FeO 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.12277 0.12277 0.12277 0.12277 -0.12277 0.12277 0.12277 0.12277 -0.12277 0.00000 4.07250 4.07250 4.07250 0.00000 4.07250 4.07250 4.07250 0.00000 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.629459E+00 0.560362E-01 0.972173E-01 0.348184E+00 0.961908E-02 3 3 3 1 0.707120E+00 0.273041E+00 -0.635499E-01 -0.342203E+00 0.131613E-01 2 2 2 2 0.207538E+00 -0.212664E+00 -0.525337E+00 -0.544157E+00 0.389348E+00 0 0 0 3 0.897101E+00 0.102273E+01 -0.581187E-01 -0.316635E+00 0.296024E-02 0 0 0 4 0.103448E+01 0.175963E+01 -0.387922E-01 -0.283107E+00 0.104061E-02 0 0 0 5 0.114363E+01 0.253771E+01 -0.293181E-01 -0.261449E+00 0.505722E-03 0 0 0 6 0.123920E+01 0.337094E+01 -0.234271E-01 -0.244966E+00 0.283591E-03 0 0 0 7 0.132604E+01 0.426049E+01 -0.193700E-01 -0.231596E+00 0.173534E-03 0 0 0 8 0.140652E+01 0.520495E+01 -0.164028E-01 -0.220362E+00 0.112872E-03 0 0 0 9 0.148202E+01 0.620228E+01 -0.141420E-01 -0.210702E+00 0.768713E-04 0 0 0 10 0.155347E+01 0.725038E+01 -0.123667E-01 -0.202257E+00 0.542894E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.885566E-01 0.134755E+00 0.144058E+00 -0.859543E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.84417 5.46582 0.00000 LO COEFFICIENT: l,A,B,C 1 0.61668 6.86186 0.00000 LO COEFFICIENT: l,A,B,C 1 0.12211 0.00000 0.97508 LO COEFFICIENT: l,A,B,C 2 0.97094 0.38358 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.358369E+00 0.571355E+00 0.300499E+00 0.486454E+00 0.596976E-01 1 1 1 1 0.430001E+00 -0.432776E+00 -0.312599E+00 -0.490139E+00 0.721095E-01 0 0 0 2 0.108591E+01 0.941424E+00 -0.716641E-01 -0.380778E+00 0.266637E-02 0 0 0 3 0.129755E+01 0.204043E+01 -0.447130E-01 -0.336979E+00 0.816324E-03 0 0 0 4 0.146024E+01 0.322984E+01 -0.324971E-01 -0.308827E+00 0.362761E-03 0 0 0 5 0.160079E+01 0.452912E+01 -0.252714E-01 -0.287633E+00 0.190740E-03 0 0 0 6 0.172751E+01 0.593672E+01 -0.204704E-01 -0.270614E+00 0.111073E-03 0 0 0 7 0.184430E+01 0.744771E+01 -0.170552E-01 -0.256445E+00 0.694326E-04 0 0 0 8 0.195339E+01 0.905683E+01 -0.145109E-01 -0.244362E+00 0.457661E-04 0 0 0 9 0.205625E+01 0.107592E+02 -0.125499E-01 -0.233876E+00 0.314467E-04 0 0 0 10 0.215388E+01 0.125503E+02 -0.109981E-01 -0.224652E+00 0.223474E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.411098E-01 0.974975E+00 0.966030E+00 0.631112E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96007 1.14496 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12894 0.00000 -1.12400 LO COEFFICIENT: l,A,B,C 1 0.93805 1.29035 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.0 R-MT= 2.1100000 1.7000000 FRACTIONAL VOLUME WITHIN MT= 0.2912881 0.1523429 ONE/UNIT CELL VOLUME= 0.740264163E-02 LATTICE CONSTANTS ARE: 8.14500 8.14500 8.14500 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.04413 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00427 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00427 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= 0.00427 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00427 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00427 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= 0.00427 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00427 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00427 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01030 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01030 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.01030 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.01030 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01030 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01030 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01930 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01930 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01930 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01930 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01930 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01930 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01930 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01930 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01930 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01930 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01930 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01930 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= -0.00164 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= -0.00164 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= -0.00164 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= -0.00164 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= -0.00164 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= -0.00164 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= -0.00164 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= -0.00164 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= -0.00164 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= -0.00164 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= -0.00164 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= -0.00164 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= -0.00164 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= -0.00164 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= -0.00164 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= -0.00164 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= -0.00164 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= -0.00164 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= -0.00164 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= -0.00164 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= -0.00164 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= -0.00164 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= -0.00164 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= -0.00164 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00251 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00251 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00251 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00251 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00251 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00251 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00251 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00251 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00046 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00046 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00046 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00046 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00046 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00046 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00541 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00541 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00541 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00541 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00541 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00541 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00541 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00541 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00541 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00541 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00541 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00541 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00541 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00541 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00541 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00541 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00541 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00541 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00541 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00541 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00541 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00541 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00541 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00541 K= 0 -2 -4 IND=24 Matrix size 348 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 348 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2809.613 Mflops 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 348 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3656585 -3.3656585 -3.3656585 -0.8485074 0.3936623 0.3936623 0.3936623 0.4297951 0.4297951 0.4297951 0.4644884 0.4644884 0.6617381 1.7421888 1.9246612 1.9246612 1.9246612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 349 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 349 128 allocate hpanel 0.3 MB dimensions 349 128 allocate spanelus 0.3 MB dimensions 349 128 allocate slen 0.3 MB dimensions 349 128 allocate x2 0.3 MB dimensions 349 128 allocate legendre 4.4 MB dimensions 349 13 128 allocate al,bl (row) 0.1 MB dimensions 349 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 349 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 349 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3660706 -3.3657144 -3.3657144 -0.8407997 0.3222460 0.3475699 0.3475699 0.4387672 0.4387672 0.4517053 0.5112720 0.5112720 0.7152572 1.6527783 1.8949229 1.8949229 1.9418497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 349 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 349 128 allocate hpanel 0.3 MB dimensions 349 128 allocate spanelus 0.3 MB dimensions 349 128 allocate slen 0.3 MB dimensions 349 128 allocate x2 0.3 MB dimensions 349 128 allocate legendre 4.4 MB dimensions 349 13 128 allocate al,bl (row) 0.1 MB dimensions 349 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 349 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 51.765 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 349 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3671468 -3.3658609 -3.3658609 -0.8196685 0.2135009 0.2889322 0.2889322 0.4548552 0.4548552 0.4714279 0.5799877 0.5799877 0.8152596 1.4991501 1.7947262 1.7947262 1.9748547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 361 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3684746 -3.3660420 -3.3660420 -0.7912827 0.1137078 0.2425124 0.2425124 0.4751521 0.4751521 0.4958455 0.6405407 0.6405407 0.9000017 1.3713392 1.6786576 1.6786576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 361 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3695457 -3.3661883 -3.3661883 -0.7659870 0.0433595 0.2131801 0.2131801 0.4923400 0.4923400 0.5218250 0.6827103 0.6827103 0.9358404 1.3075023 1.5945432 1.5945432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3136.392 Mflops 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 6 MATRIX SIZE 361 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3699543 -3.3662444 -3.3662444 -0.7556408 0.0177168 0.2031709 0.2031709 0.4991084 0.4991084 0.5341420 0.6980572 0.6980572 0.9376637 1.2953954 1.5639639 1.5639639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 352 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 352 128 allocate hpanel 0.3 MB dimensions 352 128 allocate spanelus 0.3 MB dimensions 352 128 allocate slen 0.3 MB dimensions 352 128 allocate x2 0.3 MB dimensions 352 128 allocate legendre 4.5 MB dimensions 352 13 128 allocate al,bl (row) 0.1 MB dimensions 352 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 352 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE 352 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3660551 -3.3658083 -3.3658083 -0.8384170 0.2881323 0.3586449 0.3586449 0.4217536 0.4675307 0.4684416 0.4684416 0.5200864 0.7394665 1.6570226 1.8478901 1.8478901 1.9505227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 352 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 352 128 allocate hpanel 0.3 MB dimensions 352 128 allocate spanelus 0.3 MB dimensions 352 128 allocate slen 0.3 MB dimensions 352 128 allocate x2 0.3 MB dimensions 352 128 allocate legendre 4.5 MB dimensions 352 13 128 allocate al,bl (row) 0.1 MB dimensions 352 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 352 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 352 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3668502 -3.3659851 -3.3659153 -0.8222816 0.2166124 0.3067862 0.3182428 0.4279490 0.4662333 0.4836217 0.5246303 0.5686889 0.8258952 1.5492329 1.7521714 1.7838270 1.9081440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 351 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 351 128 allocate hpanel 0.3 MB dimensions 351 128 allocate spanelus 0.3 MB dimensions 351 128 allocate slen 0.3 MB dimensions 351 128 allocate x2 0.3 MB dimensions 351 128 allocate legendre 4.5 MB dimensions 351 13 128 allocate al,bl (row) 0.1 MB dimensions 351 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 351 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 351 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3680537 -3.3661777 -3.3660920 -0.7969988 0.1376851 0.2485504 0.2690682 0.4462834 0.4818989 0.5004664 0.5854771 0.6271398 0.9146850 1.4121192 1.6353063 1.7013896 1.9779044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 354 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 354 128 allocate hpanel 0.3 MB dimensions 354 128 allocate spanelus 0.3 MB dimensions 354 128 allocate slen 0.3 MB dimensions 354 128 allocate x2 0.3 MB dimensions 354 128 allocate legendre 4.5 MB dimensions 354 13 128 allocate al,bl (row) 0.1 MB dimensions 354 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 354 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE 354 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3691671 -3.3663125 -3.3663080 -0.7711731 0.0692622 0.2122548 0.2309382 0.4696195 0.4965285 0.5195984 0.6401530 0.6644889 0.9716630 1.3186999 1.5520032 1.6261002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 359 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 359 128 allocate hpanel 0.4 MB dimensions 359 128 allocate spanelus 0.4 MB dimensions 359 128 allocate slen 0.4 MB dimensions 359 128 allocate x2 0.4 MB dimensions 359 128 allocate legendre 4.6 MB dimensions 359 13 128 allocate al,bl (row) 0.1 MB dimensions 359 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 359 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 359 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3697689 -3.3664791 -3.3663381 -0.7558660 0.0325636 0.1985067 0.2096286 0.4897646 0.5008879 0.5309265 0.6713522 0.6802577 0.9859379 1.2878761 1.5107482 1.5848641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 357 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 357 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3696356 -3.3665354 -3.3662444 -0.7590076 0.0397202 0.2060837 0.2070539 0.4922506 0.4955393 0.5276078 0.6497433 0.6959105 0.9829059 1.2936764 1.5138009 1.5954297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 361 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3688237 -3.3664500 -3.3660677 -0.7788838 0.0888343 0.2231213 0.2338258 0.4742614 0.4854570 0.5133213 0.6063637 0.6809113 0.9537499 1.3427394 1.5571856 1.6636233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 350 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 2143.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 350 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3676516 -3.3662434 -3.3658746 -0.8057024 0.1660949 0.2559705 0.2787251 0.4541696 0.4735016 0.4933455 0.5495103 0.6379429 0.8793427 1.4513636 1.6316793 1.7837185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 348 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 348 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3665980 -3.3659639 -3.3657398 -0.8287950 0.2524065 0.3012591 0.3285022 0.4396086 0.4615720 0.4772793 0.4989670 0.5766223 0.7841953 1.5752400 1.7435033 1.9442957 1.9475990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 348 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1404.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE 348 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3670614 -3.3661998 -3.3661998 -0.8128032 0.1774746 0.3242270 0.3242270 0.4011707 0.4755674 0.5088271 0.5088271 0.5493095 0.8922347 1.5611993 1.6501823 1.7610878 1.7610878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 357 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 357 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3678842 -3.3664234 -3.3664200 -0.7941124 0.1346601 0.2799675 0.2960669 0.4092572 0.4874114 0.5155614 0.5383223 0.5826367 0.9671584 1.4652951 1.5277109 1.7215068 1.8082986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 356 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 356 128 allocate hpanel 0.3 MB dimensions 356 128 allocate spanelus 0.3 MB dimensions 356 128 allocate slen 0.3 MB dimensions 356 128 allocate x2 0.3 MB dimensions 356 128 allocate legendre 4.5 MB dimensions 356 13 128 allocate al,bl (row) 0.1 MB dimensions 356 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 356 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 53.863 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 356 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3687777 -3.3667165 -3.3665700 -0.7724586 0.0976372 0.2235788 0.2580514 0.4336184 0.5022111 0.5234425 0.5838228 0.6159075 1.0327805 1.3417863 1.4638731 1.6732089 1.9026773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 362 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 362 128 allocate hpanel 0.4 MB dimensions 362 128 allocate spanelus 0.4 MB dimensions 362 128 allocate slen 0.4 MB dimensions 362 128 allocate x2 0.4 MB dimensions 362 128 allocate legendre 4.6 MB dimensions 362 13 128 allocate al,bl (row) 0.1 MB dimensions 362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 362 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4743.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 362 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3693338 -3.3670440 -3.3665841 -0.7563045 0.0712750 0.1906634 0.2283365 0.4625797 0.5055987 0.5277575 0.6219840 0.6341564 1.0769632 1.2732386 1.4232028 1.6359036 1.9985154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 353 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 353 128 allocate hpanel 0.3 MB dimensions 353 128 allocate spanelus 0.3 MB dimensions 353 128 allocate slen 0.3 MB dimensions 353 128 allocate x2 0.3 MB dimensions 353 128 allocate legendre 4.5 MB dimensions 353 13 128 allocate al,bl (row) 0.1 MB dimensions 353 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 353 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 353 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3693607 -3.3672581 -3.3664596 -0.7530348 0.0642888 0.1867185 0.2130961 0.4869808 0.4968034 0.5256548 0.6023616 0.6751062 1.0857844 1.2678113 1.4008467 1.6276565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 356 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 356 128 allocate hpanel 0.3 MB dimensions 356 128 allocate spanelus 0.3 MB dimensions 356 128 allocate slen 0.3 MB dimensions 356 128 allocate x2 0.3 MB dimensions 356 128 allocate legendre 4.5 MB dimensions 356 13 128 allocate al,bl (row) 0.1 MB dimensions 356 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 356 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 356 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3689145 -3.3672123 -3.3662449 -0.7643099 0.0813726 0.2075595 0.2137202 0.4807045 0.4965724 0.5235424 0.5675868 0.6927584 1.0479989 1.3187148 1.4085352 1.6584483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 350 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE 350 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3682636 -3.3668231 -3.3660214 -0.7847442 0.1179327 0.2290755 0.2446050 0.4642696 0.4958093 0.5168971 0.5343479 0.6794367 0.9691238 1.3991777 1.4748399 1.7234126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 356 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 356 128 allocate hpanel 0.3 MB dimensions 356 128 allocate spanelus 0.3 MB dimensions 356 128 allocate slen 0.3 MB dimensions 356 128 allocate x2 0.3 MB dimensions 356 128 allocate legendre 4.5 MB dimensions 356 13 128 allocate al,bl (row) 0.1 MB dimensions 356 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 356 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 356 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3682450 -3.3666849 -3.3666849 -0.7836810 0.1180515 0.3066354 0.3066354 0.3766276 0.4856480 0.5263629 0.5263629 0.5596781 1.0156187 1.4195371 1.4983533 1.7264768 1.7264768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 350 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 350 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3687971 -3.3669856 -3.3668622 -0.7693977 0.1073387 0.2651394 0.2877112 0.3928089 0.5022978 0.5260135 0.5369828 0.5703653 1.0568802 1.3427340 1.4455404 1.7131040 1.7739737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 357 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 357 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3690706 -3.3674671 -3.3668879 -0.7565621 0.1083319 0.2041338 0.2567305 0.4259675 0.5114369 0.5256766 0.5756639 0.5758879 1.1081861 1.2886100 1.3831980 1.6908603 1.8528496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 360 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 360 128 allocate hpanel 0.4 MB dimensions 360 128 allocate spanelus 0.4 MB dimensions 360 128 allocate slen 0.4 MB dimensions 360 128 allocate x2 0.4 MB dimensions 360 128 allocate legendre 4.6 MB dimensions 360 13 128 allocate al,bl (row) 0.1 MB dimensions 360 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 360 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4665.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 360 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3688984 -3.3680087 -3.3667520 -0.7502844 0.1126757 0.1632713 0.2307809 0.4608219 0.5046278 0.5264118 0.5654359 0.6287303 1.1744368 1.2475023 1.3287849 1.6715741 1.9442556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 356 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 356 128 allocate hpanel 0.3 MB dimensions 356 128 allocate spanelus 0.3 MB dimensions 356 128 allocate slen 0.3 MB dimensions 356 128 allocate x2 0.3 MB dimensions 356 128 allocate legendre 4.5 MB dimensions 356 13 128 allocate al,bl (row) 0.1 MB dimensions 356 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 356 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 356 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3687441 -3.3680064 -3.3665065 -0.7532614 0.0943372 0.1748605 0.2160203 0.4890308 0.4923597 0.5302529 0.5516328 0.6727181 1.1505143 1.2797947 1.3150341 1.6609177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 352 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 352 128 allocate hpanel 0.3 MB dimensions 352 128 allocate spanelus 0.3 MB dimensions 352 128 allocate slen 0.3 MB dimensions 352 128 allocate x2 0.3 MB dimensions 352 128 allocate legendre 4.5 MB dimensions 352 13 128 allocate al,bl (row) 0.1 MB dimensions 352 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 352 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE 352 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3691530 -3.3670775 -3.3670775 -0.7633014 0.1093176 0.3026975 0.3026975 0.3574666 0.4939268 0.5242970 0.5242970 0.5478121 1.0527032 1.3144844 1.4642648 1.7312203 1.7312203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 355 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 355 128 allocate hpanel 0.3 MB dimensions 355 128 allocate spanelus 0.3 MB dimensions 355 128 allocate slen 0.3 MB dimensions 355 128 allocate x2 0.3 MB dimensions 355 128 allocate legendre 4.5 MB dimensions 355 13 128 allocate al,bl (row) 0.1 MB dimensions 355 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 355 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 355 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3693111 -3.3673554 -3.3671338 -0.7565565 0.1167077 0.2580036 0.2876639 0.3844467 0.5136574 0.5223347 0.5252766 0.5448133 1.0681930 1.3005193 1.4246093 1.7275416 1.7656384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 358 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 358 128 allocate hpanel 0.3 MB dimensions 358 128 allocate spanelus 0.3 MB dimensions 358 128 allocate slen 0.3 MB dimensions 358 128 allocate x2 0.3 MB dimensions 358 128 allocate legendre 4.5 MB dimensions 358 13 128 allocate al,bl (row) 0.1 MB dimensions 358 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 358 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4588.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 358 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3690617 -3.3678634 -3.3670093 -0.7516378 0.1310151 0.1891039 0.2578978 0.4239634 0.5128450 0.5248928 0.5484717 0.5715723 1.1219195 1.2981571 1.3463602 1.7070669 1.8326336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 359 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 359 128 allocate hpanel 0.4 MB dimensions 359 128 allocate spanelus 0.4 MB dimensions 359 128 allocate slen 0.4 MB dimensions 359 128 allocate x2 0.4 MB dimensions 359 128 allocate legendre 4.6 MB dimensions 359 13 128 allocate al,bl (row) 0.1 MB dimensions 359 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 359 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4626.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3084.552 Mflops 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 31 MATRIX SIZE 359 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -3.3694883 -3.3672278 -3.3672278 -0.7565068 0.1163042 0.3032830 0.3032830 0.3503039 0.4971181 0.5200885 0.5200885 0.5341632 1.0449977 1.2998837 1.4535778 1.7394914 1.7394914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 352 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 352 128 allocate hpanel 0.3 MB dimensions 352 128 allocate spanelus 0.3 MB dimensions 352 128 allocate slen 0.3 MB dimensions 352 128 allocate x2 0.3 MB dimensions 352 128 allocate legendre 4.5 MB dimensions 352 13 128 allocate al,bl (row) 0.1 MB dimensions 352 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 352 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE 352 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3675348 -3.3663721 -3.3660175 -0.8046125 0.1616792 0.2728507 0.2900739 0.4337826 0.4827503 0.5091195 0.5187640 0.6124945 0.9076054 1.4847772 1.5833020 1.7769696 1.8783339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 351 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 351 128 allocate hpanel 0.3 MB dimensions 351 128 allocate spanelus 0.3 MB dimensions 351 128 allocate slen 0.3 MB dimensions 351 128 allocate x2 0.3 MB dimensions 351 128 allocate legendre 4.5 MB dimensions 351 13 128 allocate al,bl (row) 0.1 MB dimensions 351 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 351 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE 351 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3684585 -3.3667204 -3.3661934 -0.7813604 0.1091237 0.2311232 0.2496864 0.4511490 0.4944440 0.5175157 0.5590399 0.6551988 0.9884250 1.3784741 1.4884631 1.6938002 1.9633180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 358 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 358 128 allocate hpanel 0.3 MB dimensions 358 128 allocate spanelus 0.3 MB dimensions 358 128 allocate slen 0.3 MB dimensions 358 128 allocate x2 0.3 MB dimensions 358 128 allocate legendre 4.5 MB dimensions 358 13 128 allocate al,bl (row) 0.1 MB dimensions 358 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 358 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 358 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3692372 -3.3669172 -3.3663878 -0.7611799 0.0686196 0.2012686 0.2214248 0.4719320 0.5006333 0.5255151 0.6033219 0.6720774 1.0433397 1.2954663 1.4484540 1.6280928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 359 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 359 128 allocate hpanel 0.4 MB dimensions 359 128 allocate spanelus 0.4 MB dimensions 359 128 allocate slen 0.4 MB dimensions 359 128 allocate x2 0.4 MB dimensions 359 128 allocate legendre 4.6 MB dimensions 359 13 128 allocate al,bl (row) 0.1 MB dimensions 359 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 359 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4626.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 359 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3695381 -3.3669744 -3.3664761 -0.7530922 0.0529852 0.1911106 0.2114819 0.4871100 0.4977902 0.5278649 0.6265836 0.6701148 1.0595710 1.2707257 1.4368904 1.6035709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 348 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1404.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 348 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3684514 -3.3668772 -3.3665421 -0.7777221 0.1113343 0.2612893 0.2646026 0.4197151 0.4985097 0.5262476 0.5338251 0.6048824 1.0303893 1.4019885 1.4328335 1.7030230 1.8319776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 354 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 354 128 allocate hpanel 0.3 MB dimensions 354 128 allocate spanelus 0.3 MB dimensions 354 128 allocate slen 0.3 MB dimensions 354 128 allocate x2 0.3 MB dimensions 354 128 allocate legendre 4.5 MB dimensions 354 13 128 allocate al,bl (row) 0.1 MB dimensions 354 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 354 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 354 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3689225 -3.3672750 -3.3667203 -0.7613730 0.0990896 0.2127523 0.2401173 0.4436897 0.5064164 0.5261504 0.5567557 0.6230609 1.0943942 1.3106286 1.3923398 1.6557103 1.9207420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 357 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 357 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3690888 -3.3676100 -3.3667700 -0.7516336 0.0953033 0.1798942 0.2221334 0.4688310 0.5015297 0.5253771 0.5795258 0.6319733 1.1524919 1.2521112 1.3678311 1.6219608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 355 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 355 128 allocate hpanel 0.3 MB dimensions 355 128 allocate spanelus 0.3 MB dimensions 355 128 allocate slen 0.3 MB dimensions 355 128 allocate x2 0.3 MB dimensions 355 128 allocate legendre 4.5 MB dimensions 355 13 128 allocate al,bl (row) 0.1 MB dimensions 355 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 355 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 50.410 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 355 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3689567 -3.3677294 -3.3666293 -0.7527979 0.0921136 0.1820335 0.2144664 0.4845428 0.4938258 0.5257935 0.5652815 0.6570985 1.1488579 1.2659518 1.3506875 1.6262165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 354 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 354 128 allocate hpanel 0.3 MB dimensions 354 128 allocate spanelus 0.3 MB dimensions 354 128 allocate slen 0.3 MB dimensions 354 128 allocate x2 0.3 MB dimensions 354 128 allocate legendre 4.5 MB dimensions 354 13 128 allocate al,bl (row) 0.1 MB dimensions 354 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 354 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE 354 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3687399 -3.3673819 -3.3663934 -0.7643791 0.0938765 0.2122408 0.2186725 0.4689538 0.5019899 0.5275048 0.5447733 0.6704773 1.0748181 1.3544929 1.3557480 1.6606650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 353 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 353 128 allocate hpanel 0.3 MB dimensions 353 128 allocate spanelus 0.3 MB dimensions 353 128 allocate slen 0.3 MB dimensions 353 128 allocate x2 0.3 MB dimensions 353 128 allocate legendre 4.5 MB dimensions 353 13 128 allocate al,bl (row) 0.1 MB dimensions 353 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 353 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE 353 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3690660 -3.3672866 -3.3670458 -0.7595380 0.1113975 0.2519519 0.2574270 0.4105273 0.5090471 0.5243348 0.5315816 0.5740624 1.0864382 1.3083935 1.4101284 1.6813738 1.8243776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 360 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 360 128 allocate hpanel 0.4 MB dimensions 360 128 allocate spanelus 0.4 MB dimensions 360 128 allocate slen 0.4 MB dimensions 360 128 allocate x2 0.4 MB dimensions 360 128 allocate legendre 4.6 MB dimensions 360 13 128 allocate al,bl (row) 0.1 MB dimensions 360 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 360 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 2332.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 360 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3689857 -3.3677677 -3.3670911 -0.7518520 0.1268459 0.1953896 0.2380935 0.4409717 0.5107142 0.5229743 0.5409739 0.5869369 1.1406700 1.2926124 1.3554107 1.6352245 1.9071363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 359 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 359 128 allocate hpanel 0.4 MB dimensions 359 128 allocate spanelus 0.4 MB dimensions 359 128 allocate slen 0.4 MB dimensions 359 128 allocate x2 0.4 MB dimensions 359 128 allocate legendre 4.6 MB dimensions 359 13 128 allocate al,bl (row) 0.1 MB dimensions 359 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 359 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 2313.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE 359 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3685124 -3.3683884 -3.3669120 -0.7492576 0.1358197 0.1539251 0.2223552 0.4692769 0.5013624 0.5262203 0.5472316 0.6203192 1.2106819 1.2598662 1.3052390 1.6197968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 357 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) 17 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE 357 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3692717 -3.3674431 -3.3672558 -0.7536638 0.1237754 0.2483685 0.2553209 0.4080319 0.5185069 0.5196529 0.5201105 0.5548952 1.0880808 1.2988646 1.4040772 1.6747535 1.8276593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 360 allocate HS 1.0 MB allocate Z 2.7 MB allocate spanel 0.4 MB dimensions 360 128 allocate hpanel 0.4 MB dimensions 360 128 allocate spanelus 0.4 MB dimensions 360 128 allocate slen 0.4 MB dimensions 360 128 allocate x2 0.4 MB dimensions 360 128 allocate legendre 4.6 MB dimensions 360 13 128 allocate al,bl (row) 0.1 MB dimensions 360 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 360 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4665.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 360 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3688083 -3.3678345 -3.3669653 -0.7523423 0.1163952 0.1945341 0.2132682 0.4691680 0.5007920 0.5248370 0.5412021 0.6198285 1.1706456 1.2872035 1.3401790 1.5952879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 2090.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 361 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3686170 -3.3681550 -3.3670994 -0.7488789 0.1359232 0.1697313 0.2078330 0.4857041 0.4911083 0.5226325 0.5431680 0.6116074 1.2230722 1.2619527 1.3291953 1.5573932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 361 allocate HS 1.0 MB allocate Z 2.8 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 361 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) 17 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 2090.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE 361 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3687059 -3.3680074 -3.3673014 -0.7489635 0.1473654 0.1891054 0.2004420 0.4702332 0.5064465 0.5201456 0.5249207 0.5941031 1.1885861 1.3049652 1.3379633 1.5452546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 0.1 (INIT = 0.1 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.1 (INIT = 0.1 + K-POINTS = 0.1) Maximum WALL clock time: 3.69948220252991 Maximum CPU time: 3.63000000000000