1.0726863 1.1568964 1.3329211 1.4142743 1.6789942 1.6813665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 101 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 101 128 allocate hpanel 0.1 MB dimensions 101 128 allocate spanelus 0.1 MB dimensions 101 128 allocate slen 0.1 MB dimensions 101 128 allocate x2 0.1 MB dimensions 101 128 allocate legendre 1.3 MB dimensions 101 13 128 allocate al,bl (row) 0.0 MB dimensions 101 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 101 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 101 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8946376 -0.6459024 -0.6086361 -0.6012828 0.5370375 0.6013360 0.6641102 0.7004128 0.7011505 0.7016152 0.7051107 0.7140820 0.7283369 0.7908108 0.8953466 0.8989983 1.0355068 1.4930207 1.6182399 1.6759209 1.6836802 1.8894381 1.9705461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 106 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8915174 -0.6612816 -0.6169456 -0.6050925 0.5598238 0.6088417 0.6558610 0.6960185 0.6985132 0.7025635 0.7071240 0.7153264 0.7263991 0.7694176 0.8844002 0.9684877 1.1018325 1.4569787 1.5751095 1.6414364 1.7208817 1.9324235 1.9952663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 106 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8889290 -0.6730485 -0.6236826 -0.6082147 0.5651092 0.6246805 0.6604382 0.6924308 0.6991399 0.7046498 0.7125530 0.7170764 0.7294065 0.7612332 0.8642211 1.0427860 1.1636009 1.3740930 1.5167088 1.6120615 1.7909006 1.8990699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 107 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 107 128 allocate hpanel 0.1 MB dimensions 107 128 allocate spanelus 0.1 MB dimensions 107 128 allocate slen 0.1 MB dimensions 107 128 allocate x2 0.1 MB dimensions 107 128 allocate legendre 1.4 MB dimensions 107 13 128 allocate al,bl (row) 0.0 MB dimensions 107 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 107 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 107 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8876245 -0.6782575 -0.6289757 -0.6087518 0.5722048 0.6190960 0.6786847 0.6891196 0.6996251 0.7030559 0.7170436 0.7199425 0.7264512 0.7716559 0.8463319 1.0662114 1.2098034 1.3103883 1.5031910 1.6409595 1.7125311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 107 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 107 128 allocate hpanel 0.1 MB dimensions 107 128 allocate spanelus 0.1 MB dimensions 107 128 allocate slen 0.1 MB dimensions 107 128 allocate x2 0.1 MB dimensions 107 128 allocate legendre 1.4 MB dimensions 107 13 128 allocate al,bl (row) 0.0 MB dimensions 107 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 107 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 122.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 107 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8879682 -0.6760292 -0.6310504 -0.6062974 0.5840086 0.6166756 0.6813689 0.6885697 0.6959470 0.7040792 0.7159226 0.7212224 0.7294297 0.7618060 0.8429700 1.0309025 1.1998690 1.3525698 1.5122607 1.6192121 1.7524943 1.8921454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 108 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8898691 -0.6677250 -0.6279880 -0.6021723 0.5913832 0.6282380 0.6520245 0.6920835 0.6955727 0.7019918 0.7110278 0.7207777 0.7363682 0.7427609 0.8536032 0.9639550 1.1759035 1.4160756 1.5217278 1.6320637 1.7372558 1.8923216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 104 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8927533 -0.6564069 -0.6185560 -0.5975518 0.5733835 0.6231320 0.6483952 0.6962131 0.6963622 0.7024907 0.7074590 0.7217927 0.7322590 0.7602511 0.8672052 0.9023852 1.1112833 1.4555551 1.5818165 1.6321729 1.6911548 1.9824185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 103 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 103 128 allocate hpanel 0.1 MB dimensions 103 128 allocate spanelus 0.1 MB dimensions 103 128 allocate slen 0.1 MB dimensions 103 128 allocate x2 0.1 MB dimensions 103 128 allocate legendre 1.3 MB dimensions 103 13 128 allocate al,bl (row) 0.0 MB dimensions 103 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 103 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 103 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8899178 -0.6649081 -0.6185463 -0.6123695 0.5388379 0.5731764 0.6789137 0.6969762 0.6997337 0.7035694 0.7091654 0.7117214 0.7215380 0.8079372 0.9635520 0.9809169 1.0977501 1.4923609 1.5644269 1.6080624 1.7784946 1.8449543 1.9796856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 104 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8876775 -0.6715070 -0.6278735 -0.6153834 0.5440978 0.5868874 0.6767054 0.6932556 0.6994749 0.7036812 0.7128582 0.7151770 0.7215709 0.7981722 0.9445835 1.0534565 1.1708207 1.3890743 1.5252801 1.5940244 1.8030263 1.8714950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 110 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8863845 -0.6719351 -0.6393405 -0.6155975 0.5532549 0.6159712 0.6719329 0.6898121 0.6983707 0.6995222 0.7143190 0.7173987 0.7190840 0.7839106 0.9125273 1.0776723 1.2453311 1.3008090 1.5546108 1.5764941 1.7527382 1.9659846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 108 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8863560 -0.6665294 -0.6484444 -0.6124506 0.5718827 0.6380477 0.6760282 0.6828063 0.6946402 0.6993370 0.7158975 0.7213166 0.7240833 0.7614207 0.8884454 1.0451319 1.2078749 1.3886197 1.5297874 1.6211757 1.7304984 1.8882258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 133.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 110 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8876612 -0.6654760 -0.6443217 -0.6075519 0.5973842 0.6403015 0.6537028 0.6884704 0.6928045 0.6991085 0.7133641 0.7217705 0.7307117 0.7379679 0.8769416 0.9926943 1.1981199 1.4337266 1.5379520 1.5895964 1.7758752 1.8150984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8864205 -0.6773056 -0.6256051 -0.6210067 0.5122208 0.5537025 0.6915357 0.6927615 0.6991992 0.7016515 0.7126592 0.7130606 0.7173721 0.8717233 1.0197151 1.0758022 1.1606423 1.3965141 1.4326039 1.6079420 1.7654659 1.9305901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 158.802 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 106 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8854472 -0.6757894 -0.6354575 -0.6213273 0.5233043 0.5750569 0.6885243 0.6916966 0.6983901 0.6998433 0.7150194 0.7162656 0.7184514 0.8461785 0.9793545 1.1086602 1.2477233 1.3080723 1.4483394 1.5812607 1.8134153 1.9774703 1.9987414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 167.962 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 108 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8854169 -0.6674895 -0.6485078 -0.6180782 0.5439748 0.6145243 0.6850573 0.6860815 0.6950939 0.6974637 0.7155814 0.7183863 0.7208097 0.8010070 0.9306028 1.0833245 1.2325711 1.3573212 1.4970842 1.5832472 1.8018627 1.9240664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 110 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8851512 -0.6820703 -0.6281922 -0.6242168 0.4995676 0.5468782 0.6911138 0.6940327 0.6971350 0.6977612 0.7125044 0.7130289 0.7159184 0.9126436 1.0339173 1.1335217 1.1982249 1.3551433 1.3589700 1.5552073 1.7973657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 106 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 106 128 allocate hpanel 0.1 MB dimensions 106 128 allocate spanelus 0.1 MB dimensions 106 128 allocate slen 0.1 MB dimensions 106 128 allocate x2 0.1 MB dimensions 106 128 allocate legendre 1.3 MB dimensions 106 13 128 allocate al,bl (row) 0.0 MB dimensions 106 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 106 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 158.802 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 106 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8889469 -0.6665758 -0.6296240 -0.6090480 0.5841771 0.6099731 0.6478617 0.6934479 0.6970557 0.7051988 0.7122282 0.7185098 0.7233124 0.7553984 0.9148240 0.9828522 1.1794469 1.4274933 1.5659295 1.5690736 1.7579191 1.8779902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 108 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8870638 -0.6690275 -0.6392473 -0.6134199 0.5889387 0.6210998 0.6561400 0.6887894 0.6965946 0.7024083 0.7142858 0.7202860 0.7266252 0.7481698 0.8961191 1.0388445 1.2219389 1.3749678 1.5329116 1.5805890 1.7816590 1.8629753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 108 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8863496 -0.6692853 -0.6427964 -0.6152738 0.5904916 0.6174828 0.6750528 0.6812155 0.6981155 0.7003120 0.7175898 0.7244260 0.7251345 0.7506240 0.8814634 1.0617850 1.2776004 1.2967456 1.5691120 1.5715401 1.7347284 1.9541156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 108 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 108 128 allocate hpanel 0.1 MB dimensions 108 128 allocate spanelus 0.1 MB dimensions 108 128 allocate slen 0.1 MB dimensions 108 128 allocate x2 0.1 MB dimensions 108 128 allocate legendre 1.4 MB dimensions 108 13 128 allocate al,bl (row) 0.0 MB dimensions 108 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 108 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 108 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8861406 -0.6707284 -0.6374115 -0.6204273 0.5548286 0.5988625 0.6728769 0.6898323 0.6971180 0.7021760 0.7139317 0.7172793 0.7209008 0.7844887 0.9428224 1.0772448 1.2362644 1.3879552 1.4338889 1.6001336 1.8230626 1.8847998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 110 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.8854423 -0.6647563 -0.6483152 -0.6223007 0.5664432 0.6278699 0.6691630 0.6825294 0.6974267 0.6984345 0.7153704 0.7202675 0.7235581 0.7633270 0.9039795 1.1037185 1.3027478 1.3156400 1.4569559 1.5818730 1.8309382 1.9365070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 110 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 110 128 allocate hpanel 0.1 MB dimensions 110 128 allocate spanelus 0.1 MB dimensions 110 128 allocate slen 0.1 MB dimensions 110 128 allocate x2 0.1 MB dimensions 110 128 allocate legendre 1.4 MB dimensions 110 13 128 allocate al,bl (row) 0.0 MB dimensions 110 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 110 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 110 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.8857810 -0.6608217 -0.6528039 -0.6192429 0.5805149 0.6470810 0.6547249 0.6803750 0.6962362 0.7004361 0.7159295 0.7212067 0.7324299 0.7382849 0.8938029 1.0785032 1.2439189 1.4151106 1.4414902 1.5975092 1.8116300 1.8748997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 112 allocate HS 0.1 MB allocate Z 0.9 MB allocate spanel 0.1 MB dimensions 112 128 allocate hpanel 0.1 MB dimensions 112 128 allocate spanelus 0.1 MB dimensions 112 128 allocate slen 0.1 MB dimensions 112 128 allocate x2 0.1 MB dimensions 112 128 allocate legendre 1.4 MB dimensions 112 13 128 allocate al,bl (row) 0.0 MB dimensions 112 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 112 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 112 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.8851231 -0.6715338 -0.6403040 -0.6255897 0.5415612 0.5943017 0.6842770 0.6855119 0.6960193 0.6975812 0.7153863 0.7163190 0.7166071 0.8103375 0.9363267 1.1343236 1.2872103 1.3609745 1.3612364 1.5761436 1.9107548 1.9447961 1.9575633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 104 allocate HS 0.1 MB allocate Z 0.8 MB allocate spanel 0.1 MB dimensions 104 128 allocate hpanel 0.1 MB dimensions 104 128 allocate spanelus 0.1 MB dimensions 104 128 allocate slen 0.1 MB dimensions 104 128 allocate x2 0.1 MB dimensions 104 128 allocate legendre 1.3 MB dimensions 104 13 128 allocate al,bl (row) 0.0 MB dimensions 104 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 104 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 20 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 104 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.8850662 -0.6557862 -0.6557862 -0.6260628 0.5724251 0.6547261 0.6547261 0.6765297 0.6999704 0.6999704 0.7210319 0.7227420 0.7397103 0.7397103 0.8885618 1.1369758 1.3448010 1.3448010 1.3661524 1.5771821 1.9245429 1.9245429 1.9958353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.1 (INIT = 0.0 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.1 (INIT = 0.1 + K-POINTS = 0.0) Maximum WALL clock time: 0.713749170303345 Maximum CPU time: 0.680000000000000