PuN-PM 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 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.00000 4.63455 4.63455 4.63455 0.00000 4.63455 4.63455 4.63455 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4285 E(BOTTOM)= -2.758 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3360 E(BOTTOM)= -1.106 E(TOP)= 0.434 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7050 E(BOTTOM)= 0.705 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.559590E+00 0.470567E+00 0.335041E-01 -0.271980E+00 0.562853E-01 6 6 6 1 0.215522E+00 -0.320580E+00 -0.260551E+00 -0.391836E+00 0.105747E+00 4 4 4 2 -0.493396E+00 0.132827E-02 0.120776E+00 0.340132E+00 0.211354E-01 3 3 3 3 -0.286171E+00 0.210660E-02 0.442123E+00 0.583829E+00 0.385691E+00 1 1 1 4 0.798354E+00 0.110687E+01 -0.500204E-01 -0.279739E+00 0.321058E-02 0 0 0 5 0.903019E+00 0.168890E+01 -0.340607E-01 -0.249701E+00 0.113374E-02 0 0 0 6 0.986150E+00 0.228735E+01 -0.263423E-01 -0.231413E+00 0.577753E-03 0 0 0 7 0.105925E+01 0.291762E+01 -0.214423E-01 -0.217615E+00 0.337751E-03 0 0 0 8 0.112592E+01 0.358240E+01 -0.179985E-01 -0.206425E+00 0.214080E-03 0 0 0 9 0.118791E+01 0.428180E+01 -0.154338E-01 -0.196999E+00 0.143470E-03 0 0 0 10 0.124623E+01 0.501514E+01 -0.134484E-01 -0.188864E+00 0.100244E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.138716E+00 0.205124E+00 0.392900E+00 -0.211327E+00 0 5 0 1 0.386905E-01 -0.540914E+00 0.975107E+00 0.720777E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.24469 -4.08691 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22117 0.00000 0.89220 LO COEFFICIENT: l,A,B,C 1 0.96567 0.79879 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21736 0.00000 -1.21079 LO COEFFICIENT: l,A,B,C 2 0.85979 3.51244 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92784 0.60056 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)= -0.0060 E(BOTTOM)= -0.616 E(TOP)= 0.604 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.241883E+00 0.288308E+00 0.365626E+00 0.442161E+00 0.188007E+00 1 1 1 1 0.450606E+00 -0.270761E-01 -0.271892E+00 -0.454960E+00 0.118036E+00 0 0 0 2 0.789060E+00 0.647785E+00 -0.731572E-01 -0.329193E+00 0.562544E-02 0 0 0 3 0.921054E+00 0.122189E+01 -0.477522E-01 -0.293909E+00 0.189543E-02 0 0 0 4 0.102737E+01 0.185431E+01 -0.353871E-01 -0.270566E+00 0.880004E-03 0 0 0 5 0.112114E+01 0.255042E+01 -0.278149E-01 -0.252678E+00 0.474308E-03 0 0 0 6 0.120664E+01 0.330769E+01 -0.226809E-01 -0.238148E+00 0.280545E-03 0 0 0 7 0.128600E+01 0.412265E+01 -0.189812E-01 -0.225958E+00 0.177222E-03 0 0 0 8 0.136048E+01 0.499200E+01 -0.162006E-01 -0.215506E+00 0.117682E-03 0 0 0 9 0.143093E+01 0.591280E+01 -0.140438E-01 -0.206400E+00 0.812993E-04 0 0 0 10 0.149797E+01 0.688248E+01 -0.123290E-01 -0.198365E+00 0.580088E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.133899E-02 0.511515E+00 0.958408E+00 0.123682E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96124 0.63591 0.00000 LO COEFFICIENT: l,A,B,C 0 0.00557 0.00000 -1.00533 LO COEFFICIENT: l,A,B,C 1 0.86901 1.44020 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 = 0.3 R-MT= 2.4400000 2.1700000 FRACTIONAL VOLUME WITHIN MT= 0.3056356 0.2149877 ONE/UNIT CELL VOLUME= 0.502279997E-02 LATTICE CONSTANTS ARE: 9.26911 9.26911 9.26911 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.11423 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00633 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00633 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00633 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00633 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00633 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00633 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00633 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00633 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.05318 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.05318 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.05318 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.05318 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.05318 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.05318 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01528 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01528 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01528 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01528 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01528 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01528 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01528 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01528 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01528 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01528 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01528 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01528 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00886 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00886 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00886 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00886 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00886 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00886 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00886 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00886 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00886 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00886 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00886 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00886 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00886 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00886 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00886 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00886 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00886 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00886 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00886 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00886 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00886 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00886 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00886 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00886 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00777 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00777 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00777 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00777 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00777 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00777 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00777 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00777 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00904 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00904 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00904 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00904 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00904 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00904 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00896 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00896 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00896 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00896 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00896 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00896 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00896 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00896 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00896 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00896 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00896 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00896 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00896 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00896 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00896 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00896 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00896 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00896 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00896 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00896 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00896 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00896 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00896 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00896 Matrix size 284 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 284 1 allocate phsc 0.0 MB dimensions 284 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2290.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1527.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 284 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.3913931 -0.3369929 -0.3369929 -0.3369929 -0.0633316 0.7861354 0.7861354 0.7861354 0.9637732 1.0791414 1.0791414 1.0791414 1.1431173 1.1431173 1.1431173 1.1754470 1.2027168 1.2027168 1.2027168 1.3593792 1.3593792 1.8815401 2.9935565 2.9935565 2.9935565 3.0346851 3.0346851 3.0346851 3.3400503 3.3400503 3.3923683 3.5449306 3.5449306 3.5449306 4.0142005 4.0142005 4.0142005 4.1409687 4.1409687 4.5887646 4.5887646 4.5887646 4.6500881 4.6500881 4.6500881 4.6595574 4.8592479 4.8592479 4.8592479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 284 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 284 1 allocate phsc 0.0 MB dimensions 284 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2290.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1527.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.05556 0.05556 -0.05556 2 MATRIX SIZE 284 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3910667 -0.3474285 -0.3374109 -0.3374109 -0.0524597 0.7774006 0.7833319 0.7833319 0.9621754 1.0717383 1.0717383 1.0792193 1.1321139 1.1494669 1.1494669 1.1815423 1.1961335 1.1961335 1.2247958 1.3814177 1.3814177 1.8946632 2.8722589 2.9387602 2.9387602 3.0708829 3.0708829 3.1219257 3.3213700 3.3213700 3.4133637 3.5347983 3.5347983 3.5376519 4.0100106 4.0378112 4.0378112 4.1627242 4.1627242 4.5770839 4.5770839 4.5911924 4.6233745 4.6379500 4.6379500 4.6901943 4.8209152 4.8209152 4.8388762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 281 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 281 128 allocate hpanel 0.3 MB dimensions 281 128 allocate spanelus 0.3 MB dimensions 281 128 allocate slen 0.3 MB dimensions 281 128 allocate x2 0.3 MB dimensions 281 128 allocate legendre 3.6 MB dimensions 281 13 128 allocate al,bl (row) 0.1 MB dimensions 281 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 281 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 281 1 allocate phsc 0.0 MB dimensions 281 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2218.80 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1479.20 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.11111 0.11111 -0.11111 3 MATRIX SIZE 281 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3901252 -0.3738833 -0.3386103 -0.3386103 -0.0247611 0.7538220 0.7753072 0.7753072 0.9587115 1.0577605 1.0577605 1.0794439 1.1127113 1.1424733 1.1424733 1.2070706 1.2070706 1.2085182 1.2646322 1.4338505 1.4338505 1.9335087 2.7259940 2.8461426 2.8461426 3.1106781 3.1106781 3.1689891 3.2806979 3.2806979 3.3890197 3.5019071 3.5019071 3.6125632 3.9982849 4.1000498 4.1000498 4.2080983 4.2080983 4.5373269 4.5549201 4.5549201 4.5978198 4.6065808 4.6065808 4.7324835 4.7488557 4.7488557 4.7680328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 275 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 275 128 allocate hpanel 0.3 MB dimensions 275 128 allocate spanelus 0.3 MB dimensions 275 128 allocate slen 0.3 MB dimensions 275 128 allocate x2 0.3 MB dimensions 275 128 allocate legendre 3.5 MB dimensions 275 13 128 allocate al,bl (row) 0.1 MB dimensions 275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 275 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 275 1 allocate phsc 0.0 MB dimensions 275 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2079.69 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1386.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 4 MATRIX SIZE 275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3886775 -0.4077361 -0.3404350 -0.3404350 0.0109742 0.7209686 0.7631697 0.7631697 0.9565222 1.0443084 1.0443084 1.0797831 1.0972760 1.1205163 1.1205163 1.2429446 1.2429446 1.2441589 1.3130070 1.5011694 1.5011694 1.9959765 2.5857791 2.7341653 2.7341653 3.1417124 3.1417124 3.1477462 3.2352189 3.2352189 3.3351110 3.4592028 3.4592028 3.7732836 3.9810538 4.1444458 4.1444458 4.2523732 4.2523732 4.3817162 4.5546150 4.5546150 4.5709130 4.5709130 4.5893836 4.6072756 4.6996280 4.6996280 4.8499540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.22222 0.22222 -0.22222 5 MATRIX SIZE 269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3868928 -0.4426337 -0.3426546 -0.3426546 0.0481888 0.6842151 0.7485936 0.7485936 0.9584760 1.0331047 1.0331047 1.0802190 1.0867117 1.1001625 1.1001625 1.2766171 1.2882901 1.2882901 1.3716970 1.5762940 1.5762940 2.0765223 2.4609252 2.6124084 2.6124084 3.0519504 3.1383823 3.1383823 3.2115785 3.2115785 3.3286603 3.4280909 3.4280909 3.9528634 3.9612921 4.1105150 4.1105150 4.1780752 4.2764725 4.2764725 4.4792199 4.5185793 4.5185793 4.6184055 4.6325681 4.6325681 4.7077881 4.7077881 4.9196705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 272 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 272 128 allocate hpanel 0.3 MB dimensions 272 128 allocate spanelus 0.3 MB dimensions 272 128 allocate slen 0.3 MB dimensions 272 128 allocate x2 0.3 MB dimensions 272 128 allocate legendre 3.5 MB dimensions 272 13 128 allocate al,bl (row) 0.1 MB dimensions 272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 272 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 272 1 allocate phsc 0.0 MB dimensions 272 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2012.36 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1341.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.27778 0.27778 -0.27778 6 MATRIX SIZE 272 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3849827 -0.4747273 -0.3449929 -0.3449929 0.0828524 0.6478912 0.7335172 0.7335172 0.9656102 1.0242321 1.0242321 1.0797734 1.0806652 1.0845027 1.0845027 1.3020564 1.3379787 1.3379787 1.4383742 1.6551426 1.6551426 2.1569063 2.3696368 2.4895070 2.4895070 2.9290333 3.0790487 3.0790487 3.2332349 3.2332349 3.3439289 3.4169712 3.4169712 3.9415614 3.9661735 4.0332143 4.0332143 4.1084551 4.2521571 4.2521571 4.4203327 4.4780559 4.4780559 4.6273743 4.7493236 4.7493236 4.7674354 4.7674354 4.9613942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 7 MATRIX SIZE 263 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3831774 -0.5016382 -0.3471681 -0.3471681 0.1124182 0.6154380 0.7197904 0.7197904 0.9767089 1.0175858 1.0175858 1.0735369 1.0735369 1.0754265 1.0811594 1.3214652 1.3878677 1.3878677 1.5061792 1.7341895 1.7341895 2.1709331 2.3724099 2.3724099 2.3757318 2.8107508 3.0091323 3.0091323 3.2632442 3.2632442 3.3529791 3.4225929 3.4225929 3.7823541 3.9250324 3.9496058 3.9496058 4.1457731 4.2054028 4.2054028 4.4449290 4.4449290 4.4833172 4.6352070 4.8467642 4.8467642 4.8515988 4.8515988 4.9395276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.38889 -0.38889 8 MATRIX SIZE 266 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3816982 -0.5218318 -0.3489262 -0.3489262 0.1350841 0.5896965 0.7089120 0.7089120 0.9886583 1.0128741 1.0128741 1.0663513 1.0663513 1.0729014 1.0815228 1.3359062 1.4323480 1.4323480 1.5661286 1.8091666 1.8091666 2.1244947 2.2675874 2.2675874 2.4640919 2.7170733 2.9475931 2.9475931 3.2905908 3.2905908 3.3247838 3.4365376 3.4365376 3.6567134 3.8758818 3.8758818 3.9115668 4.1025929 4.1588968 4.1588968 4.4199584 4.4199584 4.6166777 4.6413183 4.8911256 4.8911256 4.9176437 4.9211392 4.9211392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.44444 -0.44444 9 MATRIX SIZE 266 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3807290 -0.5343201 -0.3500667 -0.3500667 0.1494145 0.5730706 0.7019666 0.7019666 0.9978146 1.0100973 1.0100973 1.0623861 1.0623861 1.0717140 1.0817318 1.3452789 1.4640760 1.4640760 1.6079551 1.8719586 1.8719586 2.0872482 2.1853769 2.1853769 2.5317131 2.6790013 2.9054463 2.9054463 3.2528430 3.3102616 3.3102616 3.4510749 3.4510749 3.6096723 3.8241838 3.8241838 3.9030858 4.0592084 4.1260811 4.1260811 4.4046282 4.4046282 4.6444352 4.7215276 4.9005324 4.9005324 4.9048044 4.9735584 4.9735584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 10 MATRIX SIZE 267 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.3803917 -0.5385440 -0.3504615 -0.3504615 0.1543322 0.5673062 0.6995825 0.6995825 1.0012292 1.0091774 1.0091774 1.0611184 1.0611184 1.0713351 1.0818045 1.3485938 1.4757353 1.4757353 1.6229889 1.9003927 1.9003927 2.0743772 2.1501243 2.1501243 2.5415260 2.6892720 2.8904094 2.8904094 3.2103507 3.3175100 3.3175100 3.4574070 3.4574070 3.6021219 3.8051886 3.8051886 3.9001904 4.0419692 4.1143132 4.1143132 4.3994740 4.3994740 4.6454699 4.7591925 4.9008704 4.9020832 4.9020832 4.9926067 4.9926067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 284 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 284 1 allocate phsc 0.0 MB dimensions 284 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 763.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1527.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.11111 0.00000 0.00000 11 MATRIX SIZE 284 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3909585 -0.3481277 -0.3388598 -0.3388598 -0.0491558 0.7669442 0.7867707 0.7867707 0.9614829 1.0708470 1.0708470 1.0764082 1.1381642 1.1481115 1.1481115 1.1643316 1.2010848 1.2189414 1.2189414 1.3656693 1.4081950 1.8988942 2.8803220 2.8803220 2.9429909 3.0390390 3.1269134 3.1269134 3.3021782 3.3123853 3.4132120 3.5367922 3.5428668 3.5428668 4.0231868 4.0231868 4.0447370 4.1504025 4.1868920 4.5757114 4.5757114 4.5767231 4.6220277 4.6371421 4.6371421 4.6977176 4.7827689 4.8419237 4.8419237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 278 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 278 128 allocate hpanel 0.3 MB dimensions 278 128 allocate spanelus 0.3 MB dimensions 278 128 allocate slen 0.3 MB dimensions 278 128 allocate x2 0.3 MB dimensions 278 128 allocate legendre 3.5 MB dimensions 278 13 128 allocate al,bl (row) 0.1 MB dimensions 278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 278 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 278 1 allocate phsc 0.0 MB dimensions 278 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2148.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1432.33 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.05556 -0.05556 12 MATRIX SIZE 278 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3902236 -0.3678593 -0.3410198 -0.3395015 -0.0280101 0.7454930 0.7823023 0.7846305 0.9582502 1.0597421 1.0606227 1.0756947 1.1216671 1.1418117 1.1475679 1.1705153 1.2137211 1.2347246 1.2516526 1.3928199 1.4605944 1.9288175 2.7566132 2.8020266 2.9186377 3.0235000 3.1643509 3.1755485 3.2598349 3.2646379 3.4021356 3.5214762 3.5470448 3.5867922 4.0147619 4.0503251 4.0918445 4.1901702 4.2273357 4.5414018 4.5451112 4.5748333 4.5787297 4.5986261 4.6225800 4.7193124 4.7681761 4.7908156 4.8072139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 274 1 allocate phsc 0.0 MB dimensions 274 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1371.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.22222 0.11111 -0.11111 13 MATRIX SIZE 274 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3889470 -0.3983930 -0.3436181 -0.3402653 0.0035009 0.7182398 0.7697715 0.7771893 0.9551135 1.0469572 1.0480564 1.0758711 1.1036328 1.1202381 1.1331650 1.1964220 1.2517077 1.2635103 1.2945693 1.4485385 1.5258096 1.9830190 2.6146318 2.7037128 2.8425713 3.0301539 3.1507415 3.1774113 3.2191376 3.2450092 3.3487050 3.4679721 3.5541751 3.7170973 3.9917595 4.0846073 4.1382045 4.2634845 4.2667870 4.4422694 4.5118350 4.5131683 4.5584502 4.5695461 4.6142062 4.6575939 4.6875728 4.7624799 4.8649256 4.9755668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.27778 0.16667 -0.16667 14 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3872773 -0.4320585 -0.3463318 -0.3418938 0.0383521 0.6876653 0.7533102 0.7654980 0.9553909 1.0357857 1.0367202 1.0759857 1.0908003 1.0999533 1.1136894 1.2282956 1.2963463 1.3051756 1.3470227 1.5184651 1.5974582 2.0576360 2.4831838 2.5924005 2.7287755 3.0457376 3.0716667 3.1567304 3.1662167 3.2556604 3.3237545 3.4098269 3.5545508 3.8891662 3.9616433 4.0694790 4.1309709 4.2456726 4.2989713 4.3216383 4.4497605 4.5175707 4.5409253 4.5449770 4.6102830 4.6306131 4.7011578 4.7465372 4.9361123 4.9531648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 836.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.22222 -0.22222 15 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3854116 -0.4643092 -0.3488329 -0.3442286 0.0718890 0.6563704 0.7366344 0.7511925 0.9608498 1.0267661 1.0273257 1.0755391 1.0822304 1.0842526 1.0969763 1.2616637 1.3364511 1.3529550 1.4121548 1.5961611 1.6713390 2.1407879 2.3754931 2.4773840 2.6048838 2.9485096 3.0655205 3.1118174 3.1161225 3.2749695 3.3328740 3.3734528 3.5511189 3.9276118 3.9979275 4.0376595 4.0703973 4.0753777 4.2850024 4.3161316 4.4059656 4.4680665 4.4826129 4.6174212 4.6524198 4.6763330 4.7751399 4.8016108 4.9117284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.010 87.33 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.27778 -0.27778 16 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3835736 -0.4923341 -0.3508259 -0.3469702 0.1012187 0.6270823 0.7223600 0.7362215 0.9710082 1.0197678 1.0200347 1.0728781 1.0731812 1.0768885 1.0863358 1.2925678 1.3730786 1.4012446 1.4838136 1.6779082 1.7436077 2.1781897 2.3397353 2.3669120 2.4872751 2.8376527 2.9975405 3.0489173 3.1479667 3.2963021 3.3476342 3.3640374 3.5387430 3.8355729 3.8925074 3.9416649 4.0019150 4.1628511 4.2473876 4.2813810 4.3810487 4.4460314 4.4585463 4.6520713 4.7152594 4.7432271 4.8657441 4.9014664 4.9248020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.33333 -0.33333 17 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3819873 -0.5143216 -0.3520818 -0.3497739 0.1244850 0.6024449 0.7120578 0.7224256 0.9833790 1.0146031 1.0147220 1.0655156 1.0681205 1.0735923 1.0824720 1.3182916 1.4067942 1.4437188 1.5530319 1.7601246 1.8102429 2.1307284 2.2684703 2.3378634 2.4539331 2.7422183 2.9348553 2.9820811 3.1914006 3.3183506 3.3466341 3.3698514 3.5084370 3.6797726 3.8614487 3.8973407 3.9319195 4.1446235 4.1976261 4.2442842 4.3642128 4.4151548 4.5634059 4.6566978 4.7669606 4.7950383 4.9312743 4.9566517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.38889 -0.38889 18 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3808489 -0.5290956 -0.3524607 -0.3522979 0.1403990 0.5848128 0.7065443 0.7113278 0.9944065 1.0111576 1.0112458 1.0612764 1.0636199 1.0718732 1.0815308 1.3371973 1.4344098 1.4727568 1.6091529 1.8365003 1.8660941 2.0789588 2.1915432 2.2520935 2.5266301 2.6876392 2.8936746 2.9257768 3.2253299 3.3078548 3.3274500 3.3895077 3.4751402 3.5887796 3.8413236 3.8740178 3.8848067 4.0978661 4.1542097 4.2165007 4.3529357 4.3926630 4.6590298 4.6594701 4.7863028 4.8531259 4.9612807 4.9903716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.44444 -0.44444 19 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3803010 -0.5359491 -0.3542407 -0.3519224 0.1480266 0.5760358 0.7040199 0.7061225 1.0008486 1.0090191 1.0096831 1.0597288 1.0612916 1.0712012 1.0812975 1.3473076 1.4521559 1.4812645 1.6393534 1.8896678 1.8980207 2.0484077 2.1549054 2.1902386 2.5509843 2.6929894 2.8812774 2.8907324 3.2067308 3.3074360 3.3125676 3.4233180 3.4431562 3.5597734 3.8326434 3.8390455 3.8897000 4.0664713 4.1331543 4.2029666 4.3507688 4.3801651 4.6606220 4.6834577 4.8188162 4.8837157 4.9576546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.50000 -0.50000 20 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3804129 -0.5345733 -0.3553734 -0.3505292 0.1468353 0.5771682 0.7011591 0.7106786 0.9998667 1.0092429 1.0098775 1.0606675 1.0612705 1.0713879 1.0811520 1.3470735 1.4575271 1.4665845 1.6336970 1.8786492 1.8915520 2.0542591 2.1833858 2.1845826 2.5481402 2.6879029 2.8834562 2.8981176 3.2184419 3.2808714 3.3357019 3.4055797 3.4572613 3.5760545 3.8142420 3.8535997 3.8936301 4.0720768 4.1403432 4.2044554 4.3581124 4.3773894 4.6610005 4.6694081 4.8154740 4.8941392 4.9233129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 641.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.55556 -0.55556 21 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3811703 -0.5250373 -0.3555563 -0.3484405 0.1368402 0.5882101 0.7029941 0.7197111 0.9917946 1.0118536 1.0119191 1.0635770 1.0642241 1.0723408 1.0810355 1.3375081 1.4325405 1.4484595 1.5938457 1.8165289 1.8495308 2.0920135 2.2295704 2.2683858 2.5037366 2.6982028 2.9051676 2.9418337 3.2400313 3.2525111 3.3491069 3.4101480 3.4800603 3.6260042 3.8236926 3.8833546 3.9030006 4.1087241 4.1750219 4.2201594 4.3742510 4.3848851 4.6174778 4.6600292 4.7743796 4.8651385 4.8837743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.61111 -0.61111 22 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3824778 -0.5077911 -0.3547536 -0.3458953 0.1186164 0.6081318 0.7093682 0.7323150 0.9799926 1.0158850 1.0160168 1.0683261 1.0707910 1.0745970 1.0813518 1.3213850 1.3866488 1.4246725 1.5316149 1.7397654 1.7872586 2.1470972 2.2970386 2.3782974 2.4246789 2.7708528 2.9515209 3.0057424 3.1958841 3.2448167 3.3346517 3.4634545 3.4888092 3.7321543 3.8589437 3.9275330 3.9366646 4.1563569 4.2237102 4.2469583 4.3991364 4.4025962 4.5147675 4.6584178 4.7128746 4.8202626 4.8376412 4.9876599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 865.12 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.66667 -0.66667 23 MATRIX SIZE 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3841723 -0.4837055 -0.3530360 -0.3431923 0.0931944 0.6351293 0.7197110 0.7471274 0.9680355 1.0217650 1.0218432 1.0742239 1.0783809 1.0810555 1.0839339 1.3007892 1.3360815 1.3894966 1.4596227 1.6597994 1.7154507 2.1775100 2.3188274 2.4463512 2.5013575 2.8757348 3.0146531 3.0776215 3.1521744 3.2274955 3.3136791 3.4887653 3.4903453 3.9020759 3.9031300 3.9875090 3.9959207 4.1588605 4.2566730 4.2768565 4.4183161 4.4302196 4.4574952 4.6338908 4.6543378 4.7497147 4.8026411 4.9004942 4.9113261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 827.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.72222 -0.72222 24 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3860451 -0.4541706 -0.3505684 -0.3406540 0.0620660 0.6668746 0.7330161 0.7623198 0.9592735 1.0292734 1.0299182 1.0768037 1.0848773 1.0941859 1.0948567 1.2769391 1.2860027 1.3474765 1.3877560 1.5812656 1.6396123 2.1140774 2.3928660 2.5467397 2.6309647 2.9893547 3.0815734 3.1154217 3.1406952 3.2276565 3.2931660 3.4934980 3.4976749 3.9436515 4.0029322 4.0551383 4.0796378 4.1120318 4.2952240 4.2964059 4.4517235 4.4679014 4.5002450 4.5604742 4.6300642 4.6728749 4.7609606 4.7913267 4.8666454 4.9963851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.77778 -0.77778 25 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3878692 -0.4213282 -0.3475838 -0.3385935 0.0274448 0.7005882 0.7478458 0.7756585 0.9555430 1.0386924 1.0401350 1.0771856 1.0946705 1.1114808 1.1118772 1.2397325 1.2521793 1.2996863 1.3253517 1.5075428 1.5639129 2.0312535 2.5109498 2.6551597 2.7608668 3.0659004 3.0782053 3.1649246 3.1920884 3.2508209 3.2838646 3.5025344 3.5113458 3.8318170 3.9783865 4.0952499 4.1239107 4.2900512 4.2987911 4.3192583 4.4690833 4.5162100 4.5260741 4.5786668 4.5896809 4.6504037 4.7088847 4.7298895 4.8854636 4.9169732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 274 1 allocate phsc 0.0 MB dimensions 274 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 914.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.83333 -0.83333 26 MATRIX SIZE 274 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3894271 -0.3885741 -0.3443090 -0.3372711 -0.0072058 0.7330244 0.7624178 0.7846974 0.9565275 1.0500056 1.0522619 1.0773175 1.1089539 1.1266324 1.1358572 1.1995421 1.2314820 1.2493312 1.2768347 1.4428498 1.4921510 1.9627112 2.6457317 2.7554944 2.8825972 3.0283113 3.1127015 3.2234034 3.2341022 3.2663881 3.3290355 3.5159474 3.5349275 3.6638572 4.0068182 4.0733075 4.1254547 4.2354546 4.2636316 4.4826208 4.5042801 4.5647438 4.5680099 4.5749785 4.6087863 4.6981709 4.7032453 4.7585396 4.8279727 4.9294820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 282 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 282 128 allocate hpanel 0.3 MB dimensions 282 128 allocate spanelus 0.3 MB dimensions 282 128 allocate slen 0.3 MB dimensions 282 128 allocate x2 0.3 MB dimensions 282 128 allocate legendre 3.6 MB dimensions 282 13 128 allocate al,bl (row) 0.1 MB dimensions 282 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 282 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 282 1 allocate phsc 0.0 MB dimensions 282 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 747.53 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1495.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.88889 -0.88889 27 MATRIX SIZE 282 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3905358 -0.3614954 -0.3407675 -0.3368585 -0.0363989 0.7603883 0.7748101 0.7872978 0.9598450 1.0623677 1.0645470 1.0779194 1.1254923 1.1364072 1.1649387 1.1681013 1.2020575 1.2253779 1.2377371 1.3954113 1.4287705 1.9162470 2.7834685 2.8401814 2.9734495 3.0020647 3.1167956 3.1835359 3.2907432 3.2932065 3.4013798 3.5261827 3.5473640 3.5496822 4.0267932 4.0274362 4.0865701 4.1726165 4.2134168 4.5415200 4.5820018 4.5836924 4.5978275 4.6028923 4.6215176 4.7396122 4.7514663 4.8036202 4.8053618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 279 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 279 128 allocate hpanel 0.3 MB dimensions 279 128 allocate spanelus 0.3 MB dimensions 279 128 allocate slen 0.3 MB dimensions 279 128 allocate x2 0.3 MB dimensions 279 128 allocate legendre 3.5 MB dimensions 279 13 128 allocate al,bl (row) 0.1 MB dimensions 279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 279 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 279 1 allocate phsc 0.0 MB dimensions 279 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2171.76 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1447.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.22222 0.00000 0.00000 28 MATRIX SIZE 279 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3897109 -0.3743726 -0.3441906 -0.3441906 -0.0162318 0.7242313 0.7890147 0.7890147 0.9547114 1.0570406 1.0570406 1.0691094 1.1253432 1.1292200 1.1534478 1.1534478 1.2281863 1.2650213 1.2650213 1.3834645 1.5095211 1.9489081 2.7433321 2.7433321 2.8360024 3.0517637 3.1820184 3.1966371 3.1966371 3.2113560 3.4190333 3.5380574 3.5380574 3.6475419 4.0432773 4.0432773 4.0625916 4.2331184 4.2362625 4.4939556 4.5316947 4.5316947 4.5458902 4.6156674 4.6156674 4.6893730 4.8222672 4.8233973 4.8233973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 272 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 272 128 allocate hpanel 0.3 MB dimensions 272 128 allocate spanelus 0.3 MB dimensions 272 128 allocate slen 0.3 MB dimensions 272 128 allocate x2 0.3 MB dimensions 272 128 allocate legendre 3.5 MB dimensions 272 13 128 allocate al,bl (row) 0.1 MB dimensions 272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 272 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 272 1 allocate phsc 0.0 MB dimensions 272 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2012.36 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1341.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.27778 0.05556 -0.05556 29 MATRIX SIZE 272 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3886464 -0.3958911 -0.3477241 -0.3461300 0.0061597 0.7017911 0.7852481 0.7878232 0.9502834 1.0481156 1.0489987 1.0670294 1.1097375 1.1124848 1.1483429 1.1653683 1.2584339 1.2952836 1.2992513 1.4140541 1.5694927 1.9931798 2.6280873 2.6649642 2.8161621 3.0236417 3.0947166 3.1633516 3.2118640 3.2157747 3.3902020 3.5172276 3.5872160 3.7267504 4.0077155 4.0482160 4.1026756 4.2587341 4.3114274 4.3961553 4.4961221 4.5013180 4.5284808 4.5652119 4.6076985 4.6540020 4.7768649 4.8178135 4.9005183 4.9579010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 585.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.11111 -0.11111 30 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3871538 -0.4246174 -0.3511887 -0.3474611 0.0333355 0.6805230 0.7724687 0.7812604 0.9484822 1.0381178 1.0397121 1.0668684 1.0932849 1.0971474 1.1325573 1.1861214 1.3116089 1.3336224 1.3359590 1.4712993 1.6342397 2.0591640 2.4944263 2.5693211 2.7894595 2.9711465 3.0149758 3.1349854 3.1900389 3.2058679 3.3453465 3.4793758 3.6729656 3.8288572 3.9523473 4.0157835 4.1399255 4.2820223 4.3157312 4.3600093 4.3897829 4.4664562 4.4933367 4.5783109 4.6150713 4.6435639 4.7245094 4.8120268 4.8858684 4.9971770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.16667 -0.16667 31 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3854089 -0.4542891 -0.3541755 -0.3497300 0.0607284 0.6610244 0.7552406 0.7702879 0.9518291 1.0293993 1.0311639 1.0667424 1.0795473 1.0860194 1.1145833 1.2115822 1.3666146 1.3789659 1.3830652 1.5426611 1.6993571 2.1387253 2.3760062 2.4652989 2.7080838 2.9245153 2.9638874 3.1131957 3.1229316 3.1857205 3.3392895 3.4509158 3.6962328 3.8907650 3.9457399 3.9893675 4.1178366 4.1272816 4.2678487 4.3385422 4.4005802 4.4551924 4.5080671 4.5377273 4.6505234 4.7031637 4.7380790 4.8430398 4.8573052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.22222 -0.22222 32 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3836197 -0.4813449 -0.3563398 -0.3530189 0.0854264 0.6430054 0.7389024 0.7565314 0.9607773 1.0223921 1.0240786 1.0661539 1.0690546 1.0788605 1.0996931 1.2400090 1.3955039 1.4252900 1.4594353 1.6224447 1.7609842 2.1864053 2.3160354 2.3630900 2.6043156 2.8393408 2.9461082 3.0664666 3.0841005 3.1857588 3.3515521 3.4347212 3.6524495 3.8317686 3.8675171 3.9697688 4.0722034 4.1222450 4.2380022 4.3347308 4.3779369 4.4306650 4.4802757 4.5807029 4.6844274 4.7274077 4.8085597 4.8812967 4.9578016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.27778 -0.27778 33 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3820030 -0.5035703 -0.3574380 -0.3569623 0.1057797 0.6262777 0.7274981 0.7418765 0.9734618 1.0170047 1.0185637 1.0619357 1.0647405 1.0744198 1.0896157 1.2703109 1.4150088 1.4655048 1.5390923 1.7068635 1.8159030 2.1299894 2.2720080 2.3614259 2.5225717 2.7609468 2.8965127 3.0002635 3.1090665 3.2115407 3.3609832 3.4183922 3.5688422 3.6994747 3.7854666 3.9667524 4.0047353 4.1565280 4.2212689 4.3239397 4.3523763 4.4104930 4.5073858 4.6483821 4.6811146 4.7447331 4.8954555 4.9425789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.33333 -0.33333 34 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3807580 -0.5195404 -0.3610451 -0.3573492 0.1209087 0.6116909 0.7227608 0.7281150 0.9865802 1.0132030 1.0143662 1.0576776 1.0626158 1.0719043 1.0839297 1.3015082 1.4234017 1.4917699 1.6118442 1.7903657 1.8621555 2.0603054 2.2021728 2.3359466 2.5406634 2.7092226 2.8555783 2.9357099 3.1571401 3.2495255 3.3415882 3.3924584 3.4830926 3.5698191 3.7589998 3.9427048 3.9961479 4.1283247 4.2126301 4.2743302 4.3315067 4.3924419 4.5815464 4.6818239 4.7083323 4.7898359 4.9303415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 836.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.38889 -0.38889 35 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3800397 -0.5283791 -0.3647278 -0.3560832 0.1302698 0.6010365 0.7167515 0.7244863 0.9968730 1.0107491 1.0110267 1.0559452 1.0608270 1.0707835 1.0811483 1.3304309 1.4218082 1.4972912 1.6616246 1.8598391 1.8952619 2.0103544 2.1684408 2.2656082 2.5753573 2.7063881 2.8465858 2.8853837 3.1848844 3.2776948 3.3091222 3.3723256 3.4069531 3.5270684 3.7483770 3.8989947 4.0297231 4.0968846 4.1971043 4.2489173 4.3178557 4.3784126 4.5790487 4.6930306 4.7824401 4.8440616 4.9022316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 271 1 allocate phsc 0.0 MB dimensions 271 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 884.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.44444 -0.44444 36 MATRIX SIZE 271 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3799383 -0.5296595 -0.3675202 -0.3537810 0.1333735 0.5961782 0.7088825 0.7315536 1.0017698 1.0074214 1.0105205 1.0566385 1.0603099 1.0706423 1.0797762 1.3472768 1.4197655 1.4800056 1.6674910 1.8909213 1.8938222 2.0032776 2.1916522 2.2237317 2.5757826 2.7117586 2.8573489 2.8661372 3.1773571 3.2521861 3.3380336 3.3577692 3.4041098 3.5416392 3.7387094 3.8866175 4.0403274 4.0839356 4.1857233 4.2674918 4.3126383 4.3701454 4.5530378 4.7002090 4.8051280 4.8518056 4.8811362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.50000 -0.50000 37 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3804665 -0.5233664 -0.3690294 -0.3507015 0.1297318 0.5984154 0.7052105 0.7425356 0.9952594 1.0099842 1.0117798 1.0598215 1.0615969 1.0716454 1.0792767 1.3422097 1.4262632 1.4442712 1.6270931 1.8466450 1.8761577 2.0381788 2.2336907 2.2713291 2.5529975 2.6994804 2.8555067 2.9082516 3.1664993 3.2004725 3.3419484 3.4217962 3.4611956 3.5944393 3.7293602 3.9065672 4.0137167 4.1053342 4.2039721 4.3101514 4.3162399 4.3680494 4.5150271 4.7082420 4.7616925 4.7817793 4.8898089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.55556 -0.55556 38 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3815580 -0.5099014 -0.3689881 -0.3472011 0.1190151 0.6082170 0.7060568 0.7558025 0.9834373 1.0142713 1.0148015 1.0646679 1.0656612 1.0739675 1.0795704 1.3247420 1.3977989 1.4287825 1.5612133 1.7741515 1.8326457 2.0941704 2.2736651 2.3829966 2.4887247 2.7361815 2.8775991 2.9744519 3.1331009 3.1478135 3.3443666 3.5100375 3.5332139 3.6930223 3.7404272 3.9456546 3.9898057 4.1428776 4.2340637 4.3288931 4.3571568 4.3689695 4.4617995 4.6343823 4.7169193 4.7496712 4.8536152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.61111 -0.61111 39 MATRIX SIZE 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3830762 -0.4901211 -0.3672576 -0.3436956 0.1013188 0.6251842 0.7113830 0.7694608 0.9707641 1.0192924 1.0196240 1.0687493 1.0740331 1.0783844 1.0818943 1.3048564 1.3476903 1.4149434 1.4878845 1.6940818 1.7729790 2.1628202 2.2748140 2.4691312 2.5105739 2.8162590 2.9144104 3.0537910 3.1033317 3.1040716 3.3297184 3.5341286 3.6291869 3.7875962 3.8458978 3.9923586 3.9923818 4.1760283 4.2545109 4.3304270 4.3496980 4.3708104 4.4323419 4.5530661 4.7233565 4.7397148 4.7679918 4.9540019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 836.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.66667 -0.66667 40 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3848336 -0.4654353 -0.3638107 -0.3406131 0.0774374 0.6481633 0.7207572 0.7813491 0.9605513 1.0253110 1.0262197 1.0716192 1.0831009 1.0870243 1.0891924 1.2862876 1.2990190 1.3819258 1.4182488 1.6160006 1.7042652 2.1658684 2.2898768 2.5332085 2.6463264 2.9130260 2.9450148 3.0848510 3.0937924 3.1369588 3.3076597 3.5394449 3.6740773 3.8610436 4.0146064 4.0373332 4.0442284 4.0866881 4.2734681 4.3367046 4.3555843 4.3910184 4.3999701 4.5868369 4.6622643 4.7301913 4.7532916 4.8481579 4.9190059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.72222 -0.72222 41 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3866162 -0.4380016 -0.3586884 -0.3383430 0.0491291 0.6753968 0.7333186 0.7891019 0.9549586 1.0324845 1.0344479 1.0730694 1.0927969 1.0987089 1.1021711 1.2552824 1.2712570 1.3327620 1.3596667 1.5447850 1.6317374 2.0870656 2.3958194 2.6165608 2.7840287 2.9418534 2.9973801 3.1116387 3.1324879 3.2062265 3.2858707 3.5381763 3.6759236 3.8875734 3.9391800 4.0642570 4.0801210 4.2545725 4.3174702 4.3346559 4.3606973 4.4013542 4.4385058 4.5879129 4.6441659 4.7235278 4.7481552 4.7902962 4.7912403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 274 1 allocate phsc 0.0 MB dimensions 274 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 685.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1371.39 Mflops Seclr4(Backtransform (CPU)) : 0.010 93.84 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.77778 -0.77778 42 MATRIX SIZE 274 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3882101 -0.4110081 -0.3519834 -0.3371781 0.0193995 0.7046565 0.7477713 0.7905597 0.9542020 1.0408816 1.0436882 1.0746192 1.1037484 1.1101695 1.1193096 1.2198153 1.2590814 1.2838391 1.3089498 1.4844686 1.5596991 2.0150907 2.5211091 2.6910810 2.9109997 2.9199400 3.0575632 3.1687685 3.2226589 3.2442696 3.2713564 3.5316765 3.6324119 3.7373331 4.0022064 4.0576650 4.1062679 4.3053621 4.3112301 4.4017493 4.4276503 4.4644554 4.5044045 4.5615045 4.6776138 4.6807303 4.7115943 4.7286920 4.8321478 4.9235093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 43 MATRIX SIZE 267 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3878106 -0.4044267 -0.3522336 -0.3522336 0.0169331 0.6864227 0.7935020 0.7935020 0.9435763 1.0465566 1.0465566 1.0590732 1.0977852 1.1091038 1.1563282 1.1563282 1.2683073 1.3316797 1.3316797 1.4101444 1.6221322 2.0266149 2.6111007 2.6111007 2.7045877 3.0267860 3.0720716 3.1003631 3.2059445 3.2059445 3.4401583 3.5381186 3.5381186 3.8180978 4.0379776 4.0515934 4.0515934 4.2329854 4.2840569 4.3875073 4.4839685 4.4839685 4.5058153 4.5884992 4.5884992 4.6374499 4.8513689 4.8563199 4.8563199 4.9109513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.05556 -0.05556 44 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3865367 -0.4235858 -0.3565992 -0.3555482 0.0323357 0.6755227 0.7908021 0.7934856 0.9385798 1.0400636 1.0412455 1.0565895 1.0840491 1.0986330 1.1503127 1.1632422 1.3035631 1.3696277 1.3701072 1.4425722 1.6775327 2.0821287 2.5024102 2.5382806 2.6750036 2.9674971 3.0453818 3.0570871 3.1815352 3.1828767 3.3980245 3.5318439 3.6326155 3.8941298 3.9643005 4.0121219 4.1044329 4.1840063 4.2532717 4.3983405 4.4404837 4.4618923 4.4750759 4.5876946 4.6152541 4.6350148 4.8064715 4.8444428 4.8800990 4.9296340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 599.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.11111 -0.11111 45 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3849745 -0.4473739 -0.3603125 -0.3584061 0.0492708 0.6692021 0.7788972 0.7879331 0.9387734 1.0321985 1.0349789 1.0567638 1.0720696 1.0882405 1.1348331 1.1776818 1.3595891 1.4066320 1.4133159 1.4999031 1.7314383 2.1543228 2.3777587 2.4511991 2.6568793 2.9302921 2.9704305 3.0424811 3.1252305 3.1333273 3.3654801 3.5209304 3.7832479 3.8683093 3.8767056 3.9960861 4.1167882 4.1491470 4.1893429 4.3399008 4.3893231 4.4264479 4.5306661 4.5577795 4.6568914 4.7392566 4.7927580 4.8101791 4.8995556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 46 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3833098 -0.4709233 -0.3629562 -0.3624356 0.0657284 0.6654438 0.7632559 0.7777871 0.9455561 1.0253398 1.0290289 1.0573794 1.0627510 1.0803246 1.1176209 1.1972939 1.4155080 1.4510831 1.4577344 1.5719952 1.7808353 2.2020119 2.3012636 2.3607999 2.6241513 2.8683948 2.9135158 3.0486203 3.0688157 3.0717821 3.3661253 3.5107822 3.7292011 3.7932027 3.8991111 4.0020187 4.0655182 4.1031653 4.1354680 4.3456534 4.3602417 4.4414840 4.5305358 4.5651804 4.6696568 4.7936824 4.8161718 4.8564490 4.9731729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.22222 -0.22222 47 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3817434 -0.4913481 -0.3677538 -0.3642401 0.0806516 0.6604953 0.7508850 0.7645805 0.9579377 1.0198124 1.0239215 1.0563060 1.0578371 1.0749197 1.1029234 1.2214182 1.4384323 1.4956945 1.5244219 1.6534946 1.8246470 2.1279756 2.2789349 2.3572086 2.5923535 2.7768063 2.8655446 2.9916502 3.0714154 3.0857731 3.3761806 3.4883560 3.6004589 3.7294321 3.7504173 4.0213784 4.0768811 4.0956281 4.1399047 4.3109143 4.3909179 4.4966345 4.5044214 4.5904950 4.6385054 4.8298157 4.8318695 4.9311730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.27778 -0.27778 48 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3804669 -0.5069013 -0.3737690 -0.3640247 0.0935170 0.6512703 0.7470197 0.7501099 0.9729684 1.0156884 1.0195827 1.0524592 1.0579196 1.0715853 1.0921139 1.2503847 1.4397887 1.5193283 1.6030083 1.7384283 1.8644593 2.0414061 2.2174485 2.3894616 2.5904267 2.7234253 2.8087449 2.9211925 3.1178223 3.1306958 3.3731130 3.4402374 3.4814981 3.5969679 3.6982679 4.0079058 4.0136178 4.1353545 4.1655560 4.2830401 4.4046832 4.5116388 4.5440577 4.6230849 4.6429599 4.8403801 4.8579760 4.9676469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 49 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3796384 -0.5165493 -0.3796241 -0.3623298 0.1039136 0.6389736 0.7360961 0.7516429 0.9870270 1.0130244 1.0153377 1.0508916 1.0579211 1.0699084 1.0848823 1.2846026 1.4253432 1.5223077 1.6651379 1.8162159 1.9012882 1.9749862 2.1894384 2.3430030 2.6092745 2.7320757 2.7835187 2.8604633 3.1601735 3.1853161 3.3407714 3.3757265 3.3812475 3.5275097 3.6903354 3.9650097 4.0044250 4.1102826 4.2224541 4.2627921 4.3625973 4.4994857 4.5565242 4.6722743 4.7342845 4.8239324 4.8606885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.38889 -0.38889 50 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3793614 -0.5197981 -0.3844249 -0.3593368 0.1112401 0.6274422 0.7240224 0.7614545 0.9976307 1.0097888 1.0118741 1.0515360 1.0582915 1.0695039 1.0804653 1.3219519 1.4020795 1.5030773 1.6801834 1.8691706 1.9243156 1.9544865 2.2088699 2.2782231 2.6104466 2.7423038 2.8118314 2.8162692 3.1384741 3.2223899 3.3232976 3.3359973 3.3610820 3.5309655 3.6845130 3.9425080 4.0113605 4.0938133 4.2370418 4.2508829 4.3479365 4.4686604 4.5486676 4.7201140 4.7604597 4.8047317 4.8909604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.44444 -0.44444 51 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3796708 -0.5166340 -0.3873617 -0.3553749 0.1145858 0.6197947 0.7150283 0.7733258 1.0000549 1.0061192 1.0122728 1.0544688 1.0595455 1.0704710 1.0779626 1.3481194 1.3870486 1.4664160 1.6393588 1.8838646 1.9090021 1.9837905 2.2514993 2.2794107 2.6005259 2.7322657 2.7928820 2.8428284 3.0900155 3.1863110 3.3359444 3.3848201 3.4335881 3.5805935 3.6707221 3.9492361 4.0268070 4.0967203 4.1972207 4.2480913 4.3601235 4.4585799 4.5316671 4.6990957 4.7605038 4.7854337 4.9131997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 52 MATRIX SIZE 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3805275 -0.5075231 -0.3877655 -0.3508969 0.1128417 0.6179059 0.7099242 0.7847915 0.9886137 1.0113215 1.0142093 1.0595678 1.0619916 1.0729002 1.0769577 1.3360887 1.4037848 1.4201907 1.5747521 1.8471807 1.8649976 2.0349537 2.2711615 2.3862156 2.5647332 2.7207352 2.7897753 2.9049195 3.0423225 3.1308181 3.3575671 3.4702896 3.5517753 3.6548167 3.6799755 3.9771033 4.0457809 4.1165324 4.1527454 4.2554941 4.3287904 4.4719170 4.5089048 4.6212953 4.7309455 4.7922624 4.8960558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 271 1 allocate phsc 0.0 MB dimensions 271 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1990.25 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1326.83 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.55556 -0.55556 53 MATRIX SIZE 271 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3818246 -0.4934350 -0.3851341 -0.3464353 0.1050606 0.6227371 0.7092181 0.7937270 0.9757442 1.0162667 1.0176323 1.0653036 1.0667824 1.0771496 1.0780236 1.3170096 1.3714617 1.4112632 1.5112065 1.7630894 1.8229908 2.0993361 2.2836116 2.5133776 2.5214982 2.7647062 2.7996093 2.9776912 3.0161981 3.0872750 3.3498130 3.5474449 3.6616234 3.7051240 3.8176355 4.0136383 4.0500282 4.1193221 4.1561203 4.2757294 4.2859971 4.3683304 4.4800317 4.6094959 4.7253208 4.8010562 4.8279052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.61111 -0.61111 54 MATRIX SIZE 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3834014 -0.4758570 -0.3791844 -0.3425426 0.0909857 0.6344649 0.7130866 0.7982808 0.9646986 1.0212504 1.0224165 1.0680956 1.0757543 1.0828281 1.0830648 1.3015047 1.3252967 1.3898989 1.4609574 1.6781860 1.7660311 2.1790674 2.2381167 2.5352715 2.6514806 2.8090415 2.8407139 2.9956836 3.0674534 3.0783611 3.3289103 3.5678357 3.7357946 3.8331391 3.9858519 4.0208402 4.0466774 4.1065964 4.1685240 4.2430676 4.2818374 4.3120495 4.4399497 4.6372271 4.7116277 4.7614734 4.8121366 4.9107714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 790.20 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 55 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3850654 -0.4567087 -0.3700379 -0.3397204 0.0715504 0.6524899 0.7213371 0.7969925 0.9576208 1.0266417 1.0282360 1.0702588 1.0861063 1.0892793 1.0915772 1.2853804 1.2883872 1.3547357 1.4145676 1.6035108 1.7005530 2.1587488 2.2816925 2.5782236 2.7840167 2.8166308 2.9211198 3.0411394 3.0773745 3.1536322 3.3055130 3.5586734 3.8361723 3.8425047 3.9415669 4.0544935 4.0642366 4.1829555 4.2191520 4.2608734 4.3125775 4.3666976 4.3871237 4.6316324 4.6658078 4.7812301 4.7924036 4.7958149 4.9132211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1737.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.00000 0.00000 56 MATRIX SIZE 259 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3854979 -0.4315451 -0.3619010 -0.3619010 0.0341338 0.6768272 0.8004969 0.8004969 0.9290894 1.0404915 1.0404915 1.0483214 1.0731695 1.0935213 1.1584802 1.1584802 1.3146197 1.4109665 1.4109665 1.4425375 1.7212875 2.1266451 2.4927788 2.4927788 2.5427049 2.9360369 2.9881403 3.0975469 3.1475088 3.1475088 3.4731677 3.5527208 3.5527208 3.9962434 4.0016284 4.0325500 4.0325500 4.0578426 4.1993834 4.3897999 4.3897999 4.4652337 4.5721240 4.5927781 4.6473954 4.6473954 4.7494647 4.8115903 4.9349282 4.9349282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.05556 -0.05556 57 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3841594 -0.4466003 -0.3664804 -0.3663667 0.0380352 0.6841755 0.7988630 0.8015391 0.9243398 1.0351830 1.0375845 1.0470037 1.0631525 1.0860484 1.1526811 1.1628244 1.3509629 1.4513246 1.4531499 1.4753965 1.7617400 2.1896041 2.3790463 2.4303464 2.5177503 2.9235921 2.9505521 3.0693046 3.0939656 3.0983608 3.4253170 3.5606724 3.6732377 3.9096522 3.9195131 3.9914838 4.0682551 4.0902874 4.2123239 4.3012939 4.3334881 4.4273012 4.5596987 4.6419833 4.6884054 4.7373256 4.7467410 4.8198458 4.9619595 4.9719521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.11111 -0.11111 58 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3826803 -0.4640927 -0.3714221 -0.3698302 0.0439275 0.6947416 0.7884671 0.7968116 0.9271729 1.0284020 1.0336858 1.0485844 1.0551781 1.0793497 1.1378128 1.1724890 1.4044172 1.4875406 1.4959444 1.5318067 1.7977755 2.2255656 2.2942938 2.3579818 2.5178981 2.9144877 2.9449787 2.9937143 3.0268014 3.0409440 3.3978429 3.5666164 3.7687097 3.8026891 3.8531515 3.9179496 4.0462716 4.1428151 4.1595525 4.2829255 4.3241460 4.3922425 4.5243125 4.6735919 4.6880429 4.8114120 4.8724869 4.8855870 4.9500635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.16667 -0.16667 59 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3812387 -0.4803982 -0.3783515 -0.3715932 0.0518294 0.7026112 0.7771438 0.7872294 0.9376130 1.0226654 1.0295949 1.0497166 1.0502445 1.0741167 1.1208131 1.1871997 1.4532683 1.5268675 1.5316217 1.6044993 1.8320146 2.1244454 2.2889472 2.3562544 2.5388015 2.8465410 2.9033096 2.9424170 2.9771561 3.0508533 3.3979171 3.5607077 3.6305744 3.7097682 3.8063882 3.9068479 4.0373994 4.1259380 4.1946037 4.2528793 4.3533530 4.4135358 4.5135025 4.6488928 4.7223723 4.8226675 4.9383840 4.9496837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 613.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.22222 -0.22222 60 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3800095 -0.4933898 -0.3868349 -0.3715806 0.0615055 0.6993442 0.7742183 0.7753036 0.9534721 1.0182981 1.0255029 1.0467457 1.0518220 1.0704999 1.1057416 1.2076405 1.4662044 1.5529559 1.5867418 1.6852960 1.8701023 2.0247467 2.2376757 2.3976014 2.6009504 2.7450372 2.8305365 2.8745959 3.0150368 3.1067187 3.4010163 3.4992121 3.5086125 3.6484577 3.6676838 3.8648504 4.0704943 4.1252007 4.2271439 4.2497399 4.3797110 4.4888914 4.5198412 4.6408502 4.7447636 4.7796328 4.9521660 4.9714192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.27778 -0.27778 61 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3791446 -0.5019605 -0.3956543 -0.3697911 0.0723354 0.6848196 0.7594238 0.7841842 0.9710198 1.0152473 1.0211110 1.0458220 1.0531737 1.0684088 1.0939276 1.2353445 1.4495303 1.5541365 1.6473472 1.7645015 1.9145113 1.9470946 2.2170414 2.3858653 2.6503493 2.7132252 2.7796040 2.8085875 3.0748578 3.1561412 3.3839598 3.3910581 3.4193057 3.5447499 3.6648777 3.8463407 4.0204976 4.1208995 4.2037599 4.2956158 4.4169838 4.5166087 4.5778582 4.6924541 4.7392241 4.7529032 4.9571792 4.9952766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 620.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.33333 -0.33333 62 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3787512 -0.5057449 -0.4032385 -0.3664074 0.0833335 0.6666989 0.7445152 0.7965722 0.9864771 1.0135386 1.0154244 1.0467238 1.0545692 1.0677440 1.0854770 1.2714984 1.4193639 1.5338568 1.6704899 1.8299755 1.9087990 1.9654127 2.2361035 2.3246436 2.6413165 2.7304135 2.7542788 2.8038674 3.1218549 3.1470247 3.3298701 3.3313266 3.3942191 3.5321255 3.6642048 3.8434762 3.9925748 4.1020167 4.1868728 4.2758840 4.4200262 4.5353845 4.6540114 4.6915774 4.7575090 4.7875507 4.9696765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.38889 -0.38889 63 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3788783 -0.5050179 -0.4079744 -0.3617897 0.0931815 0.6498465 0.7309962 0.8075669 0.9980134 1.0071934 1.0131602 1.0494212 1.0563754 1.0686319 1.0798123 1.3143759 1.3869303 1.4971349 1.6366245 1.8696108 1.9313525 1.9878730 2.2659950 2.2964198 2.6366702 2.7162360 2.7602894 2.8030542 3.0390624 3.1950704 3.2872204 3.3408688 3.4523217 3.5851117 3.6534496 3.8533517 3.9910787 4.0945449 4.1786296 4.2229174 4.3822117 4.5899133 4.6409675 4.6699416 4.8027878 4.8167823 4.9845085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 620.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.44444 -0.44444 64 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3795099 -0.5006183 -0.4084044 -0.3564531 0.1002838 0.6367126 0.7201566 0.8144527 0.9958607 1.0063822 1.0140429 1.0537963 1.0589618 1.0710399 1.0763984 1.3513978 1.3649665 1.4518999 1.5787307 1.8784818 1.9449426 1.9806663 2.2625874 2.3900928 2.6340665 2.6963235 2.7388714 2.8262446 2.9768496 3.1481639 3.3668777 3.3729233 3.5460008 3.6338744 3.6935625 3.8747194 4.0091765 4.0972705 4.1631614 4.1821022 4.3378872 4.5593866 4.6318237 4.6405325 4.7817515 4.8646022 4.9797650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 855.50 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.50000 -0.50000 65 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3805673 -0.4937102 -0.4035256 -0.3510241 0.1029658 0.6289702 0.7130700 0.8155422 0.9836050 1.0122767 1.0160119 1.0598034 1.0622839 1.0748798 1.0753444 1.3345796 1.3916756 1.4051057 1.5253161 1.8579157 1.8597201 2.0367743 2.2854120 2.5037612 2.6007063 2.6930321 2.7204925 2.9043371 2.9458332 3.0986910 3.3711661 3.4800440 3.6115757 3.6988862 3.8254218 3.9111581 4.0324687 4.0633368 4.1525010 4.2031436 4.2942482 4.4158890 4.5935794 4.6266349 4.8017874 4.8690427 4.9354443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 271 1 allocate phsc 0.0 MB dimensions 271 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1990.25 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1326.83 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.55556 -0.55556 66 MATRIX SIZE 271 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3819197 -0.4853023 -0.3933189 -0.3461770 0.0999410 0.6279616 0.7105437 0.8100822 0.9725953 1.0170164 1.0188747 1.0654076 1.0672383 1.0774213 1.0792976 1.3174700 1.3617050 1.3989504 1.4897326 1.7626400 1.8198957 2.1023663 2.2797137 2.5530138 2.6130007 2.7133477 2.7724907 2.9380255 3.0016007 3.0705649 3.3521619 3.5892216 3.6057090 3.8490669 3.9378063 3.9997541 4.0010516 4.0468352 4.1725211 4.2470299 4.2514391 4.2684688 4.5261854 4.6289082 4.7853401 4.8162261 4.8880045 4.9728139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1737.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.00000 0.00000 67 MATRIX SIZE 259 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3830596 -0.4528469 -0.3719595 -0.3719595 0.0285993 0.7050530 0.8094350 0.8094350 0.9130704 1.0382127 1.0382640 1.0382640 1.0545933 1.0807378 1.1606691 1.1606691 1.3643297 1.4773113 1.4957253 1.4957253 1.7868182 2.2441361 2.3597425 2.3969254 2.3969254 2.8845120 2.9378714 3.0378229 3.0378229 3.1253676 3.5139534 3.5809137 3.5809137 3.8353809 3.9631005 4.0021264 4.0021264 4.1149328 4.1769762 4.2756083 4.2756083 4.4278791 4.5515078 4.6902484 4.7240586 4.7648684 4.7648684 4.7687259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.05556 -0.05556 68 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3818058 -0.4632727 -0.3772914 -0.3761476 0.0230219 0.7286607 0.8085714 0.8110199 0.9095474 1.0308380 1.0370540 1.0411593 1.0477198 1.0755601 1.1553019 1.1636655 1.4002352 1.5089349 1.5336820 1.5368783 1.8076107 2.2343680 2.3103579 2.3502962 2.4024128 2.8540050 2.9400420 2.9699002 2.9986685 3.1028663 3.4637552 3.5970465 3.7063385 3.7302055 3.8622825 3.9277190 4.0675610 4.1129780 4.1631960 4.2212535 4.2561537 4.3962320 4.5244213 4.6796592 4.7390533 4.8136787 4.8526171 4.8882531 4.9677616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.11111 -0.11111 69 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3805489 -0.4740455 -0.3850376 -0.3786019 0.0228346 0.7485274 0.8015042 0.8065941 0.9155847 1.0249381 1.0344023 1.0434656 1.0439608 1.0714328 1.1408825 1.1701186 1.4498289 1.5590238 1.5605529 1.5748601 1.8314869 2.1149042 2.3001877 2.3534601 2.4616721 2.8482053 2.8585757 2.9069706 3.0253679 3.0523632 3.4347618 3.6120063 3.6230701 3.7452041 3.7804722 3.8966660 3.9706222 4.1185674 4.1883795 4.2273651 4.2782860 4.3640970 4.4989617 4.6645771 4.8102550 4.8693511 4.8722591 4.9853634 4.9900672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 808.51 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.16667 -0.16667 70 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3794409 -0.4825683 -0.3958840 -0.3790710 0.0283719 0.7499305 0.7970069 0.8044294 0.9297773 1.0204107 1.0306910 1.0419241 1.0464219 1.0682799 1.1237608 1.1811439 1.4888785 1.5792651 1.5886235 1.6366440 1.8678390 2.0117965 2.2622293 2.3719179 2.5612079 2.7655565 2.8037966 2.9114473 2.9333279 3.1264965 3.4284448 3.5154533 3.5922770 3.6635201 3.6778867 3.7993536 4.0657415 4.0897230 4.1881678 4.2608361 4.3019283 4.3891832 4.5030319 4.6693658 4.7513282 4.9145105 4.9700329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.22222 -0.22222 71 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3786177 -0.4876335 -0.4085613 -0.3775040 0.0387991 0.7322450 0.7835082 0.8192385 0.9490163 1.0171566 1.0265146 1.0421157 1.0485471 1.0661892 1.1080130 1.1987648 1.4836564 1.5899452 1.6182845 1.7099905 1.9003943 1.9508937 2.2504010 2.3729591 2.6585786 2.6890476 2.7379539 2.8619388 2.9650605 3.1849020 3.4107836 3.4318320 3.4914635 3.5616798 3.6632094 3.7375784 4.0497382 4.1159522 4.1657987 4.2240126 4.4218363 4.4689268 4.5254527 4.6564180 4.7445132 4.9460332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.27778 -0.27778 72 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3781811 -0.4893070 -0.4205317 -0.3740543 0.0525781 0.7088136 0.7676077 0.8330339 0.9690063 1.0150847 1.0214361 1.0433888 1.0504868 1.0654076 1.0952432 1.2256751 1.4513299 1.5698825 1.6470106 1.7792750 1.8706447 2.0014192 2.2714062 2.3343944 2.6521060 2.6790141 2.7048281 2.8558767 3.0399856 3.1478839 3.3634819 3.3846595 3.4355763 3.5201805 3.6663927 3.7209481 4.0260172 4.1053341 4.1398326 4.1663327 4.5080098 4.5615149 4.5966559 4.6331922 4.7997941 4.9604420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.33333 -0.33333 73 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3781848 -0.4891261 -0.4283107 -0.3690764 0.0678764 0.6847006 0.7509695 0.8408027 0.9859072 1.0141107 1.0142780 1.0457184 1.0526335 1.0660895 1.0857900 1.2633686 1.4144706 1.5340606 1.6304886 1.8349251 1.8818691 2.0610048 2.2626194 2.3229204 2.6342586 2.6598305 2.7037318 2.8783206 3.0352707 3.1308037 3.2879779 3.3593454 3.4695723 3.5672067 3.6583989 3.7386639 4.0255141 4.0666841 4.1190832 4.1207141 4.4946664 4.6066631 4.6418260 4.7184812 4.8702918 4.9654918 4.9788541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.010 79.54 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.38889 -0.38889 74 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3786284 -0.4896753 -0.4281811 -0.3631079 0.0827270 0.6620769 0.7352821 0.8405893 0.9982416 1.0046458 1.0141026 1.0491299 1.0553541 1.0683947 1.0794017 1.3093168 1.3820269 1.4904695 1.5881253 1.8688315 1.9259075 2.0545582 2.2326101 2.3949992 2.6110707 2.6609803 2.7404703 2.8408471 2.9442308 3.1944312 3.2476814 3.3877706 3.5352656 3.6359121 3.6416205 3.8065464 3.9982393 4.0393787 4.1110726 4.1171008 4.4755185 4.5575676 4.6843804 4.7388891 4.8746126 4.9857114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.44444 -0.44444 75 MATRIX SIZE 265 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3794567 -0.4918213 -0.4190608 -0.3568343 0.0950752 0.6427892 0.7221599 0.8318634 0.9937421 1.0066229 1.0147941 1.0538201 1.0587456 1.0716487 1.0758187 1.3556997 1.3559118 1.4458956 1.5490856 1.8767307 1.9581533 1.9854542 2.2631466 2.4658810 2.6239326 2.6800512 2.6987593 2.8494689 2.9117975 3.1371917 3.3593373 3.3878418 3.6226780 3.6529401 3.7034215 3.9136129 3.9412594 4.0433423 4.1248516 4.1455888 4.4503735 4.4535842 4.6590502 4.6680083 4.8732706 4.9689822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 76 MATRIX SIZE 263 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3807906 -0.4676444 -0.3812060 -0.3812060 0.0065715 0.7636381 0.8189822 0.8189822 0.8977960 1.0297488 1.0386615 1.0386615 1.0416056 1.0712080 1.1631360 1.1631360 1.4148007 1.5108957 1.5766493 1.5766493 1.8111292 2.1801650 2.3334606 2.3334606 2.3741659 2.7958682 2.9010257 2.9010257 3.0242368 3.1508123 3.5583151 3.6177741 3.6177741 3.6253385 3.9288518 3.9755339 3.9755339 4.0893669 4.1657789 4.1657789 4.1750001 4.3971069 4.5166096 4.6484212 4.7249567 4.8737406 4.8737406 4.9413692 4.9686218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.05556 -0.05556 77 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3797563 -0.4736479 -0.3870960 -0.3844778 -0.0023372 0.7935373 0.8197499 0.8203404 0.8964531 1.0253140 1.0365852 1.0396971 1.0406076 1.0678324 1.1580516 1.1653053 1.4485951 1.5398602 1.6033113 1.6100311 1.8198445 2.0841461 2.3091356 2.3257810 2.4577984 2.7706447 2.8216947 2.8336340 3.0974569 3.1284357 3.5026706 3.5352363 3.6381518 3.7338583 3.8271803 3.9010933 4.0189036 4.0447688 4.1205487 4.1450663 4.1978184 4.3709580 4.4967623 4.6343756 4.7281358 4.9057037 4.9337570 4.9687040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.11111 -0.11111 78 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3788286 -0.4779959 -0.3976897 -0.3856318 -0.0021930 0.7944180 0.8154675 0.8337416 0.9059699 1.0212913 1.0331620 1.0401392 1.0431180 1.0653528 1.1437035 1.1695947 1.4930747 1.5891138 1.6014654 1.6312257 1.8497757 1.9931461 2.2891777 2.3343306 2.5576842 2.7302741 2.7383274 2.8184066 3.0593738 3.1824520 3.4330753 3.4873781 3.6568364 3.7063860 3.7146493 3.8493635 3.9686309 4.0599124 4.1412644 4.1654485 4.2478429 4.3433717 4.4819497 4.6264593 4.7311925 4.9590217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 79 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3781208 -0.4787792 -0.4129510 -0.3845524 0.0064927 0.7744984 0.8050860 0.8541577 0.9236541 1.0182601 1.0302104 1.0409361 1.0453622 1.0635854 1.1261230 1.1780456 1.5197450 1.5935727 1.6245716 1.6592624 1.8737277 1.9524026 2.2878905 2.3401258 2.6557845 2.6647275 2.6668296 2.8622468 2.9825076 3.2464940 3.3765758 3.4678513 3.5831029 3.5927817 3.6756326 3.7442231 4.0320571 4.0592112 4.1296303 4.1617819 4.3509062 4.3717329 4.4972101 4.5931554 4.7870021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.22222 -0.22222 80 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3777196 -0.4754521 -0.4306626 -0.3813410 0.0217646 0.7488705 0.7902547 0.8665639 0.9458234 1.0161908 1.0267510 1.0421849 1.0473746 1.0628225 1.1095620 1.1939901 1.4932873 1.6079534 1.6158680 1.7229912 1.8432194 2.0121778 2.3114743 2.3186495 2.6046976 2.6305148 2.7138637 2.9328604 2.9416954 3.2029948 3.3811998 3.4679974 3.4688287 3.4943367 3.6809748 3.7108141 4.0196666 4.0219353 4.1264837 4.1365068 4.4558352 4.5053148 4.5271026 4.5761180 4.8602780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.27778 -0.27778 81 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3776744 -0.4705213 -0.4457325 -0.3763167 0.0411630 0.7204262 0.7724080 0.8685229 0.9677807 1.0149659 1.0213801 1.0437085 1.0494765 1.0634512 1.0959318 1.2210304 1.4517203 1.5741021 1.6229469 1.7851266 1.8411100 2.0949969 2.2546182 2.3528596 2.5622140 2.6426717 2.7037311 2.9477083 3.0225378 3.0898267 3.3632179 3.3898737 3.4524659 3.5038415 3.6736766 3.7560003 3.9446803 4.0308172 4.1020822 4.1169097 4.5218578 4.5518892 4.5873004 4.6933164 4.9202277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 82 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3779904 -0.4765757 -0.4438204 -0.3700045 0.0622592 0.6908590 0.7533976 0.8595106 0.9856865 1.0136470 1.0143610 1.0458771 1.0520442 1.0655575 1.0859178 1.2606129 1.4135904 1.5327256 1.6064184 1.8361346 1.8761233 2.1592185 2.1757526 2.3881191 2.5584689 2.6758741 2.6868678 2.9434182 2.9613831 3.1271268 3.2715975 3.4005394 3.4963447 3.5323790 3.6580599 3.8460743 3.8827505 4.0642206 4.0703527 4.1081676 4.5171851 4.5809153 4.6378910 4.8666789 4.8785016 4.9513543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.00000 0.00000 83 MATRIX SIZE 263 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3789568 -0.4765666 -0.3886018 -0.3886018 -0.0196788 0.8274263 0.8274263 0.8338448 0.8853957 1.0233896 1.0344365 1.0406058 1.0406058 1.0648225 1.1656904 1.1656904 1.4615387 1.5393536 1.6418137 1.6418137 1.8062740 2.0229735 2.3128703 2.3128703 2.5097338 2.7273957 2.7583226 2.7583226 3.1646644 3.1744586 3.4422057 3.5985178 3.6594778 3.6594778 3.9019098 3.9574030 3.9574030 4.0153787 4.0693546 4.0693546 4.1084819 4.3744004 4.4918407 4.5880067 4.6586163 4.9351957 4.9351957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.05556 -0.05556 84 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3782471 -0.4789235 -0.3946106 -0.3905613 -0.0261866 0.8227175 0.8277430 0.8647554 0.8868641 1.0207314 1.0330514 1.0414287 1.0421394 1.0628209 1.1605416 1.1671230 1.4902026 1.5638789 1.6453888 1.6611707 1.8199430 1.9539214 2.3148784 2.3222173 2.5860478 2.6747028 2.6878744 2.7351185 3.1415845 3.2651765 3.3628958 3.5463070 3.6796677 3.7424919 3.8053318 3.8848894 3.9336478 4.0123603 4.0512542 4.0524541 4.1538389 4.3538849 4.4794696 4.5797895 4.6231617 4.9771195 4.9812878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.11111 -0.11111 85 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3777145 -0.4781348 -0.4072511 -0.3901641 -0.0211275 0.8067228 0.8216375 0.8848657 0.8997393 1.0184903 1.0323303 1.0419171 1.0438551 1.0614493 1.1458195 1.1697904 1.5284070 1.6083683 1.6087619 1.6627521 1.8502031 1.9202517 2.3252792 2.3325751 2.6053434 2.6265482 2.6684179 2.7712258 3.0965122 3.2724070 3.3580526 3.5074145 3.6638654 3.6835511 3.6971312 3.8055076 3.9630085 3.9961519 4.0348296 4.1260907 4.2536216 4.3306371 4.4729302 4.5529904 4.6851803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.16667 -0.16667 86 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3774234 -0.4730367 -0.4253423 -0.3874454 -0.0062195 0.7832017 0.8096551 0.8923101 0.9203424 1.0168784 1.0308817 1.0423742 1.0454498 1.0608578 1.1274997 1.1767698 1.5431925 1.5819710 1.6434112 1.6668868 1.8303367 1.9775234 2.3222340 2.3483643 2.5489082 2.5970515 2.7259484 2.8360178 3.0541614 3.2020064 3.3988441 3.4853476 3.5511793 3.5693151 3.6991287 3.7637670 3.9173566 3.9900026 4.0980241 4.1527447 4.3627763 4.3797504 4.4983779 4.5324062 4.7929306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.22222 -0.22222 87 MATRIX SIZE 259 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3774097 -0.4642288 -0.4452505 -0.3826684 0.0155589 0.7539471 0.7927217 0.8865783 0.9446622 1.0158002 1.0272442 1.0428346 1.0472037 1.0615041 1.1101364 1.1924907 1.4968116 1.6073593 1.6128525 1.7267188 1.8210961 2.0530891 2.2853231 2.3666971 2.5265133 2.6078536 2.7318750 2.9216523 3.0070785 3.1569149 3.3803093 3.4601287 3.4664283 3.4962526 3.6902566 3.7993386 3.8585443 4.0049713 4.1212738 4.1289265 4.4504264 4.5222270 4.5379746 4.5494028 4.8992429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.00000 0.00000 88 MATRIX SIZE 259 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3777675 -0.4809736 -0.3933630 -0.3933630 -0.0396757 0.8331819 0.8331819 0.8773695 0.8912982 1.0194763 1.0334525 1.0425934 1.0425934 1.0612411 1.1677427 1.1677427 1.4961804 1.5586423 1.6813830 1.6813830 1.7985457 1.9037487 2.3361570 2.3361570 2.6314270 2.6314270 2.6334111 2.6838791 3.1449424 3.3203908 3.3607092 3.6146811 3.6985197 3.6985197 3.8759249 3.8855064 3.9487414 3.9487414 3.9952948 3.9952948 4.0732808 4.3623434 4.4796206 4.5473459 4.5554913 4.9620053 4.9620053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 258 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 258 128 allocate hpanel 0.3 MB dimensions 258 128 allocate spanelus 0.3 MB dimensions 258 128 allocate slen 0.3 MB dimensions 258 128 allocate x2 0.3 MB dimensions 258 128 allocate legendre 3.3 MB dimensions 258 13 128 allocate al,bl (row) 0.1 MB dimensions 258 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 258 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 258 1 allocate phsc 0.0 MB dimensions 258 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1144.90 Mflops Seclr4(Backtransform (CPU)) : 0.010 78.21 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.05556 -0.05556 89 MATRIX SIZE 258 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3774486 -0.4808712 -0.3987446 -0.3937647 -0.0401765 0.8274188 0.8318192 0.8818605 0.9058351 1.0183081 1.0341415 1.0430340 1.0434547 1.0603226 1.1620639 1.1683211 1.5151170 1.5771464 1.6595300 1.6854326 1.8294019 1.8676772 2.3510194 2.3538485 2.5738781 2.5869136 2.6849721 2.6999348 3.1268612 3.2677605 3.4486413 3.5563094 3.7009923 3.7095338 3.7965285 3.8445376 3.9166690 3.9551262 3.9673975 4.0351344 4.1422803 4.3447545 4.4710993 4.5301785 4.5734931 4.9956783 4.9990842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 255 allocate HS 0.5 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 255 128 allocate hpanel 0.2 MB dimensions 255 128 allocate spanelus 0.2 MB dimensions 255 128 allocate slen 0.2 MB dimensions 255 128 allocate x2 0.2 MB dimensions 255 128 allocate legendre 3.2 MB dimensions 255 13 128 allocate al,bl (row) 0.1 MB dimensions 255 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 255 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 255 1 allocate phsc 0.0 MB dimensions 255 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1105.42 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.11111 -0.11111 90 MATRIX SIZE 255 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3773291 -0.4775992 -0.4109560 -0.3917277 -0.0280731 0.8097749 0.8238453 0.8975993 0.9060980 1.0174725 1.0335338 1.0429209 1.0443887 1.0600858 1.1466253 1.1699396 1.5440062 1.6042196 1.6153913 1.6718616 1.8336405 1.9111078 2.3439284 2.3640476 2.5365650 2.5753487 2.7195771 2.7557879 3.1432955 3.1754680 3.4797517 3.4945591 3.6242230 3.6767619 3.7148226 3.8054880 3.8961697 3.9691594 4.0152685 4.1219089 4.2560128 4.3267985 4.4712903 4.5228401 4.6689662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 255 allocate HS 0.5 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 255 128 allocate hpanel 0.2 MB dimensions 255 128 allocate spanelus 0.2 MB dimensions 255 128 allocate slen 0.2 MB dimensions 255 128 allocate x2 0.2 MB dimensions 255 128 allocate legendre 3.2 MB dimensions 255 13 128 allocate al,bl (row) 0.1 MB dimensions 255 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 255 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 255 1 allocate phsc 0.0 MB dimensions 255 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1105.42 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 91 MATRIX SIZE 255 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.3773560 -0.4822459 -0.3950046 -0.3950046 -0.0470490 0.8352193 0.8352193 0.8745993 0.9131690 1.0181617 1.0349998 1.0434713 1.0434713 1.0600574 1.1685397 1.1685397 1.5089218 1.5655020 1.6939631 1.6939631 1.8077075 1.8457996 2.3641779 2.3641779 2.5686603 2.5686603 2.6689100 2.6931189 3.1115703 3.2885482 3.5384302 3.5401189 3.7166692 3.7166692 3.7918799 3.8796782 3.9541595 3.9541595 3.9571463 3.9571463 4.0638805 4.3576243 4.4757087 4.5170635 4.5325560 4.9695866 4.9695866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 274 1 allocate phsc 0.0 MB dimensions 274 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2057.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1371.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.22222 0.11111 0.00000 92 MATRIX SIZE 274 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3893229 -0.3869550 -0.3462137 -0.3397813 -0.0060138 0.7215074 0.7729797 0.7892600 0.9547212 1.0505359 1.0527837 1.0730421 1.1144134 1.1217048 1.1417696 1.1786275 1.2449372 1.2610638 1.2759167 1.4194309 1.5183656 1.9660630 2.6510567 2.7337930 2.8974725 2.9923143 3.1270054 3.1981399 3.2313945 3.2364881 3.3558800 3.5438024 3.5633191 3.6549997 4.0314834 4.0340956 4.1081901 4.2526125 4.2665900 4.4699793 4.5154471 4.5306032 4.5543308 4.5859912 4.5924766 4.6851166 4.7517269 4.7875751 4.8529986 4.9358658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 270 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 270 128 allocate hpanel 0.3 MB dimensions 270 128 allocate spanelus 0.3 MB dimensions 270 128 allocate slen 0.3 MB dimensions 270 128 allocate x2 0.3 MB dimensions 270 128 allocate legendre 3.4 MB dimensions 270 13 128 allocate al,bl (row) 0.1 MB dimensions 270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 270 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 270 1 allocate phsc 0.0 MB dimensions 270 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1312.20 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.27778 0.16667 -0.05556 93 MATRIX SIZE 270 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3879381 -0.4146410 -0.3512602 -0.3403599 0.0231632 0.6954041 0.7581572 0.7872675 0.9524496 1.0403733 1.0425941 1.0719963 1.1003000 1.1055499 1.1254791 1.2022584 1.2792987 1.2996700 1.3163577 1.4732751 1.5849940 2.0261841 2.5187893 2.6516039 2.8402814 2.9694832 3.0622671 3.1501375 3.2227442 3.2378345 3.2770099 3.5356637 3.6110222 3.7750148 3.9894185 4.0478274 4.1152292 4.2965503 4.3375381 4.3835037 4.4109992 4.4641239 4.5028062 4.5735365 4.6316294 4.6567886 4.7072366 4.7719244 4.8750130 4.9516625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.22222 -0.11111 94 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3862314 -0.4449322 -0.3554414 -0.3419849 0.0538687 0.6691724 0.7418597 0.7787962 0.9543702 1.0313902 1.0329280 1.0714609 1.0879863 1.0905521 1.1093382 1.2294126 1.3133719 1.3564422 1.3640724 1.5416731 1.6550303 2.1038664 2.3952649 2.5533195 2.7306568 2.9726148 2.9850684 3.1166332 3.1596825 3.2253523 3.2527200 3.5197192 3.6324011 3.9255651 3.9451419 4.0206419 4.0969410 4.1837589 4.3305283 4.3429571 4.3677754 4.4494622 4.4647737 4.5777722 4.6157401 4.6912449 4.7602077 4.7930333 4.8372991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.27778 -0.16667 95 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3844053 -0.4736489 -0.3587265 -0.3444940 0.0822581 0.6442904 0.7271248 0.7660657 0.9616086 1.0239483 1.0249062 1.0704688 1.0766504 1.0813054 1.0954096 1.2583592 1.3516970 1.3968577 1.4353871 1.6185028 1.7243657 2.1767381 2.3022746 2.4535843 2.6087885 2.8841103 2.9722002 3.0882937 3.0996350 3.2066115 3.2732854 3.5081302 3.6246517 3.8630834 3.9544144 3.9914988 4.0326326 4.1270854 4.3019460 4.3294984 4.3426827 4.4090866 4.4939925 4.5368396 4.6832766 4.7113592 4.8232815 4.8485498 4.9023015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.33333 -0.22222 96 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3826800 -0.4981463 -0.3610030 -0.3475146 0.1059535 0.6223205 0.7161273 0.7515448 0.9730499 1.0179793 1.0186848 1.0669858 1.0689005 1.0759730 1.0862267 1.2873655 1.3885863 1.4305174 1.5117061 1.7000044 1.7889361 2.1534089 2.2931561 2.3867509 2.5023113 2.7908245 2.9273270 3.0284356 3.1084938 3.2229048 3.2945534 3.4926872 3.5779047 3.7645052 3.8293591 3.9374265 3.9846052 4.2103066 4.2521362 4.3002535 4.3432290 4.3898197 4.4848179 4.6037411 4.7017737 4.7343406 4.8650507 4.9464189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.38889 -0.27778 97 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3812666 -0.5167135 -0.3622415 -0.3505347 0.1235812 0.6049827 0.7099038 0.7375043 0.9858748 1.0134439 1.0142080 1.0614184 1.0650203 1.0728357 1.0820631 1.3147876 1.4154760 1.4576614 1.5845605 1.7814411 1.8445103 2.0874223 2.2405462 2.3394616 2.5046513 2.7188044 2.8828856 2.9583645 3.1520710 3.2534543 3.3082933 3.4504482 3.5072435 3.6270644 3.7924109 3.9044846 3.9672979 4.1854685 4.2044207 4.2837880 4.3272570 4.3671945 4.5582886 4.6797846 4.7162376 4.7588732 4.9138527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.44444 -0.33333 98 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3803408 -0.5282620 -0.3626315 -0.3529042 0.1343981 0.5938444 0.7083584 0.7261310 0.9965533 1.0098691 1.0115294 1.0580816 1.0620139 1.0712771 1.0806304 1.3373429 1.4254480 1.4785986 1.6415635 1.8528073 1.8851766 2.0352291 2.1876708 2.2579451 2.5589185 2.6957809 2.8611898 2.9025951 3.1890357 3.2675886 3.3226070 3.3824541 3.4506920 3.5516775 3.7675769 3.8856225 3.9821421 4.1370134 4.1668953 4.2742994 4.3162657 4.3447636 4.6030441 4.6885328 4.7809642 4.8052832 4.9408937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.50000 -0.38889 99 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3800186 -0.5321780 -0.3626475 -0.3538430 0.1380404 0.5900008 0.7091238 0.7209405 1.0016055 1.0075860 1.0106531 1.0570203 1.0609185 1.0707819 1.0803007 1.3470575 1.4259328 1.4870262 1.6643366 1.8895149 1.8978386 2.0124623 2.1702746 2.2183128 2.5691559 2.7074305 2.8656209 2.8728054 3.1871989 3.2806061 3.3195131 3.3929746 3.3943312 3.5323939 3.7578520 3.8804207 3.9972632 4.1108499 4.1526364 4.2713560 4.3131794 4.3360871 4.6132774 4.6884258 4.8119431 4.8214439 4.9567221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.11111 0.00000 100 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3874761 -0.4147714 -0.3544255 -0.3472146 0.0253832 0.6836217 0.7767903 0.7933976 0.9460118 1.0411919 1.0431777 1.0636660 1.0955861 1.1031772 1.1393896 1.1759828 1.2890303 1.3254213 1.3387277 1.4445146 1.6283673 2.0431423 2.5212932 2.6106998 2.7697238 3.0061672 3.0163509 3.1194004 3.1899004 3.2183664 3.3356811 3.5896718 3.6007590 3.8040196 3.9903266 4.0238717 4.0970249 4.2861228 4.2982577 4.3933542 4.4447892 4.4527898 4.4617258 4.5873349 4.6029416 4.6361605 4.7700991 4.8225990 4.9155788 4.9420512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.38889 0.16667 -0.05556 101 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3859487 -0.4391175 -0.3605525 -0.3483667 0.0472680 0.6687241 0.7621616 0.7923346 0.9454019 1.0333984 1.0359045 1.0626626 1.0818212 1.0927209 1.1258675 1.1928685 1.3356799 1.3581646 1.3851347 1.5008291 1.6890831 2.1125289 2.3977781 2.5355532 2.7309737 2.9480966 2.9562721 3.0979810 3.1540481 3.1783188 3.2748006 3.5874624 3.7138855 3.8737425 3.9337295 3.9829612 4.1025181 4.2230582 4.2511505 4.3592133 4.3946234 4.4107488 4.4579497 4.6099112 4.6208623 4.6868954 4.7675730 4.8294195 4.8874259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.22222 -0.11111 102 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3842450 -0.4642912 -0.3653538 -0.3506793 0.0684859 0.6566291 0.7462028 0.7848983 0.9504618 1.0263616 1.0290001 1.0624450 1.0705864 1.0837462 1.1113933 1.2132340 1.3909834 1.3938047 1.4350329 1.5722949 1.7476761 2.1859405 2.2931286 2.4460091 2.6706953 2.8747428 2.9187207 3.0840595 3.0939738 3.1345847 3.2639811 3.5740529 3.7391744 3.8302489 3.9286224 4.0140823 4.0737153 4.1036955 4.1753520 4.3389607 4.3762204 4.4048886 4.4845601 4.5728051 4.6730339 4.7707802 4.8081451 4.8487356 4.9117052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.27778 -0.16667 103 MATRIX SIZE 262 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3825695 -0.4870563 -0.3689425 -0.3538456 0.0870104 0.6456897 0.7334135 0.7733082 0.9609591 1.0204495 1.0232450 1.0616117 1.0628209 1.0773330 1.0984870 1.2377125 1.4165978 1.4463601 1.4956459 1.6533346 1.8010488 2.1592121 2.2869483 2.3771534 2.5980075 2.7947638 2.8839784 3.0302267 3.0632142 3.1473651 3.2759244 3.5489991 3.6534300 3.7594423 3.8266395 3.9851615 4.0456520 4.1455873 4.1802637 4.3055606 4.3579841 4.4322958 4.5160303 4.5376048 4.6873873 4.7954977 4.8741993 4.8984426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.33333 -0.22222 104 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3811261 -0.5053078 -0.3716249 -0.3569989 0.1018192 0.6346719 0.7268968 0.7600350 0.9745878 1.0156835 1.0187114 1.0564627 1.0616989 1.0731918 1.0889972 1.2661207 1.4266387 1.4827505 1.5687491 1.7380263 1.8473665 2.0790939 2.2472189 2.3858685 2.5570161 2.7345371 2.8363808 2.9576245 3.0908918 3.1884803 3.2875138 3.5015059 3.5377390 3.6393428 3.7420148 3.9680405 4.0430292 4.1455473 4.2029004 4.2784316 4.3311632 4.4923857 4.5236783 4.5892441 4.6804760 4.7850959 4.9327232 4.9646432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.38889 -0.27778 105 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3800930 -0.5177077 -0.3739643 -0.3589347 0.1124573 0.6243054 0.7260113 0.7482740 0.9879569 1.0118461 1.0153693 1.0532779 1.0608181 1.0709048 1.0831591 1.2981143 1.4186339 1.5038919 1.6381084 1.8156658 1.8854947 2.0114098 2.1989449 2.3403291 2.5845179 2.7163676 2.8070698 2.8937459 3.1391239 3.2381170 3.2842140 3.4206608 3.4338265 3.5425063 3.7073958 3.9489797 4.0614198 4.1594994 4.1780406 4.2504960 4.2872755 4.5037146 4.5590355 4.6578278 4.7297349 4.7749447 4.9319138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 648.84 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.44444 -0.33333 106 MATRIX SIZE 269 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3795991 -0.5234828 -0.3762909 -0.3587875 0.1186383 0.6166446 0.7240906 0.7448838 0.9981022 1.0078697 1.0133007 1.0522439 1.0603182 1.0699712 1.0801355 1.3302645 1.3990824 1.5068772 1.6785959 1.8668794 1.9093638 1.9736253 2.1900080 2.2758539 2.5986747 2.7291850 2.8180275 2.8485097 3.1614792 3.2507562 3.3176277 3.3514985 3.3593884 3.5175430 3.6838732 3.9432247 4.0811744 4.1455231 4.1752796 4.2343186 4.2603514 4.4994885 4.5539405 4.7006983 4.7562034 4.7962833 4.9320049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 648.84 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.50000 -0.38889 107 MATRIX SIZE 269 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3797065 -0.5223344 -0.3781517 -0.3566803 0.1200038 0.6134927 0.7178366 0.7525804 0.9996272 1.0064742 1.0129477 1.0532873 1.0608930 1.0703122 1.0790014 1.3422431 1.3919255 1.4905858 1.6633980 1.8749408 1.9040411 1.9845349 2.2110431 2.2699830 2.5943338 2.7258625 2.8152985 2.8545943 3.1429051 3.2303097 3.3111082 3.3817975 3.3898423 3.5373865 3.6794428 3.9428192 4.0949927 4.1322632 4.1618936 4.2214066 4.2944104 4.4948912 4.5233748 4.7247623 4.7374942 4.7958031 4.9201703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.55556 -0.44444 108 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3804017 -0.5144139 -0.3787795 -0.3532972 0.1160875 0.6157717 0.7133344 0.7644789 0.9894683 1.0111221 1.0144392 1.0563738 1.0627493 1.0718910 1.0796400 1.3205100 1.4085799 1.4602755 1.6063015 1.8302095 1.8759977 2.0303482 2.2406452 2.3444911 2.5659876 2.7140902 2.8141662 2.9056135 3.1020544 3.1837296 3.3132332 3.4661524 3.4822425 3.5971972 3.7012199 3.9458984 4.0715021 4.1455963 4.1808310 4.2182701 4.3414180 4.4734636 4.4947500 4.6656626 4.7412058 4.7618513 4.9044959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.61111 -0.50000 109 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3815973 -0.5003359 -0.3775906 -0.3493783 0.1064756 0.6235428 0.7132147 0.7768598 0.9764904 1.0157557 1.0176412 1.0614786 1.0651105 1.0751235 1.0829585 1.2936080 1.4057567 1.4313707 1.5370505 1.7530476 1.8334329 2.0944859 2.2791008 2.4236529 2.5338260 2.7489243 2.8372727 2.9781843 3.0617252 3.1365765 3.3026186 3.5395174 3.6140450 3.6836147 3.7662863 3.9589650 4.0421823 4.1679437 4.2153390 4.2321645 4.3510585 4.4149422 4.4809687 4.5760619 4.7200322 4.7818242 4.8661369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.66667 -0.55556 110 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3831449 -0.4812343 -0.3742399 -0.3456081 0.0911182 0.6362391 0.7183207 0.7873162 0.9642115 1.0208255 1.0223981 1.0666771 1.0690400 1.0803030 1.0901255 1.2683541 1.3714805 1.4078355 1.4731983 1.6693477 1.7787803 2.1713080 2.2585225 2.4710189 2.6074162 2.8143813 2.8710215 3.0460333 3.0619233 3.1023801 3.2802065 3.5825754 3.7297667 3.7564896 3.9129149 3.9855190 4.0343398 4.1503698 4.2315408 4.2493621 4.3104283 4.3794222 4.4370253 4.5944226 4.7066730 4.7955160 4.7988337 4.9251441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.72222 -0.61111 111 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3848541 -0.4588625 -0.3685732 -0.3425873 0.0707056 0.6530034 0.7285201 0.7936698 0.9554897 1.0266168 1.0285081 1.0678393 1.0788114 1.0874900 1.1004069 1.2448855 1.3362946 1.3662586 1.4199334 1.5909779 1.7163177 2.1661762 2.2846559 2.5401404 2.7201354 2.8647938 2.9178897 3.0814521 3.0895431 3.1421111 3.2572082 3.5971189 3.7623080 3.8513501 3.9895027 4.0083171 4.0538193 4.1285786 4.2494332 4.2805161 4.3462478 4.3797025 4.3970435 4.6399213 4.6474744 4.7752370 4.7896243 4.8433502 4.8780420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.77778 -0.66667 112 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3865181 -0.4356759 -0.3606672 -0.3407723 0.0470198 0.6730217 0.7425788 0.7940060 0.9517670 1.0331862 1.0356184 1.0692517 1.0908618 1.0954537 1.1124083 1.2222274 1.3089225 1.3229541 1.3675322 1.5238771 1.6503240 2.0898201 2.3968018 2.6049541 2.8149874 2.8972519 2.9824642 3.1064639 3.1671806 3.2040359 3.2408442 3.5907818 3.7083672 3.8496957 3.9489582 4.0236710 4.0838670 4.2973127 4.3054913 4.3503980 4.3558864 4.3875279 4.4033835 4.5906655 4.6718363 4.7034219 4.7604659 4.7714220 4.8424077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.11111 0.00000 113 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3852300 -0.4394342 -0.3642879 -0.3572979 0.0419190 0.6731385 0.7836662 0.8000318 0.9340914 1.0351259 1.0377137 1.0535660 1.0726443 1.0913149 1.1416292 1.1723316 1.3342293 1.4044315 1.4162597 1.4746901 1.7265725 2.1412606 2.3991963 2.4966343 2.6122786 2.9313056 3.0190236 3.0299456 3.1322763 3.1463164 3.3455947 3.6179951 3.6627897 3.8885084 3.9787368 3.9950657 4.0664153 4.1004014 4.2687879 4.3426739 4.3600847 4.4170031 4.5439338 4.5896154 4.6510543 4.6882577 4.7988807 4.8544585 4.9143762 4.9421941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.47 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.05556 114 MATRIX SIZE 262 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3837101 -0.4584186 -0.3710686 -0.3594441 0.0525848 0.6751932 0.7703574 0.7998859 0.9356571 1.0289092 1.0330806 1.0533939 1.0630305 1.0838314 1.1285371 1.1847775 1.3799428 1.4399495 1.4615999 1.5326613 1.7724279 2.2100333 2.2871595 2.4338827 2.5781235 2.9090186 2.9657586 3.0134061 3.0762194 3.0798061 3.3009036 3.6331956 3.7737032 3.8279214 3.8782433 4.0064495 4.0592579 4.0909117 4.1582174 4.2766961 4.3664957 4.3925704 4.5693708 4.5941055 4.6914881 4.7890728 4.8243011 4.8770255 4.9571019 4.9806308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.22222 -0.11111 115 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3821591 -0.4770231 -0.3766544 -0.3626398 0.0634509 0.6777265 0.7571389 0.7935519 0.9440249 1.0231151 1.0285502 1.0533755 1.0565031 1.0775249 1.1144198 1.2003371 1.4286319 1.4773603 1.5019632 1.6078075 1.8143905 2.1643934 2.2869234 2.3749546 2.5662799 2.8569553 2.8913979 3.0043575 3.0153992 3.0620490 3.2955412 3.6099482 3.7034318 3.7360732 3.8752971 3.9837062 4.0108067 4.0962444 4.1476989 4.2512279 4.3633673 4.4126544 4.5552651 4.6230678 4.6867186 4.8453521 4.8854570 4.9321850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.27778 -0.16667 116 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3807649 -0.4928241 -0.3817930 -0.3657204 0.0740231 0.6748740 0.7508036 0.7833946 0.9577066 1.0182701 1.0245117 1.0500910 1.0559214 1.0729121 1.1014180 1.2211710 1.4479491 1.5177418 1.5513997 1.6908968 1.8543005 2.0697754 2.2571765 2.3947682 2.5872550 2.7573560 2.8342974 2.9289168 3.0377320 3.1055787 3.3042851 3.5346362 3.5902174 3.6714588 3.7246437 3.9524446 4.0238528 4.1552209 4.1693521 4.2505064 4.3983882 4.4444356 4.5413859 4.6365860 4.6680663 4.8572461 4.9135559 4.9697331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.22222 117 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3796986 -0.5043008 -0.3872304 -0.3670578 0.0838836 0.6648085 0.7517763 0.7735950 0.9735156 1.0142948 1.0209019 1.0476004 1.0566937 1.0700161 1.0911328 1.2485075 1.4363944 1.5375264 1.6188163 1.7701726 1.8946075 1.9884831 2.2166922 2.3924733 2.6311968 2.7113729 2.7782966 2.8600871 3.0872036 3.1627463 3.3073941 3.4290367 3.4826787 3.5599962 3.6789145 3.9300820 4.0037988 4.1444969 4.2209981 4.2534981 4.4171847 4.4983475 4.5553292 4.6530029 4.6917511 4.8078959 4.9473551 4.9940410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 845.96 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.38889 -0.27778 118 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3790922 -0.5106183 -0.3926384 -0.3660043 0.0924856 0.6521207 0.7469332 0.7748679 0.9878382 1.0105157 1.0176580 1.0469440 1.0576317 1.0686993 1.0839359 1.2831244 1.4078999 1.5370538 1.6691484 1.8288985 1.9309337 1.9401098 2.2130030 2.3366335 2.6312524 2.7399824 2.7728084 2.8056897 3.1334488 3.1931903 3.3096890 3.3430251 3.3894703 3.5168514 3.6504097 3.9212588 4.0005992 4.1302216 4.1905588 4.2984936 4.3892885 4.4949611 4.6095568 4.6890656 4.7473689 4.7728359 4.9534642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.44444 -0.33333 119 MATRIX SIZE 268 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3790217 -0.5115133 -0.3968140 -0.3629392 0.0990511 0.6411330 0.7355241 0.7851820 0.9984919 1.0049193 1.0155207 1.0480463 1.0590466 1.0687520 1.0795335 1.3228267 1.3743825 1.5170325 1.6626797 1.8613787 1.9392956 1.9553592 2.2451174 2.2860619 2.6276156 2.7401814 2.7759050 2.8014320 3.0979609 3.2147334 3.3028931 3.3223357 3.4007387 3.5391825 3.6305442 3.9249216 4.0075149 4.1281858 4.1634382 4.2844290 4.3741418 4.4867121 4.6399841 4.6914501 4.7399687 4.8135898 4.9576224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.38889 120 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3794958 -0.5072506 -0.3985186 -0.3585513 0.1025747 0.6339774 0.7249210 0.7958362 0.9947191 1.0066409 1.0154319 1.0508577 1.0611185 1.0703701 1.0776326 1.3351085 1.3705340 1.4826293 1.6091563 1.8688794 1.9315342 1.9767595 2.2486029 2.3470158 2.6216119 2.7302513 2.7517358 2.8269620 3.0417561 3.1714811 3.3285501 3.3818381 3.4839266 3.6044120 3.6414614 3.9392365 4.0137319 4.1314582 4.1623911 4.2311887 4.3452093 4.5055780 4.6266353 4.6421503 4.7688871 4.8080855 4.9512990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.55556 -0.44444 121 MATRIX SIZE 268 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3804552 -0.4986007 -0.3967777 -0.3535896 0.1019670 0.6314952 0.7177842 0.8035026 0.9823784 1.0123193 1.0170838 1.0552905 1.0632746 1.0735662 1.0787503 1.3092192 1.3997352 1.4416178 1.5470014 1.8287628 1.8781681 2.0326854 2.2752179 2.4403823 2.5950488 2.7066827 2.7604933 2.8984544 2.9970422 3.1180314 3.3244865 3.4834477 3.6198998 3.6281277 3.7512921 3.9612859 4.0193198 4.1202336 4.1780608 4.1936027 4.3087705 4.4489454 4.5796670 4.6263629 4.7400404 4.8572658 4.9306317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.61111 -0.50000 122 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3817804 -0.4867545 -0.3909985 -0.3488180 0.0963721 0.6338877 0.7156307 0.8063123 0.9701290 1.0172192 1.0200682 1.0614967 1.0647206 1.0782225 1.0835624 1.2862836 1.3993265 1.4073554 1.4976602 1.7468809 1.8297536 2.1005959 2.2815194 2.5107658 2.5844526 2.7444768 2.7944499 2.9658480 2.9948594 3.0812059 3.3016135 3.5869723 3.6393527 3.7938658 3.8974891 3.9826613 4.0230508 4.0824865 4.1582057 4.2141967 4.2975961 4.3092855 4.5362653 4.6423036 4.7431487 4.8402888 4.9010860 4.9864061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.55556 123 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3833087 -0.4730986 -0.3812312 -0.3449575 0.0856282 0.6410942 0.7192737 0.8031553 0.9606799 1.0218851 1.0240110 1.0658605 1.0694418 1.0834318 1.0911411 1.2653647 1.3650589 1.3862014 1.4627021 1.6618911 1.7758099 2.1835225 2.2352243 2.5264022 2.6633367 2.7918614 2.8538182 3.0008702 3.0695604 3.0717987 3.2762099 3.6141141 3.7278873 3.9265372 3.9384103 4.0108492 4.0572768 4.0881526 4.1234756 4.1918263 4.2906282 4.3323864 4.4720071 4.6583663 4.7009344 4.8014990 4.8823844 4.8871052 4.9906127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.11111 0.00000 124 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3828636 -0.4582513 -0.3745407 -0.3685721 0.0364849 0.7000357 0.7931523 0.8086025 0.9204707 1.0310759 1.0360083 1.0454118 1.0549460 1.0803510 1.1445758 1.1705032 1.3818658 1.4897670 1.4964692 1.5083348 1.7928405 2.2513194 2.2776227 2.4078670 2.4592065 2.9113261 2.9324140 3.0280735 3.0404785 3.0625377 3.3784951 3.6444439 3.7163912 3.8253853 3.8318526 3.9985688 4.0260534 4.1070217 4.2065876 4.2253377 4.3200831 4.3869302 4.5489380 4.7081503 4.7133465 4.7570749 4.8235174 4.8627370 4.9577580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.16667 -0.05556 125 MATRIX SIZE 261 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3814973 -0.4710245 -0.3818197 -0.3718012 0.0381868 0.7158838 0.7825201 0.8089643 0.9247548 1.0255995 1.0334614 1.0457432 1.0496640 1.0753552 1.1316310 1.1798139 1.4247103 1.5223198 1.5299573 1.5702092 1.8227045 2.1634431 2.2963890 2.3790039 2.4625347 2.8953218 2.9109504 2.9554725 2.9968171 3.0351513 3.3390076 3.6605827 3.7138406 3.7362999 3.8454395 3.9174497 4.0058828 4.0656320 4.1563980 4.2401309 4.3403196 4.3716493 4.5373156 4.7021298 4.7457052 4.8382622 4.9060855 4.9218136 4.9784551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.22222 -0.11111 126 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3802260 -0.4823272 -0.3896425 -0.3749038 0.0434743 0.7213194 0.7780541 0.8037520 0.9365697 1.0206963 1.0302850 1.0436620 1.0498611 1.0712494 1.1173720 1.1917390 1.4637948 1.5472441 1.5594298 1.6448775 1.8575313 2.0598408 2.2706485 2.3853354 2.5308980 2.8089488 2.8716714 2.9078309 2.9480919 3.0886003 3.3326756 3.5676626 3.6409237 3.6815350 3.7537587 3.8589273 4.0314298 4.0762558 4.1742678 4.2716219 4.3402039 4.3918916 4.5411671 4.6835488 4.7373420 4.8816756 4.9520150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.27778 -0.16667 127 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3792043 -0.4906125 -0.3989659 -0.3759044 0.0519036 0.7100438 0.7820947 0.7991777 0.9534331 1.0166689 1.0267467 1.0423584 1.0515943 1.0683014 1.1038992 1.2096322 1.4642563 1.5747693 1.5942730 1.7202264 1.8995603 1.9739551 2.2398721 2.3903288 2.6283141 2.7160465 2.8012626 2.8389323 2.9943882 3.1553850 3.3343337 3.4535668 3.5451667 3.5923588 3.6788967 3.8047271 4.0169866 4.0964232 4.2356562 4.3031873 4.3680493 4.4348453 4.5535865 4.6733711 4.7226044 4.8874695 4.9914642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.33333 -0.22222 128 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3785584 -0.4952610 -0.4085576 -0.3743400 0.0624423 0.6918639 0.7733703 0.8085506 0.9715453 1.0131762 1.0229427 1.0425374 1.0534863 1.0667107 1.0927210 1.2360834 1.4345092 1.5733177 1.6424957 1.7825505 1.9011862 1.9653668 2.2412534 2.3620310 2.6556530 2.7012235 2.7395832 2.8174773 3.0594583 3.1776962 3.3228895 3.3772764 3.4480320 3.5177309 3.6530349 3.7790563 4.0042760 4.0936447 4.2086074 4.2944214 4.4435048 4.5246099 4.5530234 4.6992638 4.7311343 4.8943390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.38889 -0.27778 129 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3783686 -0.4965181 -0.4160717 -0.3706425 0.0737350 0.6735828 0.7583991 0.8201301 0.9872151 1.0088939 1.0192217 1.0438838 1.0556891 1.0665834 1.0844281 1.2724952 1.3965724 1.5518072 1.6491298 1.8237051 1.8995581 2.0125469 2.2807368 2.2959874 2.6508424 2.6838576 2.7150703 2.8494565 3.0789092 3.1593501 3.2893510 3.3418180 3.4317956 3.5405005 3.6262537 3.7733803 4.0071349 4.0917314 4.1699503 4.2431428 4.4565760 4.5869714 4.6096168 4.6753907 4.8206284 4.8981477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.44444 -0.33333 130 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3786581 -0.4954105 -0.4190630 -0.3654535 0.0842637 0.6576931 0.7428803 0.8270597 0.9987468 1.0014651 1.0171356 1.0462895 1.0584322 1.0681192 1.0790598 1.3167063 1.3611545 1.5164426 1.6080076 1.8579046 1.9296976 2.0242273 2.2458007 2.3514065 2.6460086 2.6643191 2.7464323 2.8246007 2.9979687 3.1988846 3.2731945 3.3511244 3.4839923 3.6080166 3.6317857 3.7889286 4.0153626 4.0808211 4.1470738 4.1947726 4.4274097 4.6009481 4.6497497 4.6756270 4.8259894 4.9183454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.50000 -0.38889 131 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3793910 -0.4932269 -0.4156941 -0.3595279 0.0924445 0.6453053 0.7292367 0.8272697 0.9905570 1.0070483 1.0170624 1.0499140 1.0613908 1.0710762 1.0767792 1.3313781 1.3618886 1.4752487 1.5572496 1.8659250 1.9537227 1.9846626 2.2587123 2.4338475 2.6418016 2.6686083 2.7336982 2.8314820 2.9453378 3.1441612 3.3504327 3.3740347 3.5978170 3.6099339 3.7335061 3.8413970 4.0020264 4.0580012 4.1384409 4.1928757 4.3877237 4.5075801 4.6497593 4.6691957 4.8103263 4.9552121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.55556 -0.44444 132 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3804763 -0.4905076 -0.4057633 -0.3537015 0.0968086 0.6371367 0.7195673 0.8201527 0.9793573 1.0128147 1.0181901 1.0550005 1.0634379 1.0748267 1.0783957 1.3074682 1.3945381 1.4349987 1.5190529 1.8289784 1.8815772 2.0349666 2.2836131 2.5116656 2.5899592 2.7013989 2.7313243 2.9105480 2.9301080 3.0998702 3.3284742 3.4921003 3.6060972 3.7466185 3.8231386 3.9493114 3.9563777 4.0397487 4.1580550 4.2207923 4.3375143 4.3558187 4.6206763 4.6472194 4.7978807 4.9241139 4.9923447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 258 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 258 128 allocate hpanel 0.3 MB dimensions 258 128 allocate spanelus 0.3 MB dimensions 258 128 allocate slen 0.3 MB dimensions 258 128 allocate x2 0.3 MB dimensions 258 128 allocate legendre 3.3 MB dimensions 258 13 128 allocate al,bl (row) 0.1 MB dimensions 258 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 258 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 258 1 allocate phsc 0.0 MB dimensions 258 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1144.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.11111 0.00000 133 MATRIX SIZE 258 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3806632 -0.4705234 -0.3839575 -0.3797319 0.0149574 0.7562344 0.8048295 0.8177249 0.9072609 1.0268074 1.0370511 1.0402508 1.0436811 1.0715094 1.1476079 1.1703878 1.4301695 1.5389368 1.5697343 1.5721041 1.8227080 2.1420005 2.3099876 2.3588275 2.4135429 2.8253955 2.8875409 2.8921782 3.0409544 3.0903645 3.4213182 3.6318319 3.6709841 3.7477893 3.7846010 3.9669570 3.9832081 4.0545807 4.1196549 4.2276881 4.2760239 4.3618399 4.5164832 4.6836148 4.7633587 4.8310350 4.9326209 4.9509896 4.9659445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 790.20 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.16667 -0.05556 134 MATRIX SIZE 261 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3795736 -0.4769980 -0.3923749 -0.3832522 0.0139091 0.7679552 0.8057871 0.8182906 0.9146733 1.0222565 1.0347765 1.0387704 1.0450443 1.0682745 1.1345748 1.1775803 1.4684742 1.5657367 1.6005371 1.6095629 1.8494995 2.0437189 2.2859200 2.3507546 2.5083093 2.7910290 2.8041972 2.8604173 3.0308446 3.1155706 3.3814249 3.5418341 3.6619727 3.6919818 3.8020772 3.8867181 3.9720700 4.0200145 4.0972778 4.2744299 4.3049302 4.3321915 4.5131185 4.6874218 4.7558544 4.8713782 4.9908469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.22222 -0.11111 135 MATRIX SIZE 262 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3786697 -0.4807762 -0.4047583 -0.3843195 0.0198279 0.7536982 0.8090293 0.8269244 0.9298727 1.0184299 1.0311512 1.0392287 1.0472998 1.0657611 1.1199059 1.1868851 1.4935267 1.5718873 1.6188253 1.6707962 1.8852401 1.9690258 2.2666137 2.3553598 2.6122717 2.7121210 2.7320788 2.8954158 2.9536856 3.1935420 3.3671349 3.4571238 3.5658725 3.6633246 3.6800077 3.7954809 3.9904243 4.0540572 4.1829393 4.2478755 4.3068195 4.3864031 4.5321931 4.6662978 4.7517102 4.9634927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.27778 -0.16667 136 MATRIX SIZE 261 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3780622 -0.4811650 -0.4195127 -0.3826481 0.0313215 0.7314583 0.7980563 0.8435220 0.9497141 1.0152713 1.0276419 1.0402727 1.0495888 1.0642204 1.1057580 1.2027344 1.4711859 1.6016250 1.6194198 1.7320938 1.8710042 1.9849410 2.2719189 2.3468927 2.6513156 2.6683877 2.6918265 2.9017447 2.9597128 3.2186332 3.3524851 3.4099158 3.4896792 3.5367659 3.6513239 3.7417247 3.9689426 4.0749502 4.1897779 4.2313650 4.3727651 4.4919415 4.5593283 4.6445595 4.7914596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.33333 -0.22222 137 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3778261 -0.4792413 -0.4328359 -0.3786776 0.0463806 0.7077422 0.7823982 0.8533199 0.9699296 1.0122110 1.0237020 1.0416264 1.0520263 1.0639712 1.0937174 1.2289182 1.4307034 1.5907166 1.6290142 1.7782682 1.8614546 2.0524954 2.2825639 2.3212047 2.6159575 2.6413899 2.7012710 2.9139478 3.0376879 3.1339599 3.3257506 3.3885891 3.4543196 3.5115034 3.6336819 3.7221300 3.9579491 4.0687474 4.1430820 4.1992908 4.4632222 4.5609386 4.6379061 4.6590182 4.8446160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.38889 -0.27778 138 MATRIX SIZE 260 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3779903 -0.4794829 -0.4382707 -0.3729850 0.0629067 0.6846748 0.7641615 0.8539388 0.9868007 1.0075467 1.0198472 1.0433761 1.0549536 1.0653899 1.0846962 1.2670272 1.3916507 1.5556791 1.6109447 1.8198281 1.8903535 2.1122700 2.2156074 2.3655630 2.5864300 2.6684216 2.6873733 2.9224453 2.9979882 3.1469521 3.2698267 3.3755017 3.4787977 3.5534678 3.6171798 3.7696844 3.9322082 4.0601196 4.1245205 4.1652325 4.5165590 4.5652903 4.6412756 4.7884931 4.8995100 4.9202000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.44444 -0.33333 139 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3785344 -0.4855772 -0.4311252 -0.3663087 0.0788887 0.6634853 0.7455724 0.8448930 0.9989479 0.9997321 1.0177364 1.0459509 1.0583079 1.0680278 1.0788839 1.3139809 1.3586840 1.5149552 1.5798460 1.8570196 1.9276871 2.0665835 2.2214698 2.4099324 2.5953862 2.6714061 2.7279891 2.8574996 2.9362060 3.1981781 3.2560903 3.3718308 3.5754308 3.5952084 3.6025987 3.8716721 3.8848861 4.0838358 4.0974654 4.1661768 4.5085747 4.5351942 4.6632587 4.7338605 4.8816610 4.9918708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1737.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.11111 0.00000 140 MATRIX SIZE 259 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3788861 -0.4769879 -0.3914856 -0.3894652 -0.0106294 0.8053143 0.8256521 0.8346342 0.8965125 1.0222070 1.0342593 1.0394534 1.0425030 1.0651378 1.1503986 1.1713562 1.4752615 1.5669774 1.6154662 1.6393651 1.8314657 2.0077511 2.3000266 2.3234583 2.5338504 2.7286082 2.7497270 2.7882619 3.1158582 3.1794704 3.4442074 3.4665608 3.6974833 3.7202576 3.8084752 3.9184809 3.9490691 3.9970038 4.0336518 4.1676829 4.2309032 4.3431320 4.4931918 4.6327871 4.6811255 4.9347729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.05556 141 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3781590 -0.4778873 -0.4023532 -0.3913611 -0.0087939 0.7900143 0.8243353 0.8594328 0.9071262 1.0191323 1.0324502 1.0398952 1.0446657 1.0631329 1.1369481 1.1770232 1.5074393 1.5826099 1.6263217 1.6569492 1.8598445 1.9493006 2.2936382 2.3345308 2.6231364 2.6659272 2.6739864 2.8079540 3.0681579 3.2642081 3.3637448 3.4287747 3.6215150 3.7022955 3.7527392 3.8534389 3.9436575 3.9939846 4.0766347 4.1426698 4.3018468 4.3313579 4.4970179 4.6211786 4.7035967 4.9941203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.22222 -0.11111 142 MATRIX SIZE 262 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3776634 -0.4748394 -0.4192926 -0.3899171 0.0020518 0.7673679 0.8168688 0.8755408 0.9253240 1.0166085 1.0307883 1.0405778 1.0467958 1.0618362 1.1216469 1.1845977 1.5146728 1.5744643 1.6522647 1.6813660 1.8486683 1.9720824 2.2973253 2.3434744 2.6018862 2.6194031 2.7013518 2.8631196 3.0161177 3.2607731 3.3616973 3.4080578 3.5257299 3.6193361 3.6787312 3.7898851 3.9184406 4.0387445 4.0992839 4.1976633 4.3023004 4.4154533 4.5296534 4.5937786 4.7915375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.27778 -0.16667 143 MATRIX SIZE 260 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3774601 -0.4672541 -0.4393208 -0.3860087 0.0194191 0.7410496 0.8035825 0.8800928 0.9475729 1.0144157 1.0281351 1.0412855 1.0490496 1.0616230 1.1067479 1.1995729 1.4736550 1.6013834 1.6306776 1.7315531 1.8324691 2.0449632 2.2819515 2.3561617 2.5537658 2.6066285 2.7267926 2.9405317 2.9926520 3.1831591 3.3685053 3.3957600 3.4593017 3.5328990 3.6637147 3.7687568 3.8866859 4.0164139 4.1035416 4.2265276 4.3718126 4.5395931 4.5623669 4.6032527 4.8835624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.22222 144 MATRIX SIZE 259 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3775738 -0.4611290 -0.4538455 -0.3801326 0.0405439 0.7129826 0.7853656 0.8725471 0.9693141 1.0118504 1.0239488 1.0419843 1.0517305 1.0629461 1.0940772 1.2266090 1.4296263 1.5957278 1.6138530 1.7746684 1.8528390 2.1188999 2.2263556 2.3736469 2.5431657 2.6331764 2.7029646 2.9778492 3.0280541 3.0887646 3.3342758 3.4115869 3.4183473 3.5077309 3.6437795 3.8209976 3.8375300 4.0225167 4.1119204 4.1960448 4.4653088 4.5612446 4.6242535 4.7141824 4.9243383 4.9980779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.11111 0.00000 145 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3777346 -0.4794278 -0.3963300 -0.3963142 -0.0300431 0.8156521 0.8308813 0.8880696 0.8896673 1.0188917 1.0330374 1.0418452 1.0435878 1.0612734 1.1524389 1.1724855 1.5096888 1.5869305 1.6293816 1.6809609 1.8357389 1.9076115 2.3220504 2.3418019 2.6152577 2.6234262 2.6524639 2.7360021 3.1298114 3.2951892 3.3554956 3.5037924 3.6899033 3.7220493 3.7847337 3.8799856 3.9300770 3.9763137 3.9818488 4.0347324 4.2240552 4.3308342 4.4802731 4.5862655 4.5943137 4.9800411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.16667 -0.05556 146 MATRIX SIZE 260 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3774110 -0.4767247 -0.4090622 -0.3953408 -0.0220291 0.7970671 0.8282397 0.8989804 0.9031646 1.0172915 1.0330681 1.0419717 1.0451476 1.0603539 1.1382852 1.1770958 1.5354252 1.5794588 1.6327252 1.6826186 1.8375733 1.9234550 2.3234277 2.3628817 2.5593283 2.5810558 2.7111148 2.7801747 3.1192193 3.2151948 3.4159106 3.4579054 3.5939537 3.6929589 3.7148256 3.8596661 3.8877861 3.9823969 4.0277726 4.0785282 4.2981284 4.3351196 4.4905281 4.5690287 4.6742930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 259 1 allocate phsc 0.0 MB dimensions 259 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1158.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.22222 -0.11111 147 MATRIX SIZE 259 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3773157 -0.4708461 -0.4262235 -0.3917744 -0.0044373 0.7714424 0.8192259 0.8961427 0.9237227 1.0159232 1.0315439 1.0417037 1.0468693 1.0603478 1.1222691 1.1839371 1.5237839 1.5696514 1.6633533 1.6824305 1.8245494 1.9887262 2.3067781 2.3730661 2.5298085 2.5786973 2.7378745 2.8514440 3.0823849 3.1777578 3.4099143 3.4137930 3.5127428 3.6095119 3.6940668 3.8275528 3.8413599 3.9807084 4.0781526 4.1989129 4.3003219 4.4279526 4.5337643 4.5625623 4.7911364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.11111 0.00000 148 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3773365 -0.4799151 -0.3988241 -0.3980001 -0.0371802 0.8183856 0.8326847 0.8873493 0.9096108 1.0177266 1.0343597 1.0428926 1.0441986 1.0599563 1.1531616 1.1730041 1.5229294 1.5947182 1.6291953 1.6943726 1.8394879 1.8679143 2.3477720 2.3699907 2.5537097 2.5631726 2.7079127 2.7197953 3.1286628 3.2352909 3.4839627 3.5116206 3.6458959 3.7337402 3.7391981 3.8996715 3.9155234 3.9606928 3.9694058 3.9720513 4.2216899 4.3269284 4.4750767 4.5516039 4.5800086 4.9889256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 258 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 258 128 allocate hpanel 0.3 MB dimensions 258 128 allocate spanelus 0.3 MB dimensions 258 128 allocate slen 0.3 MB dimensions 258 128 allocate x2 0.3 MB dimensions 258 128 allocate legendre 3.3 MB dimensions 258 13 128 allocate al,bl (row) 0.1 MB dimensions 258 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 258 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 258 1 allocate phsc 0.0 MB dimensions 258 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1144.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.44444 0.22222 0.00000 149 MATRIX SIZE 258 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3844644 -0.4562294 -0.3710736 -0.3494454 0.0621151 0.6611264 0.7473607 0.8001239 0.9464086 1.0279665 1.0311935 1.0606149 1.0712122 1.0873954 1.1140819 1.2098230 1.3632842 1.3871269 1.4360694 1.5574219 1.7438644 2.1813447 2.2846448 2.5080033 2.6592827 2.9083225 2.9093951 3.0809422 3.0971419 3.1204193 3.2124277 3.6835103 3.7420413 3.9006690 3.9010934 3.9891637 4.0532128 4.1465368 4.1907693 4.2293601 4.3358578 4.4267588 4.4858719 4.6280451 4.6633351 4.7710005 4.8372523 4.8549532 4.9218723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.27778 -0.05556 150 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3828776 -0.4738857 -0.3796697 -0.3521831 0.0757102 0.6559855 0.7352730 0.8010811 0.9528734 1.0226299 1.0264715 1.0594677 1.0629326 1.0811390 1.1029516 1.2279371 1.4013057 1.4202568 1.4773035 1.6327655 1.7958334 2.1797113 2.2541779 2.4619968 2.6017645 2.8399532 2.8709248 3.0365579 3.0434696 3.0922981 3.2081960 3.6488232 3.7358214 3.8186555 3.9396447 3.9947197 4.0334664 4.0962655 4.1060593 4.1923897 4.3073945 4.4265118 4.5185028 4.6232845 4.7071949 4.8605658 4.8850763 4.9130667 4.9728593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.33333 -0.11111 151 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3813797 -0.4899994 -0.3857012 -0.3561156 0.0867812 0.6506281 0.7299038 0.7962366 0.9641758 1.0176940 1.0225201 1.0548435 1.0609125 1.0756709 1.0930026 1.2486885 1.4247930 1.4599388 1.5196938 1.7173983 1.8436492 2.0926540 2.2796457 2.4284209 2.5811337 2.7558789 2.8269084 2.9620885 3.0269249 3.1267560 3.2261157 3.5730635 3.6609640 3.7108561 3.8015158 3.9867699 4.0581720 4.0851771 4.1201692 4.2743965 4.3252848 4.3996155 4.5392724 4.6170692 4.7187503 4.8774575 4.9386974 4.9660963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.38889 -0.16667 152 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3801535 -0.5027912 -0.3892817 -0.3603122 0.0947742 0.6443673 0.7322371 0.7873048 0.9779706 1.0130167 1.0195213 1.0504622 1.0609298 1.0717547 1.0852862 1.2744469 1.4160501 1.4968636 1.5794919 1.7966820 1.8871338 2.0187369 2.2445865 2.4006614 2.6090136 2.7078778 2.7815982 2.8862099 3.0601273 3.1774825 3.2466376 3.4727528 3.5546466 3.5965397 3.6962542 3.9776651 4.0424622 4.0961544 4.1604585 4.2992069 4.3519181 4.4418340 4.5724440 4.6316613 4.7189643 4.8305907 4.9566877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.44444 -0.22222 153 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3793507 -0.5109737 -0.3909461 -0.3635992 0.0995528 0.6391815 0.7392995 0.7769229 0.9909923 1.0080078 1.0176906 1.0479247 1.0609030 1.0695499 1.0806393 1.3060356 1.3864502 1.5224262 1.6426603 1.8456340 1.9246752 1.9633371 2.2200237 2.3381175 2.6229677 2.7464624 2.7522329 2.8279047 3.1085026 3.2298229 3.2602755 3.3739559 3.4301079 3.5402745 3.6281990 3.9725321 4.0332941 4.1054207 4.2096176 4.2675535 4.3360297 4.5004688 4.6026290 4.6635171 4.7678814 4.7755342 4.9656757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.50000 -0.27778 154 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3790716 -0.5137852 -0.3913858 -0.3648612 0.1011375 0.6371929 0.7441174 0.7711075 0.9995421 1.0026008 1.0170692 1.0470346 1.0608094 1.0687938 1.0790853 1.3336799 1.3579284 1.5318425 1.6741119 1.8532051 1.9414335 1.9444672 2.2281859 2.2912153 2.6250019 2.7354470 2.7959586 2.7981427 3.1320876 3.2424051 3.3032725 3.3032975 3.3764046 3.5185798 3.6023821 3.9707891 4.0294772 4.1140623 4.2217815 4.2873590 4.2907670 4.5435565 4.5822164 4.6893540 4.7344762 4.8159663 4.9858102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 599.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.55556 0.22222 0.00000 155 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3823059 -0.4703499 -0.3818665 -0.3616559 0.0570100 0.6834491 0.7582926 0.8083872 0.9385937 1.0244456 1.0305821 1.0515068 1.0564330 1.0792429 1.1170823 1.1995544 1.4052955 1.4738365 1.4971580 1.5964674 1.8119956 2.1806836 2.2677656 2.4429380 2.5047130 2.8851745 2.9344487 2.9923985 3.0037028 3.0574678 3.2311697 3.6937618 3.7140411 3.8458793 3.8788033 3.9704642 4.0051203 4.0473890 4.1210189 4.1882928 4.3077538 4.4519475 4.5894040 4.6319613 4.7316367 4.8532391 4.9009922 4.9492708 4.9621530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.61111 0.27778 -0.05556 156 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3809305 -0.4815939 -0.3907929 -0.3657059 0.0623622 0.6869135 0.7532016 0.8103350 0.9477551 1.0197892 1.0280057 1.0475836 1.0552671 1.0746210 1.1059045 1.2149238 1.4341053 1.5077242 1.5199676 1.6760325 1.8528837 2.0878882 2.2820748 2.4286111 2.5163278 2.8279442 2.8716167 2.9229595 2.9834213 3.0952599 3.2097938 3.6010787 3.6544284 3.7858562 3.8286999 3.9394331 3.9895630 4.0402259 4.1138356 4.2438417 4.2966389 4.4617224 4.5863003 4.6522721 4.7444976 4.9316649 4.9471104 4.9889182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.11111 157 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3797513 -0.4908580 -0.3977332 -0.3702553 0.0682719 0.6808662 0.7596407 0.8068187 0.9615386 1.0152466 1.0256012 1.0441679 1.0564298 1.0707395 1.0956615 1.2336419 1.4352191 1.5423309 1.5554602 1.7533470 1.8965896 2.0079114 2.2521700 2.4076582 2.6024076 2.7321124 2.8203236 2.8450295 3.0167809 3.1565024 3.2160168 3.4920129 3.5820790 3.6401158 3.7263949 3.8925508 3.9636766 4.0887356 4.2129844 4.3055080 4.3427195 4.4569483 4.5502361 4.6566259 4.7492983 4.9178513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.38889 -0.16667 158 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3789132 -0.4971869 -0.4031587 -0.3734135 0.0741643 0.6704529 0.7707586 0.8003666 0.9769027 1.0104381 1.0234526 1.0424310 1.0579980 1.0681274 1.0871929 1.2592269 1.4051031 1.5635078 1.6124219 1.8070924 1.9261245 1.9625373 2.2325564 2.3758767 2.6594108 2.6876473 2.7765500 2.7992998 3.0709545 3.2134844 3.2317760 3.3853313 3.4957757 3.5264811 3.6435568 3.8613301 3.9467797 4.1221647 4.2771233 4.3425059 4.3716694 4.4938885 4.5114122 4.6878406 4.7593072 4.8912710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 269 1 allocate phsc 0.0 MB dimensions 269 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.44444 -0.22222 159 MATRIX SIZE 269 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3785200 -0.5000676 -0.4072779 -0.3737617 0.0793565 0.6612979 0.7729163 0.7999074 0.9905450 1.0043985 1.0217916 1.0421026 1.0596328 1.0670285 1.0813809 1.2935928 1.3645657 1.5681018 1.6519544 1.8198593 1.9195365 1.9854339 2.2564288 2.3142855 2.6457965 2.6932370 2.7384800 2.8328391 3.1081914 3.2170399 3.2613737 3.3156209 3.4247112 3.5149026 3.5763886 3.8492282 3.9382850 4.1539414 4.2650723 4.3425463 4.3922904 4.4814782 4.5361110 4.7320795 4.8034198 4.8762469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 817.77 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.27778 160 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3786204 -0.4994889 -0.4093586 -0.3711634 0.0831641 0.6557599 0.7618101 0.8081773 0.9954598 1.0011024 1.0208965 1.0430386 1.0610515 1.0676035 1.0790905 1.3234453 1.3376150 1.5540633 1.6333056 1.8358864 1.9300503 1.9932819 2.2500824 2.3256284 2.6448034 2.6889516 2.7459535 2.8244693 3.0721023 3.2179079 3.2871807 3.3047859 3.4412475 3.5461388 3.5779198 3.8528217 3.9400730 4.1630382 4.2397928 4.3030158 4.3721424 4.5160972 4.5731063 4.7092995 4.8125503 4.8860884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.55556 -0.33333 161 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3792023 -0.4959055 -0.4081353 -0.3664866 0.0849890 0.6541382 0.7477852 0.8149586 0.9838552 1.0083339 1.0210411 1.0451434 1.0614408 1.0696883 1.0809383 1.2925756 1.3791325 1.5253878 1.5797195 1.8392469 1.9414365 1.9778421 2.2444137 2.3936831 2.6618803 2.6674491 2.7771349 2.8028753 3.0196404 3.1686211 3.2747550 3.3970263 3.5429202 3.5571357 3.6869371 3.8691820 3.9530306 4.1298589 4.1979064 4.2935667 4.3405174 4.5115422 4.5865691 4.6798211 4.7689596 4.9140423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.61111 -0.38889 162 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3801930 -0.4900409 -0.4026421 -0.3609585 0.0844033 0.6551261 0.7361720 0.8165632 0.9710483 1.0138576 1.0221932 1.0487575 1.0609506 1.0731961 1.0863788 1.2674925 1.4099592 1.4891015 1.5299094 1.7920868 1.8938219 2.0269706 2.2728521 2.4517933 2.5853615 2.7300669 2.7824041 2.8798121 2.9811905 3.1213617 3.2415900 3.5109788 3.5899009 3.7022751 3.8123442 3.8966585 3.9712843 4.0817002 4.1403937 4.2675135 4.3576234 4.3760145 4.6148286 4.6674098 4.7607741 4.9489922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.44444 163 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3814702 -0.4825642 -0.3927996 -0.3558300 0.0812417 0.6561979 0.7312131 0.8119556 0.9600093 1.0184784 1.0240849 1.0540864 1.0606314 1.0773918 1.0940697 1.2468024 1.4135884 1.4528696 1.5006970 1.7131007 1.8437043 2.0983222 2.2821794 2.5048619 2.5220643 2.8059998 2.8175181 2.9632596 2.9821696 3.0926775 3.2124919 3.6272403 3.6288997 3.8544840 3.9237845 3.9472521 3.9694373 4.0390519 4.1132272 4.2003226 4.2810760 4.3994565 4.5953443 4.6501544 4.7443784 4.9383464 4.9546518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.22222 0.00000 164 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3803037 -0.4773629 -0.3917576 -0.3759609 0.0367305 0.7280919 0.7796044 0.8173792 0.9300079 1.0215669 1.0328366 1.0413749 1.0495583 1.0717389 1.1200909 1.1930060 1.4463761 1.5371405 1.5596379 1.6365782 1.8544595 2.0751899 2.2856713 2.3939254 2.4825054 2.8402741 2.8659228 2.9109392 2.9698358 3.0840782 3.2687749 3.6272773 3.6287048 3.7397497 3.8709394 3.9241775 3.9482128 4.0159664 4.0528930 4.2940630 4.2953910 4.4287258 4.5576074 4.7131854 4.7510138 4.8808228 4.9533116 4.9814448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.27778 -0.05556 165 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3792434 -0.4818987 -0.4012392 -0.3812099 0.0397280 0.7207885 0.7923835 0.8198707 0.9419336 1.0173173 1.0313900 1.0385853 1.0514175 1.0684867 1.1085372 1.2064537 1.4588119 1.5443162 1.5903130 1.7065956 1.8928145 1.9996330 2.2620938 2.3757058 2.5786712 2.7576538 2.7867617 2.9123747 2.9470350 3.1558177 3.2414375 3.5171331 3.5641888 3.6983509 3.7292487 3.8820172 3.9116102 4.0694808 4.1294133 4.3048996 4.3248853 4.4458021 4.5762078 4.6619759 4.7649938 4.9593118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.33333 -0.11111 166 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3784464 -0.4840809 -0.4113738 -0.3844190 0.0462796 0.7048251 0.8059387 0.8206986 0.9581640 1.0129584 1.0290043 1.0382050 1.0537574 1.0659661 1.0977293 1.2236210 1.4345957 1.5790534 1.6109720 1.7626977 1.8990895 1.9828204 2.2471659 2.3657426 2.6646429 2.6777406 2.7220504 2.8711211 3.0013995 3.2189956 3.2410580 3.4172212 3.5045710 3.5746258 3.6509678 3.7999553 3.8891975 4.1190699 4.2478187 4.3072496 4.3578673 4.4663765 4.5773235 4.6632731 4.7662518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.38889 -0.16667 167 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3780108 -0.4842220 -0.4212132 -0.3839526 0.0549397 0.6886778 0.8010027 0.8308039 0.9752946 1.0078870 1.0265621 1.0388715 1.0563912 1.0647143 1.0885366 1.2492182 1.3929583 1.6071700 1.6235923 1.7828794 1.8899639 2.0244083 2.2639601 2.3319023 2.6396077 2.6670832 2.6932667 2.8886422 3.0660662 3.2004492 3.2501388 3.3596448 3.4662491 3.5078207 3.5940349 3.7459196 3.8794952 4.1532685 4.2584452 4.3270933 4.3421412 4.5605945 4.5825650 4.7024301 4.7797464 4.9875920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.44444 -0.22222 168 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3779904 -0.4838577 -0.4273332 -0.3802219 0.0641999 0.6752398 0.7868018 0.8387400 0.9899673 1.0009700 1.0244247 1.0399076 1.0591975 1.0650402 1.0818961 1.2855965 1.3520303 1.5925011 1.6209599 1.7978839 1.9078356 2.0633934 2.2515161 2.3296967 2.6283972 2.6570367 2.6865650 2.9087131 3.0547085 3.1990082 3.2478212 3.3282146 3.4549954 3.5434730 3.5684922 3.7366923 3.8808810 4.1454439 4.2265343 4.2845045 4.4123022 4.5527598 4.6656436 4.6926894 4.8523695 4.9224982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.50000 -0.27778 169 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3783877 -0.4850723 -0.4261429 -0.3743015 0.0727667 0.6655269 0.7689950 0.8391907 0.9915179 1.0009214 1.0229874 1.0414889 1.0614001 1.0670007 1.0790757 1.3178367 1.3305809 1.5618099 1.5852891 1.8315664 1.9258749 2.0531814 2.2236456 2.3813769 2.6244476 2.6754802 2.7144204 2.8610158 2.9893841 3.1977644 3.2973374 3.3159185 3.5198722 3.5365725 3.6376556 3.7817422 3.8894689 4.0978153 4.1988119 4.2852106 4.4270543 4.5710395 4.6220751 4.6886444 4.8277893 4.9933954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.55556 -0.33333 170 MATRIX SIZE 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3791534 -0.4878353 -0.4170933 -0.3674397 0.0796849 0.6593340 0.7507417 0.8314968 0.9807839 1.0085195 1.0223103 1.0442623 1.0616604 1.0700289 1.0810085 1.2904750 1.3759498 1.5250078 1.5497951 1.8374598 1.9436614 1.9943280 2.2502164 2.4221473 2.6239775 2.7106496 2.7411988 2.8273994 2.9623215 3.1493344 3.2799529 3.4068475 3.5465707 3.6519795 3.7060842 3.8544414 3.9009565 4.0882471 4.1444796 4.3184619 4.3800560 4.4598414 4.6382966 4.6769306 4.8044241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.22222 0.00000 171 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3786902 -0.4780814 -0.3996504 -0.3906291 0.0127328 0.7589344 0.8253198 0.8270147 0.9225193 1.0187720 1.0343755 1.0364347 1.0472714 1.0656279 1.1226843 1.1896620 1.4828362 1.5544796 1.6324025 1.6620994 1.8764727 1.9826589 2.2734289 2.3444466 2.5901998 2.7259147 2.7265306 2.8704265 3.0107743 3.1963581 3.3122632 3.4653545 3.5706337 3.6967302 3.7876266 3.8894541 3.9229123 4.0248003 4.0375519 4.2632442 4.2940592 4.4074891 4.5352243 4.7063638 4.7305503 4.9128354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.27778 -0.05556 172 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3780062 -0.4762470 -0.4116221 -0.3948889 0.0186876 0.7395661 0.8262217 0.8484504 0.9371036 1.0151483 1.0321430 1.0373104 1.0498711 1.0634810 1.1105298 1.2017912 1.4718884 1.5575513 1.6516179 1.7159166 1.8715473 1.9833876 2.2623495 2.3503659 2.6467953 2.6654857 2.6749124 2.9170667 2.9757450 3.2613568 3.2822198 3.3981451 3.4924994 3.6350805 3.6734958 3.8387672 3.8659166 4.0857354 4.1321682 4.2244025 4.3217482 4.4623312 4.5696637 4.6847244 4.7774925 4.9681415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.33333 -0.11111 173 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3776053 -0.4712837 -0.4281528 -0.3937971 0.0298354 0.7182680 0.8206330 0.8617757 0.9555946 1.0112118 1.0300762 1.0383655 1.0527156 1.0622278 1.0990889 1.2181499 1.4308126 1.5876103 1.6516143 1.7475026 1.8584211 2.0361066 2.2601261 2.3518813 2.5970375 2.6216811 2.7116401 2.9643843 2.9883628 3.2346406 3.2708990 3.3871552 3.4332287 3.5519451 3.6159924 3.7709898 3.8380795 4.0981928 4.1707592 4.2599740 4.3551149 4.5390547 4.6086193 4.6807006 4.8273280 4.9980887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.38889 -0.16667 174 MATRIX SIZE 261 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3775367 -0.4657181 -0.4427215 -0.3892326 0.0438625 0.6979005 0.8084408 0.8646148 0.9742580 1.0062460 1.0277285 1.0390649 1.0559079 1.0624689 1.0892762 1.2443453 1.3870873 1.6064164 1.6321855 1.7603915 1.8792064 2.1019432 2.2279956 2.3609802 2.5714493 2.6221742 2.6969217 2.9837283 3.0535326 3.1448775 3.2700112 3.3692720 3.4286449 3.5109583 3.5957093 3.7452667 3.8352866 4.0492658 4.2037430 4.3241721 4.3461186 4.6188514 4.6668237 4.7027678 4.8588439 4.9477701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.44444 -0.22222 175 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3778087 -0.4720166 -0.4406743 -0.3823381 0.0587021 0.6800491 0.7904930 0.8566500 0.9897508 0.9995178 1.0252272 1.0397222 1.0592163 1.0642759 1.0820972 1.2828386 1.3491898 1.5987836 1.5997681 1.7927797 1.9056002 2.1458252 2.1733263 2.3764611 2.5823541 2.6587600 2.6774063 2.9735629 2.9870369 3.1941144 3.2438048 3.3474879 3.4984771 3.5044429 3.5630943 3.7848837 3.8400618 4.0357162 4.2295364 4.2812376 4.4244235 4.6167797 4.6343536 4.7842090 4.8651428 4.8908343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.22222 0.00000 176 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3776465 -0.4751249 -0.4047236 -0.4028033 -0.0053231 0.7714945 0.8306559 0.8785810 0.9175291 1.0165978 1.0324024 1.0398032 1.0469733 1.0614275 1.1243492 1.1883365 1.5115236 1.5528722 1.6706526 1.6796138 1.8499280 1.9557514 2.2878514 2.3546139 2.6052073 2.6104561 2.6921624 2.8402651 3.0656172 3.2981822 3.3273012 3.3641043 3.5389079 3.6831478 3.7157813 3.8402186 3.9188935 4.0313687 4.0383384 4.1171974 4.2972150 4.4244113 4.5213571 4.6623510 4.7031334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.47 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.27778 -0.05556 177 MATRIX SIZE 262 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3773534 -0.4690170 -0.4213473 -0.4018770 0.0065154 0.7480161 0.8306781 0.8864118 0.9344038 1.0138858 1.0320574 1.0398741 1.0495331 1.0604312 1.1115287 1.1998202 1.4768146 1.5602332 1.6831813 1.7114463 1.8350101 2.0048459 2.2777838 2.3744947 2.5555392 2.5782561 2.7325215 2.9020244 3.0610150 3.2350953 3.3034703 3.3768097 3.4668892 3.6136533 3.6727468 3.7888252 3.8746699 4.0130697 4.1016196 4.1776788 4.3315626 4.4867448 4.5715792 4.6607381 4.7919682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.47 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.11111 178 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3773154 -0.4602417 -0.4407680 -0.3968129 0.0238616 0.7227347 0.8234260 0.8814892 0.9546441 1.0106070 1.0304086 1.0394901 1.0525207 1.0607199 1.0995291 1.2164464 1.4294851 1.5855131 1.6652528 1.7357555 1.8481537 2.0662644 2.2507295 2.3803434 2.5387108 2.5876547 2.7265096 2.9812021 3.0369842 3.1913837 3.2868887 3.3684864 3.4137608 3.5421358 3.6555059 3.7609741 3.8348245 3.9944808 4.1632152 4.2600218 4.3560477 4.5636424 4.6375953 4.6546723 4.8805644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 261 1 allocate phsc 0.0 MB dimensions 261 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 592.65 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.22222 0.00000 179 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3772857 -0.4731160 -0.4078749 -0.4064709 -0.0119192 0.7753169 0.8325250 0.8995253 0.9158015 1.0158071 1.0331511 1.0412955 1.0470797 1.0598704 1.1249109 1.1880468 1.5283486 1.5428380 1.6716047 1.6954153 1.8285570 1.9570149 2.3066591 2.3820889 2.5483875 2.5501094 2.7352380 2.8291077 3.1417205 3.1752039 3.3531411 3.4397770 3.5216226 3.6803707 3.6865688 3.8214956 3.9340149 3.9707982 4.0394964 4.0832354 4.2992487 4.4314641 4.5175021 4.6391929 4.6915976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 262 1 allocate phsc 0.0 MB dimensions 262 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.47 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 180 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3797721 -0.4843223 -0.4033682 -0.3713056 0.0625381 0.6861583 0.7623481 0.8218173 0.9567077 1.0156433 1.0275912 1.0426528 1.0563780 1.0713206 1.0968735 1.2330238 1.4296793 1.5288077 1.5424234 1.7494497 1.8987090 2.0179865 2.2681889 2.4159388 2.5630284 2.7798905 2.8108816 2.8683406 2.9775167 3.1422209 3.1788417 3.5486842 3.5516660 3.7581756 3.7734409 3.8586603 3.9336658 4.0840034 4.1115728 4.2987548 4.3193559 4.4661503 4.6248606 4.6274375 4.7908495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.72222 0.38889 -0.05556 181 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3788252 -0.4854645 -0.4130610 -0.3777996 0.0634779 0.6795168 0.7795401 0.8270938 0.9692507 1.0105573 1.0270906 1.0396679 1.0582984 1.0680738 1.0887919 1.2534499 1.4009786 1.5581819 1.5756169 1.8007967 1.9231007 1.9943153 2.2424392 2.3876411 2.6394905 2.7047221 2.7494866 2.8416660 3.0101997 3.1628887 3.2263892 3.4361027 3.5046281 3.6147398 3.7000674 3.8138907 3.8741909 4.1239314 4.1954502 4.3381124 4.4137237 4.4604025 4.5651705 4.6555201 4.8054117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.44444 -0.11111 182 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3782056 -0.4856688 -0.4190561 -0.3830314 0.0644477 0.6735880 0.7964977 0.8262284 0.9829074 1.0039737 1.0266682 1.0384888 1.0603303 1.0657606 1.0827179 1.2796940 1.3576865 1.5971308 1.6047887 1.8039778 1.9129565 2.0291586 2.2390327 2.3531928 2.6428964 2.6768109 2.7002657 2.8714525 3.0619887 3.1897098 3.2672795 3.3340763 3.4712373 3.5064193 3.6170211 3.7958629 3.8188174 4.1957282 4.2561228 4.3343974 4.4040049 4.5090288 4.5630747 4.6927959 4.8135988 4.9863916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 183 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3779902 -0.4856350 -0.4210624 -0.3850487 0.0648464 0.6713501 0.8052368 0.8232078 0.9943883 0.9954273 1.0264989 1.0382725 1.0612675 1.0649598 1.0802915 1.3135207 1.3160507 1.6089297 1.6266383 1.7887838 1.9146072 2.0423441 2.2694617 2.3106566 2.6393452 2.6588400 2.6854254 2.9048786 3.0964536 3.2113527 3.2510147 3.2896008 3.4496255 3.5186957 3.5463721 3.7938464 3.7968295 4.2507250 4.2851195 4.3017234 4.3844948 4.5007088 4.5812839 4.7430347 4.8467500 4.9128608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.77778 0.33333 0.00000 184 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3784100 -0.4789219 -0.4117808 -0.3897810 0.0403592 0.7089029 0.8146587 0.8307359 0.9527784 1.0129466 1.0325247 1.0353785 1.0539713 1.0657420 1.0990876 1.2241370 1.4324009 1.5504209 1.6220804 1.7580644 1.8970215 1.9982254 2.2447276 2.3629563 2.6467493 2.6959641 2.7087327 2.9164279 2.9760587 3.1853176 3.2319253 3.4634112 3.4744803 3.6291831 3.6804138 3.7854305 3.9052332 4.0706762 4.1724883 4.3178485 4.3639702 4.4898250 4.6068960 4.6281705 4.8174906 4.9747417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.38889 -0.05556 185 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3778276 -0.4740134 -0.4222229 -0.3964977 0.0440284 0.6959361 0.8310385 0.8377362 0.9669860 1.0074344 1.0317724 1.0354723 1.0569492 1.0634952 1.0905306 1.2445800 1.3892639 1.5757787 1.6452947 1.7718416 1.8869311 2.0466121 2.2294254 2.3597461 2.6203706 2.6632205 2.6895545 2.9370973 3.0325214 3.1724614 3.2765330 3.3791861 3.4331198 3.5401475 3.6116721 3.7435259 3.8408107 4.1111884 4.2160489 4.3018596 4.4561182 4.5166208 4.6106065 4.6659271 4.8369123 4.9704005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.44444 -0.11111 186 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3775675 -0.4693988 -0.4317326 -0.3978537 0.0490991 0.6856323 0.8299947 0.8469414 0.9817636 1.0001367 1.0305975 1.0363651 1.0599317 1.0625319 1.0838780 1.2719527 1.3449566 1.6001917 1.6509403 1.7589688 1.9008124 2.0868322 2.2269112 2.3507993 2.5896646 2.6406539 2.6809882 2.9777518 3.0881957 3.1906850 3.2283859 3.3299960 3.4196119 3.4961294 3.5845713 3.7229020 3.7913200 4.1536033 4.1917779 4.3419586 4.4300752 4.6012792 4.6433569 4.7186365 4.8318664 4.9116165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.50000 -0.16667 187 MATRIX SIZE 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3776621 -0.4702980 -0.4338917 -0.3939078 0.0542942 0.6794908 0.8191593 0.8488683 0.9905879 0.9944021 1.0295745 1.0366766 1.0616092 1.0631789 1.0808931 1.3075053 1.3093934 1.5961452 1.6381292 1.7704942 1.9103403 2.1065895 2.2028262 2.3609882 2.5947934 2.6539106 2.6705145 2.9735320 3.0539375 3.1949858 3.2563603 3.3138767 3.4288573 3.4989262 3.5849561 3.7130203 3.8205740 4.0819141 4.2747970 4.3632051 4.3978943 4.5829813 4.6787214 4.7027549 4.8642131 4.8828260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.55556 -0.22222 188 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3780994 -0.4775823 -0.4260851 -0.3864645 0.0590343 0.6778175 0.8013609 0.8418149 0.9796117 1.0038477 1.0284930 1.0373074 1.0606221 1.0652741 1.0831151 1.2777785 1.3550685 1.5739262 1.6102746 1.8009855 1.9111938 2.0618756 2.2135134 2.3735735 2.6337120 2.6822794 2.6828021 2.9020965 3.0170077 3.1672022 3.2882781 3.3504904 3.4516656 3.5828957 3.5967828 3.7400818 3.8704268 4.0548640 4.2955903 4.3372615 4.4269270 4.5420107 4.5689271 4.6831071 4.8477123 4.9762343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 266 1 allocate phsc 0.0 MB dimensions 266 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.33333 0.00000 189 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3775313 -0.4689303 -0.4171781 -0.4079734 0.0237876 0.7216396 0.8368793 0.8644715 0.9498074 1.0109206 1.0327374 1.0369932 1.0530066 1.0615054 1.1004932 1.2193812 1.4296680 1.5613412 1.6771810 1.7412988 1.8580935 2.0311738 2.2442084 2.3665607 2.5833850 2.6209113 2.7133560 2.9692956 3.0093244 3.2107852 3.3189958 3.3357915 3.4331014 3.5594564 3.6599608 3.7360257 3.8944346 4.0629048 4.1065981 4.2497194 4.3969254 4.5345297 4.5957514 4.7169275 4.8216382 4.9606256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 264 1 allocate phsc 0.0 MB dimensions 264 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.65 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.38889 -0.05556 190 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3773025 -0.4592216 -0.4325133 -0.4096490 0.0328398 0.7043287 0.8397268 0.8704195 0.9655615 1.0055211 1.0324811 1.0372468 1.0565297 1.0604700 1.0914213 1.2403863 1.3832641 1.5771958 1.6840605 1.7396443 1.8756098 2.0825236 2.2232066 2.3783017 2.5472733 2.6045275 2.7095143 3.0350976 3.0497565 3.1911962 3.2516206 3.3488765 3.3861420 3.4767595 3.6575412 3.7010718 3.8536972 4.0428763 4.1047774 4.3173447 4.4754166 4.5830048 4.6381935 4.7353331 4.8642161 4.9271653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 260 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 260 128 allocate hpanel 0.3 MB dimensions 260 128 allocate spanelus 0.3 MB dimensions 260 128 allocate slen 0.3 MB dimensions 260 128 allocate x2 0.3 MB dimensions 260 128 allocate legendre 3.3 MB dimensions 260 13 128 allocate al,bl (row) 0.1 MB dimensions 260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 260 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 260 1 allocate phsc 0.0 MB dimensions 260 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1757.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1171.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.44444 -0.11111 191 MATRIX SIZE 260 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3773480 -0.4525538 -0.4467766 -0.4035704 0.0435424 0.6898382 0.8339448 0.8647748 0.9813096 0.9986041 1.0314769 1.0368723 1.0599718 1.0611188 1.0842895 1.2693944 1.3419261 1.5906299 1.6693646 1.7437544 1.8985963 2.1353390 2.1835504 2.3770425 2.5505407 2.6236867 2.6831138 3.0483416 3.0716144 3.1966699 3.2045876 3.3468120 3.4035184 3.4285526 3.6374090 3.6852871 3.8403989 4.0141498 4.1890026 4.3614714 4.4453683 4.6452702 4.7219784 4.7243132 4.8042952 4.9107656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 263 1 allocate phsc 0.0 MB dimensions 263 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.76 Mflops Seclr4(Backtransform (CPU)) : 0.010 79.54 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 192 MATRIX SIZE 263 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3772280 -0.4624370 -0.4190353 -0.4172708 0.0177693 0.7259087 0.8390684 0.8846618 0.9487227 1.0102179 1.0327348 1.0389395 1.0528279 1.0597771 1.1009387 1.2179304 1.4285167 1.5623139 1.6966088 1.7285832 1.8477678 2.0425245 2.2524922 2.3887923 2.5363973 2.5711279 2.7342112 2.9659463 3.0902716 3.2210717 3.2379472 3.3525378 3.4170705 3.5428927 3.6901898 3.7185844 3.9123329 3.9865622 4.0604072 4.2535179 4.4090230 4.5604041 4.5925111 4.7333547 4.8192595 4.9990082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 268 1 allocate phsc 0.0 MB dimensions 268 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 641.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.88889 0.44444 0.00000 193 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3774231 -0.4615603 -0.4318421 -0.4082578 0.0436315 0.6892794 0.8485620 0.8489726 0.9782608 0.9998286 1.0339805 1.0343597 1.0602849 1.0613684 1.0844589 1.2702834 1.3424086 1.5805955 1.6736458 1.7502774 1.8989901 2.1086539 2.1940394 2.3723425 2.5642618 2.6435742 2.6793881 3.0268504 3.0684563 3.1499491 3.3077524 3.3148607 3.3841702 3.4525700 3.6362095 3.6673386 3.8631733 4.0395633 4.1535563 4.3938695 4.4992270 4.5937868 4.6747879 4.6812959 4.8734413 4.8949145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 265 1 allocate phsc 0.0 MB dimensions 265 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.64 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.94444 0.50000 -0.05556 194 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3772824 -0.4525057 -0.4390401 -0.4133086 0.0436837 0.6868820 0.8526409 0.8550557 0.9898224 0.9899314 1.0338510 1.0351568 1.0604585 1.0619403 1.0818753 1.3021105 1.3022628 1.5849156 1.6843708 1.7380779 1.9062383 2.1386803 2.1751110 2.3766699 2.5431731 2.6505895 2.6575139 3.0632123 3.1073233 3.1562105 3.2613379 3.3130899 3.3734164 3.3994649 3.6408671 3.6737127 3.8435247 4.0691215 4.0796588 4.4433262 4.4847154 4.6837602 4.6978040 4.7285039 4.7629504 4.9153137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 0.3 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 267 1 allocate phsc 0.0 MB dimensions 267 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 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.94 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.44444 0.00000 195 MATRIX SIZE 267 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3771903 -0.4488726 -0.4338218 -0.4229799 0.0380597 0.6933106 0.8515300 0.8676627 0.9777390 0.9982281 1.0339376 1.0362218 1.0597300 1.0602136 1.0849193 1.2678541 1.3393481 1.5765697 1.6973914 1.7321054 1.8968191 2.1205313 2.1903130 2.3859214 2.5279504 2.6203662 2.6846916 3.0915893 3.1045433 3.1427698 3.2909640 3.2974688 3.3625451 3.3843257 3.6439843 3.6985175 3.8953201 4.0081003 4.0348861 4.4124023 4.5576820 4.6103950 4.6815914 4.7526910 4.8210988 4.9146728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 195 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.4 + K-POINTS = 0.0) Maximum WALL clock time: 14.0570201873779 Maximum CPU time: 13.7300000000000