UO 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10756 0.10756 0.10756 0.10756 -0.10756 0.10756 0.10756 0.10756 -0.10756 0.00000 4.64873 4.64873 4.64873 0.00000 4.64873 4.64873 4.64873 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.518640E+00 0.541321E+00 0.785800E-01 -0.239197E+00 0.804997E-01 6 6 6 1 0.222903E+00 -0.338684E+00 -0.244208E+00 -0.376392E+00 0.927764E-01 4 4 4 2 -0.496796E+00 0.593573E-03 0.115802E+00 0.335235E+00 0.194429E-01 3 3 3 3 -0.310033E+00 0.147633E-02 0.382720E+00 0.535643E+00 0.292573E+00 1 1 1 4 0.787716E+00 0.107129E+01 -0.512950E-01 -0.281254E+00 0.345588E-02 0 0 0 5 0.894123E+00 0.165274E+01 -0.345458E-01 -0.250174E+00 0.118938E-02 0 0 0 6 0.977768E+00 0.224800E+01 -0.266026E-01 -0.231535E+00 0.599681E-03 0 0 0 7 0.105100E+01 0.287379E+01 -0.216039E-01 -0.217566E+00 0.348572E-03 0 0 0 8 0.111764E+01 0.353322E+01 -0.181078E-01 -0.206281E+00 0.220183E-03 0 0 0 9 0.117950E+01 0.422659E+01 -0.155121E-01 -0.196796E+00 0.147244E-03 0 0 0 10 0.123764E+01 0.495330E+01 -0.135067E-01 -0.188622E+00 0.102744E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.153173E+00 0.225771E+00 0.486852E+00 -0.243425E+00 0 5 0 1 0.883406E-01 -0.518080E+00 0.985693E+00 0.513269E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.47105 -3.10902 0.00000 LO COEFFICIENT: l,A,B,C 0 0.25188 0.00000 0.85287 LO COEFFICIENT: l,A,B,C 1 0.96346 0.87941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.64652 0.00000 -1.63131 LO COEFFICIENT: l,A,B,C 2 0.85818 3.68161 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91593 0.74198 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)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.205178E+00 0.233082E+00 0.454934E+00 0.518210E+00 0.294005E+00 1 1 1 1 0.393353E+00 -0.604429E-01 -0.344023E+00 -0.487038E+00 0.192716E+00 0 0 0 2 0.794483E+00 0.670589E+00 -0.722239E-01 -0.328257E+00 0.548643E-02 0 0 0 3 0.924657E+00 0.124183E+01 -0.473160E-01 -0.293208E+00 0.185541E-02 0 0 0 4 0.102995E+01 0.187205E+01 -0.351656E-01 -0.270096E+00 0.866717E-03 0 0 0 5 0.112310E+01 0.256653E+01 -0.276891E-01 -0.252348E+00 0.469035E-03 0 0 0 6 0.120820E+01 0.332253E+01 -0.226033E-01 -0.237907E+00 0.278160E-03 0 0 0 7 0.128727E+01 0.413646E+01 -0.189303E-01 -0.225774E+00 0.176032E-03 0 0 0 8 0.136154E+01 0.500495E+01 -0.161655E-01 -0.215362E+00 0.117043E-03 0 0 0 9 0.143184E+01 0.592503E+01 -0.140188E-01 -0.206285E+00 0.809341E-04 0 0 0 10 0.149876E+01 0.689409E+01 -0.123106E-01 -0.198272E+00 0.577897E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.146481E+00 0.514098E+00 0.908114E+00 0.226845E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.97138 0.43810 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42617 0.00000 0.59694 LO COEFFICIENT: l,A,B,C 1 0.89373 1.02188 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= 2.4500000 2.1700000 FRACTIONAL VOLUME WITHIN MT= 0.3065878 0.2130276 ONE/UNIT CELL VOLUME= 0.497700431E-02 LATTICE CONSTANTS ARE: 9.29745 9.29745 9.29745 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.11812 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00751 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00751 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00751 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00751 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00751 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00751 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00751 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00751 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.05338 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.05338 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.05338 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.05338 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.05338 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.05338 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01451 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01451 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01451 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01451 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01451 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01451 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01451 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01451 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01451 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01451 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01451 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01451 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01040 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01040 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01040 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01040 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01040 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01040 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01040 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01040 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01040 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01040 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01040 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01040 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01040 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01040 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01040 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01040 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01040 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01040 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01040 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01040 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01040 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01040 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01040 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01040 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00795 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00795 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00795 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00795 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00795 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00795 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00795 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00795 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00857 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00857 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00857 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00857 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00857 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00857 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.01033 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.01033 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.01033 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.01033 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.01033 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.01033 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.01033 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.01033 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.01033 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.01033 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.01033 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.01033 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.01033 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.01033 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.01033 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.01033 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.01033 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.01033 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.01033 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.01033 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.01033 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.01033 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.01033 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.01033 Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 194 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.1320644 -0.3876684 -0.2445963 -0.2445963 -0.2445963 0.6909720 0.6909720 0.6909720 1.0264786 1.0645474 1.1534602 1.1534602 1.1534602 1.1820163 1.1820163 1.1820163 1.2315665 1.2315665 1.2315665 1.3798005 1.3798005 1.9486195 2.9335187 2.9335187 2.9335187 3.0861291 3.0861291 3.0861291 3.2803340 3.3347575 3.3347575 3.5350157 3.5350157 3.5350157 4.0629309 4.0629309 4.0629309 4.2163000 4.2163000 4.5255727 4.5255727 4.5255727 4.5497462 4.6555487 4.6555487 4.6555487 4.8391167 4.8391167 4.8391167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 194 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1309839 -0.4099098 -0.2455676 -0.2455676 -0.2271888 0.6743519 0.6841227 0.6841227 1.0174392 1.0971533 1.1355227 1.1355227 1.1599464 1.1822403 1.2003080 1.2003080 1.2293149 1.2293149 1.2405746 1.4113607 1.4113607 1.9740628 2.8014443 2.8930762 2.8930762 3.0849536 3.0849536 3.1178663 3.2928732 3.2928732 3.3274726 3.5376551 3.5376551 3.5459680 4.0452827 4.1057066 4.1057066 4.2402550 4.2402550 4.5146321 4.5146321 4.5453560 4.5578909 4.6186858 4.6186858 4.6373648 4.7784726 4.7784726 4.8067713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 196 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1280124 -0.4556960 -0.2482014 -0.2482014 -0.1946639 0.6368602 0.6662768 0.6662768 1.0058020 1.1161749 1.1161749 1.1511677 1.1828565 1.1892055 1.1892055 1.1981340 1.2620237 1.2690509 1.2690509 1.4856409 1.4856409 2.0488038 2.6144617 2.7748868 2.7748868 3.0454874 3.0709890 3.0709890 3.2579012 3.2579012 3.3367366 3.5042016 3.5042016 3.7154578 4.0035111 4.1564730 4.1564730 4.2737795 4.2737795 4.3454514 4.5316974 4.5316974 4.5586309 4.5586309 4.5920310 4.6141244 4.6996461 4.6996461 4.7705374 4.9879539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 193 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1239053 -0.5034045 -0.2517477 -0.2517477 -0.1651876 0.5957280 0.6436919 0.6436919 1.0090444 1.1032143 1.1032143 1.1593353 1.1743295 1.1743295 1.1837117 1.2552151 1.3257887 1.3257887 1.3335688 1.5812760 1.5812760 2.1609130 2.4520286 2.6100806 2.6100806 2.8796984 3.0447655 3.0447655 3.2637190 3.2637190 3.3615427 3.4549425 3.4549425 3.9478964 3.9564093 4.0513196 4.0800423 4.0800423 4.2850155 4.2850155 4.4366168 4.4550959 4.4550959 4.6436588 4.6950774 4.6950774 4.7202943 4.7202943 4.9092143 4.9723817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 752.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 196 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1197415 -0.5430498 -0.2552387 -0.2552387 -0.1438399 0.5607735 0.6228243 0.6228243 1.0294943 1.0952523 1.0952523 1.1607988 1.1643082 1.1643082 1.1847580 1.2540309 1.3821563 1.3821563 1.4699000 1.6862019 1.6862019 2.2199223 2.3953854 2.4396365 2.4396365 2.7117939 3.0147985 3.0147985 3.2757190 3.2757190 3.3890406 3.4281245 3.4281245 3.7739988 3.9167957 3.9702558 3.9702558 4.0734907 4.2318632 4.2318632 4.3843163 4.3843163 4.3994219 4.6887602 4.7910906 4.7910906 4.8715463 4.8715463 4.9295036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 193 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1166562 -0.5689851 -0.2577566 -0.2577566 -0.1313013 0.5376441 0.6084902 0.6084902 1.0575326 1.0909552 1.0909552 1.1591380 1.1591380 1.1625680 1.1852078 1.2378675 1.4250172 1.4250172 1.6030275 1.7844932 1.7844932 2.1335400 2.2963622 2.2963622 2.4664537 2.6440950 2.9888841 2.9888841 3.2777462 3.2777462 3.3195842 3.4316957 3.4316957 3.6575869 3.8882246 3.8906118 3.8906118 4.0013894 4.1729754 4.1729754 4.3414491 4.3414491 4.5401317 4.7132435 4.8793393 4.8793393 4.8992633 4.9219679 4.9219679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 718.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 193 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.1155191 -0.5779886 -0.2586746 -0.2586746 -0.1271997 0.5295634 0.6034089 0.6034089 1.0715709 1.0895482 1.0895482 1.1574777 1.1574777 1.1640782 1.1854120 1.2269606 1.4412764 1.4412764 1.6687447 1.8328325 1.8328325 2.0795566 2.2320779 2.2320779 2.4593678 2.6896677 2.9782659 2.9782659 3.2330297 3.2771776 3.2771776 3.4380277 3.4380277 3.6624717 3.8613554 3.8613554 3.8791613 3.9495122 4.1487434 4.1487434 4.3271324 4.3271324 4.6103683 4.7216012 4.8887271 4.9186005 4.9186005 4.9230373 4.9230373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 194 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1306286 -0.4141743 -0.2495529 -0.2495529 -0.2181313 0.6537237 0.6926576 0.6926576 1.0125503 1.1033902 1.1359415 1.1359415 1.1557818 1.1728111 1.2046153 1.2080004 1.2080004 1.2513605 1.2513605 1.3965291 1.4409771 1.9821006 2.8270805 2.8270805 2.8616462 3.0967181 3.1179473 3.1179473 3.2267927 3.2670595 3.3420550 3.5507501 3.5649586 3.5649586 4.0665510 4.0665510 4.1258477 4.2241372 4.2546093 4.5016083 4.5250269 4.5250269 4.5489056 4.6089941 4.6089941 4.6530464 4.7454395 4.8246335 4.8246335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 494.325 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 195 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1283004 -0.4465388 -0.2547471 -0.2521059 -0.1952570 0.6233358 0.6830115 0.6875614 0.9988578 1.1193718 1.1231535 1.1508526 1.1684105 1.1689293 1.1895287 1.2057224 1.2277667 1.2870813 1.2899174 1.4404221 1.5075330 2.0394966 2.6543737 2.7235930 2.8657331 3.0071947 3.0975335 3.1004510 3.1521840 3.2318094 3.3524682 3.5554282 3.6184092 3.6531431 4.0245985 4.0661721 4.1746081 4.2730607 4.3015291 4.4134418 4.4584123 4.4677653 4.5140747 4.5536292 4.6003233 4.6832150 4.7361010 4.7944313 4.8139872 4.9607947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 190 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 190 128 allocate hpanel 0.2 MB dimensions 190 128 allocate spanelus 0.2 MB dimensions 190 128 allocate slen 0.2 MB dimensions 190 128 allocate x2 0.2 MB dimensions 190 128 allocate legendre 2.4 MB dimensions 190 13 128 allocate al,bl (row) 0.1 MB dimensions 190 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 190 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 190 1 allocate phsc 0.0 MB dimensions 190 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 190 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1245880 -0.4890015 -0.2597333 -0.2541921 -0.1726036 0.5962147 0.6582786 0.6711458 0.9962225 1.1062159 1.1106279 1.1598882 1.1666505 1.1667235 1.1931609 1.2505544 1.2623630 1.3403446 1.3449165 1.5244590 1.5932881 2.1400135 2.4770777 2.5820060 2.7703197 2.9014641 3.0470967 3.0501680 3.0838313 3.2437018 3.3491992 3.5016308 3.6443751 3.8680708 3.9495894 4.0056262 4.1435199 4.1505292 4.3092145 4.3628691 4.3721125 4.4357412 4.5169707 4.5330473 4.6451293 4.6736703 4.6940192 4.7981675 4.8908623 4.9986440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 188 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 188 128 allocate hpanel 0.2 MB dimensions 188 128 allocate spanelus 0.2 MB dimensions 188 128 allocate slen 0.2 MB dimensions 188 128 allocate x2 0.2 MB dimensions 188 128 allocate legendre 2.4 MB dimensions 188 13 128 allocate al,bl (row) 0.1 MB dimensions 188 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 188 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 188 1 allocate phsc 0.0 MB dimensions 188 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 885.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 188 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1204567 -0.5284462 -0.2632059 -0.2582689 -0.1549632 0.5746209 0.6324443 0.6493080 1.0120944 1.0976496 1.1012769 1.1562322 1.1620515 1.1633995 1.1851785 1.2602534 1.3391588 1.4002353 1.4356122 1.6306997 1.6877225 2.2292783 2.3619399 2.4293236 2.6037081 2.7628914 3.0098589 3.0135225 3.0795327 3.2696231 3.3760994 3.4424287 3.5989443 3.8602144 3.8747385 3.9201963 4.0477572 4.0916263 4.2703362 4.3258493 4.3551601 4.3721449 4.4194251 4.6204846 4.6832216 4.7340746 4.8251647 4.8879357 4.9333000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 192 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 192 128 allocate hpanel 0.2 MB dimensions 192 128 allocate spanelus 0.2 MB dimensions 192 128 allocate slen 0.2 MB dimensions 192 128 allocate x2 0.2 MB dimensions 192 128 allocate legendre 2.4 MB dimensions 192 13 128 allocate al,bl (row) 0.1 MB dimensions 192 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 192 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 192 1 allocate phsc 0.0 MB dimensions 192 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 943.718 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 192 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1170187 -0.5573600 -0.2642974 -0.2637175 -0.1433142 0.5577817 0.6168197 0.6282995 1.0407423 1.0924316 1.0947262 1.1495193 1.1592591 1.1627794 1.1824480 1.2535239 1.3878039 1.4420987 1.5595251 1.7415028 1.7817020 2.1394542 2.2990614 2.3874029 2.5021684 2.6548404 2.9657525 2.9755157 3.1486338 3.3083766 3.3733480 3.3804582 3.4861615 3.6523763 3.8174066 3.9280861 3.9616166 4.1067135 4.2117771 4.2750076 4.3000043 4.3395742 4.4876578 4.6828088 4.6899488 4.7994122 4.8983207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1152319 -0.5714316 -0.2689824 -0.2627246 -0.1372819 0.5468728 0.6129712 0.6158284 1.0669419 1.0874310 1.0909426 1.1457967 1.1569664 1.1639970 1.1814930 1.2433006 1.4157910 1.4578570 1.6484908 1.8178619 1.8525134 2.0480518 2.2382727 2.2963110 2.4862375 2.6946286 2.9449050 2.9540406 3.2028512 3.2917507 3.3082795 3.3642277 3.4159804 3.5921940 3.7856160 3.9152762 3.9854421 4.0287516 4.1639080 4.2561541 4.2688080 4.3208902 4.5630492 4.7047370 4.7135130 4.8481345 4.8817358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 243.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 194 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1156057 -0.5687863 -0.2724624 -0.2588876 -0.1368052 0.5455961 0.6062798 0.6274505 1.0633992 1.0885258 1.0897664 1.1476589 1.1571982 1.1637300 1.1809140 1.2475336 1.4187437 1.4411310 1.6227324 1.8069643 1.8384181 2.0666646 2.2768069 2.2999498 2.4911118 2.6743976 2.9521273 2.9561538 3.2167808 3.2292854 3.3520891 3.3796617 3.4304729 3.6237413 3.7746578 3.9196834 3.9583478 4.0640367 4.1800007 4.2669893 4.2686175 4.3233303 4.5275315 4.7071988 4.7224057 4.8229790 4.8522929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1180328 -0.5498714 -0.2729869 -0.2537548 -0.1426596 0.5562018 0.6095289 0.6474756 1.0355056 1.0915963 1.0955317 1.1539107 1.1604274 1.1629173 1.1805218 1.2620187 1.3934480 1.3976493 1.5129326 1.7353087 1.7378561 2.1697212 2.3339758 2.4501254 2.4726979 2.6731653 2.9817414 2.9845483 3.1532356 3.2108691 3.3663025 3.4893462 3.5133458 3.7297699 3.8026122 3.9348677 3.9618305 4.1441199 4.2438937 4.2887576 4.2956321 4.3506750 4.4336292 4.6451297 4.7179814 4.7604140 4.8025710 4.9891122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 190 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 190 128 allocate hpanel 0.2 MB dimensions 190 128 allocate spanelus 0.2 MB dimensions 190 128 allocate slen 0.2 MB dimensions 190 128 allocate x2 0.2 MB dimensions 190 128 allocate legendre 2.4 MB dimensions 190 13 128 allocate al,bl (row) 0.1 MB dimensions 190 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 190 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 190 1 allocate phsc 0.0 MB dimensions 190 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 685.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 190 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1218257 -0.5174451 -0.2700413 -0.2486840 -0.1560934 0.5783334 0.6223160 0.6704532 1.0103406 1.0968256 1.1033260 1.1627039 1.1638962 1.1668347 1.1807446 1.2683809 1.3332140 1.3412051 1.4032888 1.6176876 1.6454185 2.2136513 2.3519271 2.5418088 2.6351541 2.8016471 3.0260388 3.0299997 3.0894513 3.2113396 3.3340415 3.5287888 3.6140990 3.8785504 3.9422599 3.9818456 4.0233820 4.1081790 4.2779118 4.3204109 4.3373000 4.3915675 4.4671449 4.5397371 4.7004443 4.7016783 4.7583071 4.8457536 4.9059658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 192 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 192 128 allocate hpanel 0.2 MB dimensions 192 128 allocate spanelus 0.2 MB dimensions 192 128 allocate slen 0.2 MB dimensions 192 128 allocate x2 0.2 MB dimensions 192 128 allocate legendre 2.4 MB dimensions 192 13 128 allocate al,bl (row) 0.1 MB dimensions 192 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 192 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 192 1 allocate phsc 0.0 MB dimensions 192 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 707.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 943.718 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 192 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1259386 -0.4767252 -0.2637682 -0.2450611 -0.1776555 0.6095486 0.6423706 0.6888570 1.0004769 1.1066911 1.1122931 1.1627188 1.1738093 1.1766722 1.1860391 1.2286997 1.2703558 1.2847167 1.3298784 1.5115097 1.5539190 2.1035371 2.5035588 2.6743707 2.8213099 2.9327586 3.0223912 3.1005495 3.1081651 3.2427284 3.2983027 3.5532576 3.6275420 3.8044333 3.9714799 4.0750424 4.1243732 4.2589478 4.3228283 4.3239025 4.3954056 4.4486056 4.4509065 4.6044636 4.6133708 4.6877686 4.7253873 4.7480604 4.8104023 4.9153990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 494.325 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 195 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1292776 -0.4362176 -0.2547489 -0.2439122 -0.2049637 0.6452447 0.6651488 0.6941960 1.0071053 1.1208823 1.1212343 1.1481926 1.1626225 1.1775168 1.1913870 1.2012326 1.2373672 1.2518780 1.2720271 1.4369401 1.4714345 2.0156581 2.6807246 2.7836080 2.9267446 3.0199628 3.0330392 3.1554015 3.2005343 3.2821059 3.3127938 3.5550843 3.5667742 3.6251770 4.0470711 4.0679298 4.1670834 4.2567234 4.2927980 4.4408571 4.4959714 4.5173749 4.5477518 4.5539966 4.5867262 4.7097259 4.7385767 4.7556934 4.7761175 4.8939819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 194 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1267307 -0.4552325 -0.2628023 -0.2628023 -0.1878381 0.6041853 0.6987299 0.6987299 0.9795736 1.1246008 1.1246008 1.1486692 1.1523755 1.1592965 1.1978527 1.2164076 1.2164076 1.3337457 1.3337457 1.4379673 1.5574951 2.0770442 2.6531028 2.6531028 2.7420520 2.9723269 3.1000315 3.1000315 3.1242168 3.1265958 3.4083347 3.6083644 3.6083644 3.7376801 4.0601911 4.0601911 4.1121971 4.2118535 4.2555850 4.3966886 4.4438059 4.4438059 4.4475823 4.6057162 4.6057162 4.6692436 4.8412298 4.8517873 4.8517873 4.9125400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 479.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1237001 -0.4796498 -0.2701991 -0.2684885 -0.1833818 0.5968987 0.6911448 0.6960042 0.9677870 1.1160092 1.1175221 1.1443597 1.1473279 1.1628549 1.2096494 1.2222709 1.2514501 1.3864576 1.3899170 1.4885177 1.6229966 2.1592661 2.4939824 2.5479633 2.7281281 2.8759808 3.0345323 3.0369529 3.0972160 3.0991446 3.3875895 3.5995977 3.7441771 3.8455921 3.9496226 3.9558873 4.1238647 4.1597191 4.2142262 4.3276242 4.3685397 4.3961579 4.5169228 4.5780652 4.6560654 4.7006617 4.8008127 4.8220271 4.8793050 4.9684859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 194 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1199923 -0.5097437 -0.2750700 -0.2742003 -0.1797672 0.6000498 0.6672544 0.6813697 0.9757299 1.1074225 1.1079887 1.1385019 1.1484673 1.1635999 1.1966153 1.2384200 1.3283091 1.4401469 1.4444313 1.5799824 1.7012816 2.2496426 2.3445312 2.4208165 2.6715638 2.8324409 2.9442600 2.9824109 3.0218161 3.0970801 3.3905876 3.5696266 3.7212928 3.8245293 3.8962011 3.9756694 4.0225817 4.0699024 4.1363765 4.3032143 4.3555042 4.4174790 4.4990664 4.5845362 4.6615147 4.7836081 4.8187642 4.8564183 4.9702856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 192 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 192 128 allocate hpanel 0.2 MB dimensions 192 128 allocate spanelus 0.2 MB dimensions 192 128 allocate slen 0.2 MB dimensions 192 128 allocate x2 0.2 MB dimensions 192 128 allocate legendre 2.4 MB dimensions 192 13 128 allocate al,bl (row) 0.1 MB dimensions 192 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 192 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 192 1 allocate phsc 0.0 MB dimensions 192 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 943.718 Mflops Seclr4(Backtransform (CPU)) : 0.010 44.237 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 192 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1165959 -0.5359328 -0.2840146 -0.2762572 -0.1734627 0.6040324 0.6458499 0.6603219 1.0030414 1.1001525 1.1011278 1.1335168 1.1501752 1.1633971 1.1857092 1.2505786 1.3785829 1.4855794 1.5152172 1.6885052 1.7938615 2.1328371 2.3082917 2.4116158 2.6240790 2.7053972 2.8703693 2.9304853 3.0757380 3.1338484 3.4096036 3.5064950 3.5258614 3.6734544 3.7288432 4.0025231 4.0535593 4.0644243 4.1588914 4.2553532 4.3943271 4.4345376 4.5108871 4.5907989 4.6046849 4.8385972 4.8685718 4.9274326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1144442 -0.5522514 -0.2955818 -0.2734549 -0.1647306 0.5907945 0.6388370 0.6508790 1.0393979 1.0927809 1.0945235 1.1300584 1.1514342 1.1637474 1.1787636 1.2575418 1.3890127 1.5016964 1.5934927 1.7775499 1.8932377 2.0067601 2.2564246 2.4018490 2.5569692 2.7187434 2.8419652 2.8847776 3.1553585 3.2092492 3.3433062 3.3944243 3.3954829 3.5576165 3.6851342 3.9947209 3.9980599 4.0690988 4.2268312 4.2387889 4.3110119 4.4595021 4.5544888 4.6206601 4.6472580 4.8078992 4.9042667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 195 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1141438 -0.5559483 -0.3041912 -0.2673064 -0.1561233 0.5740171 0.6216672 0.6706751 1.0674900 1.0766952 1.0909100 1.1315643 1.1528771 1.1642398 1.1747244 1.2682660 1.3835317 1.4850111 1.5985957 1.8023050 1.9305852 1.9904659 2.3112490 2.3210056 2.5442629 2.7414448 2.8534254 2.8591336 3.1193032 3.2576231 3.3252549 3.3278746 3.4120337 3.5871390 3.6602098 3.9904305 4.0066887 4.0603078 4.2121400 4.2166529 4.3233453 4.4250369 4.5240084 4.6931978 4.7030183 4.7327697 4.9193874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 191 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 191 128 allocate hpanel 0.2 MB dimensions 191 128 allocate spanelus 0.2 MB dimensions 191 128 allocate slen 0.2 MB dimensions 191 128 allocate x2 0.2 MB dimensions 191 128 allocate legendre 2.4 MB dimensions 191 13 128 allocate al,bl (row) 0.1 MB dimensions 191 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 191 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 191 1 allocate phsc 0.0 MB dimensions 191 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 929.049 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 191 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1157789 -0.5470309 -0.3060843 -0.2593069 -0.1506549 0.5658925 0.6121696 0.6914880 1.0442940 1.0891653 1.0901180 1.1384048 1.1558660 1.1652797 1.1726092 1.2845010 1.3687751 1.4406550 1.5215880 1.7682257 1.8591966 2.0660720 2.3281163 2.4570788 2.5618630 2.6782876 2.8580816 2.8938898 3.0517402 3.1495823 3.3914594 3.4528523 3.5408911 3.6473677 3.7170282 4.0196354 4.0277836 4.0715890 4.1587911 4.2281902 4.3041199 4.4417391 4.4897553 4.5925873 4.6982504 4.7672598 4.8917839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1188876 -0.5278984 -0.2992871 -0.2515781 -0.1513895 0.5690659 0.6123879 0.7056051 1.0164250 1.0923736 1.0990632 1.1480358 1.1608666 1.1673264 1.1722174 1.2922820 1.3337328 1.3836360 1.4414357 1.7059136 1.7259547 2.1872109 2.3051725 2.5623570 2.6479846 2.7308898 2.8694160 2.9619826 3.0348626 3.0664171 3.3722571 3.5567529 3.6909295 3.7746425 3.9304209 3.9910729 4.0572825 4.0823545 4.1878504 4.2335304 4.2670535 4.2982851 4.4448383 4.6129772 4.7132408 4.7557257 4.8197968 4.8924421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 189 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 189 128 allocate hpanel 0.2 MB dimensions 189 128 allocate spanelus 0.2 MB dimensions 189 128 allocate slen 0.2 MB dimensions 189 128 allocate x2 0.2 MB dimensions 189 128 allocate legendre 2.4 MB dimensions 189 13 128 allocate al,bl (row) 0.1 MB dimensions 189 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 189 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 189 1 allocate phsc 0.0 MB dimensions 189 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 900.169 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 189 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1226077 -0.5027324 -0.2840209 -0.2463042 -0.1605804 0.5839947 0.6229507 0.7057095 1.0009315 1.0980509 1.1063537 1.1608891 1.1671289 1.1687709 1.1766917 1.2755515 1.2859736 1.3280667 1.3872977 1.5974123 1.6309892 2.1974025 2.3400966 2.6227033 2.8204209 2.8441762 2.8741140 3.0388085 3.0575345 3.0957075 3.3317753 3.5761718 3.8353445 3.8644365 3.9141405 4.0182226 4.0726957 4.1838131 4.2171248 4.2315324 4.3281652 4.3430475 4.3825493 4.6534645 4.6632705 4.7536007 4.7592365 4.7728922 4.9147511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 190 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 190 128 allocate hpanel 0.2 MB dimensions 190 128 allocate spanelus 0.2 MB dimensions 190 128 allocate slen 0.2 MB dimensions 190 128 allocate x2 0.2 MB dimensions 190 128 allocate legendre 2.4 MB dimensions 190 13 128 allocate al,bl (row) 0.1 MB dimensions 190 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 190 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 190 1 allocate phsc 0.0 MB dimensions 190 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 190 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1214663 -0.4808001 -0.2802400 -0.2802400 -0.2015348 0.6122525 0.7099310 0.7099310 0.9419942 1.1225060 1.1225060 1.1295598 1.1316114 1.1614303 1.2179301 1.2179301 1.2662100 1.4504194 1.4504194 1.4901798 1.6571023 2.2211392 2.4932382 2.4932382 2.5309844 2.8770518 2.9746542 3.0032181 3.0032181 3.1696809 3.4745513 3.6239974 3.6239974 3.9288294 3.9721236 4.0309430 4.0309430 4.0482786 4.1216884 4.2884526 4.2884526 4.3899353 4.6006124 4.6613780 4.7256142 4.7256142 4.7309571 4.7785208 4.9624040 4.9624040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 741.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 195 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1184669 -0.4924262 -0.2896190 -0.2873765 -0.2177480 0.6379129 0.7042808 0.7090036 0.9353035 1.1145274 1.1191938 1.1232395 1.1322337 1.1627169 1.2113984 1.2210792 1.3197585 1.4995062 1.5027493 1.5490001 1.7066183 2.2937604 2.3387932 2.4088947 2.5156831 2.8675609 2.9258053 2.9431088 2.9721886 3.1130572 3.4412558 3.6241874 3.7366632 3.8016098 3.8763134 3.8863604 4.0446704 4.1230961 4.1253951 4.2256782 4.2326721 4.3450422 4.5345146 4.6881551 4.7615286 4.7832494 4.8605546 4.8875015 4.9163582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 741.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 195 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1154947 -0.5082388 -0.3073645 -0.2899521 -0.2176015 0.6630283 0.6848774 0.6951465 0.9532328 1.1054181 1.1125774 1.1215474 1.1372487 1.1629477 1.1979994 1.2291386 1.3909628 1.5105305 1.5417370 1.6402038 1.7960704 2.1292497 2.3229156 2.4160178 2.5644716 2.7615960 2.8519327 2.9648993 2.9665632 3.0598099 3.4441738 3.5662422 3.6174540 3.6994291 3.7142246 3.8675041 4.0186955 4.0867754 4.2044825 4.2187549 4.3080432 4.3717726 4.4709763 4.6474853 4.7746388 4.8197134 4.9832272 4.9880973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 199 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 199 1 allocate phsc 0.0 MB dimensions 199 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 262.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 199 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1133611 -0.5219655 -0.3289152 -0.2873858 -0.2037221 0.6439787 0.6735233 0.7012494 0.9908707 1.0982450 1.1027452 1.1220833 1.1410503 1.1625021 1.1855235 1.2399823 1.4198160 1.5272479 1.5609568 1.7234835 1.9146275 1.9910406 2.2845888 2.4319813 2.6268257 2.7042573 2.7821961 2.8491219 3.0436400 3.1482597 3.4070403 3.4368402 3.5171455 3.5380476 3.6401198 3.8064107 4.0353316 4.0775347 4.1851283 4.2218145 4.4398360 4.4611278 4.4798105 4.6601765 4.7048759 4.8377759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 201 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 201 128 allocate hpanel 0.2 MB dimensions 201 128 allocate spanelus 0.2 MB dimensions 201 128 allocate slen 0.2 MB dimensions 201 128 allocate x2 0.2 MB dimensions 201 128 allocate legendre 2.6 MB dimensions 201 13 128 allocate al,bl (row) 0.1 MB dimensions 201 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 201 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 201 1 allocate phsc 0.0 MB dimensions 201 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1082.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 201 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1126565 -0.5307604 -0.3427220 -0.2802040 -0.1853599 0.6140853 0.6497313 0.7235425 1.0349609 1.0864695 1.0931648 1.1239988 1.1441924 1.1631999 1.1765456 1.2588390 1.3899130 1.5457833 1.5498343 1.7705692 1.9112149 2.0435768 2.3323658 2.3513952 2.6010577 2.7312784 2.7471057 2.8388936 3.0795610 3.1596137 3.3293564 3.3640949 3.4686876 3.5532339 3.6176407 3.8011774 4.0294647 4.0712654 4.1579038 4.1599288 4.3965581 4.5700124 4.5939190 4.6421542 4.7738283 4.8502303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 197 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1135778 -0.5344693 -0.3422689 -0.2700565 -0.1680047 0.5893587 0.6288215 0.7350975 1.0613221 1.0701306 1.0905796 1.1281493 1.1481150 1.1654599 1.1710567 1.2901772 1.3529810 1.4995761 1.5170303 1.7771294 1.9284119 2.0592252 2.3070074 2.4575038 2.6349250 2.7061105 2.7380894 2.8057829 2.9596360 3.2248703 3.3134688 3.4004974 3.5398551 3.5936135 3.6808225 3.8497258 4.0670845 4.0691684 4.0867183 4.1409348 4.3382257 4.5293641 4.5920712 4.7041342 4.7698450 4.8987067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 195 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1158660 -0.5335570 -0.3263875 -0.2595181 -0.1556111 0.5733814 0.6151870 0.7297247 1.0346472 1.0895621 1.0902829 1.1354974 1.1541260 1.1680711 1.1690719 1.3203622 1.3215575 1.4402371 1.4699249 1.7528005 1.8694137 2.0722002 2.3372706 2.6047759 2.6262483 2.6930836 2.7230619 2.8595186 2.9381117 3.1250739 3.4096446 3.4858501 3.5780860 3.6969733 3.8357811 3.9917093 3.9940786 4.0888302 4.1179605 4.1721743 4.2572327 4.3662305 4.5454335 4.6413794 4.7928064 4.8693644 4.9497053 4.9573967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 195 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1162766 -0.4820424 -0.2969922 -0.2969922 -0.2599492 0.6809958 0.7238209 0.7238209 0.9096570 1.1149823 1.1161713 1.1255560 1.1255560 1.1610737 1.2185427 1.2185427 1.3286724 1.5412788 1.5758849 1.5758849 1.7064795 2.2635461 2.3800982 2.3800982 2.3998998 2.8453963 2.8453963 2.8486111 2.9973334 3.2115240 3.5495885 3.6192355 3.6347374 3.6347374 3.9849758 3.9865441 4.0010952 4.0010952 4.1151167 4.1407470 4.1407470 4.3431865 4.5411681 4.6708130 4.7321749 4.8691815 4.8691815 4.9205185 4.9387689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 494.325 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 195 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1140055 -0.4797729 -0.3226787 -0.3017289 -0.2694297 0.7164193 0.7226238 0.7228481 0.9098634 1.1074505 1.1144187 1.1253223 1.1298678 1.1610850 1.2124024 1.2198073 1.3705014 1.5758497 1.5836231 1.6339035 1.7722364 2.1122982 2.3363448 2.3710782 2.5237812 2.7442157 2.7565978 2.8372148 3.1137450 3.1533407 3.4843952 3.5068327 3.6438023 3.7237237 3.8296053 3.8318636 3.9761542 4.0358546 4.1023966 4.1540522 4.2036581 4.3102229 4.4943105 4.6501144 4.7371406 4.9056527 4.9661995 4.9971517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 509.692 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 197 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1122685 -0.4833864 -0.3598130 -0.3005719 -0.2483776 0.6924293 0.7073552 0.7523825 0.9370008 1.1008165 1.1109640 1.1245030 1.1340938 1.1609047 1.1986817 1.2239302 1.4296054 1.5274312 1.6164440 1.6764422 1.8926733 1.9932554 2.3180142 2.3738826 2.6399031 2.6701907 2.6753073 2.8956873 3.0275542 3.2202092 3.3879534 3.4979831 3.5291689 3.6402801 3.6631456 3.7774544 3.9994786 4.0236829 4.0686767 4.1965907 4.3397161 4.3938527 4.4586000 4.6174378 4.7510885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 201 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 201 128 allocate hpanel 0.2 MB dimensions 201 128 allocate spanelus 0.2 MB dimensions 201 128 allocate slen 0.2 MB dimensions 201 128 allocate x2 0.2 MB dimensions 201 128 allocate legendre 2.6 MB dimensions 201 13 128 allocate al,bl (row) 0.1 MB dimensions 201 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 201 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 201 1 allocate phsc 0.0 MB dimensions 201 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 812.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1082.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 201 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1115411 -0.4948591 -0.3782662 -0.2937326 -0.2206235 0.6580502 0.6826979 0.7676754 0.9831711 1.0957773 1.1013010 1.1243606 1.1373641 1.1612346 1.1854116 1.2345712 1.4471778 1.4926828 1.6123166 1.7191851 1.8839728 2.0784273 2.3247479 2.3580003 2.6121449 2.6165255 2.7258950 2.9670132 3.0036148 3.1383880 3.3726194 3.4308081 3.4939609 3.5186167 3.6271925 3.7625574 3.9781201 3.9989155 4.0676959 4.1655295 4.4528959 4.4619468 4.5620132 4.6517199 4.8281258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 764.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 197 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1120221 -0.5147422 -0.3699564 -0.2826779 -0.1924923 0.6218555 0.6544308 0.7626086 1.0330928 1.0834650 1.0925357 1.1249897 1.1415835 1.1634290 1.1759284 1.2582230 1.3906486 1.5121692 1.5629030 1.7589360 1.8820174 2.2006022 2.2215781 2.4289162 2.6105660 2.6503564 2.6942490 2.9473484 2.9597939 3.1472102 3.3458741 3.3776853 3.5200219 3.5420985 3.6016722 3.8680298 3.8947485 4.0407908 4.0717568 4.1327186 4.4547839 4.5298469 4.5552909 4.8640233 4.8881450 4.9473774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 741.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 195 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1125281 -0.4567928 -0.3355401 -0.3088470 -0.3088470 0.7354843 0.7354843 0.7637369 0.8884365 1.1047803 1.1157881 1.1298707 1.1298707 1.1601155 1.2190055 1.2190055 1.3627016 1.5795241 1.6762601 1.6762601 1.7387978 2.0398169 2.3391510 2.3391510 2.5901427 2.6764735 2.6764735 2.7639933 3.2103235 3.2366728 3.3875871 3.6150564 3.6589022 3.6589022 3.8147138 3.9445193 3.9628102 3.9628102 4.0500716 4.0500716 4.0740111 4.3138299 4.5030372 4.5932974 4.6362783 4.9530379 4.9530379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 201 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 201 128 allocate hpanel 0.2 MB dimensions 201 128 allocate spanelus 0.2 MB dimensions 201 128 allocate slen 0.2 MB dimensions 201 128 allocate x2 0.2 MB dimensions 201 128 allocate legendre 2.6 MB dimensions 201 13 128 allocate al,bl (row) 0.1 MB dimensions 201 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 201 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 201 1 allocate phsc 0.0 MB dimensions 201 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 812.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1082.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 201 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1114634 -0.4418100 -0.3829930 -0.3098068 -0.2912523 0.7271083 0.7313865 0.7884098 0.8961917 1.1012144 1.1171036 1.1296359 1.1319529 1.1595695 1.2126021 1.2190806 1.3861685 1.6083926 1.6234461 1.6946564 1.8471591 1.9534994 2.3431173 2.3444885 2.6042430 2.6103020 2.6836195 2.7823423 3.1628215 3.2905022 3.3683374 3.5519881 3.6024443 3.6622430 3.8064373 3.8144907 3.9366086 3.9486446 3.9519014 4.1322492 4.2225910 4.2920241 4.4740500 4.5738813 4.6397117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 203 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 203 128 allocate hpanel 0.2 MB dimensions 203 128 allocate spanelus 0.2 MB dimensions 203 128 allocate slen 0.2 MB dimensions 203 128 allocate x2 0.2 MB dimensions 203 128 allocate legendre 2.6 MB dimensions 203 13 128 allocate al,bl (row) 0.1 MB dimensions 203 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 203 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 203 1 allocate phsc 0.0 MB dimensions 203 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 836.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1115.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 203 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1111027 -0.4540339 -0.4019479 -0.3044021 -0.2577587 0.6983940 0.7122464 0.7904324 0.9311512 1.0983058 1.1126755 1.1272270 1.1339018 1.1596495 1.1988350 1.2222944 1.4326553 1.5330030 1.6598902 1.6694374 1.8923454 1.9959072 2.3301804 2.3620176 2.5675657 2.5917677 2.7367145 2.8715050 3.1220828 3.1794910 3.4067870 3.4346530 3.5350715 3.6256056 3.6750828 3.8098604 3.8755827 3.9576804 4.0229148 4.1918290 4.3279887 4.4376777 4.4594115 4.5522472 4.7690177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 199 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 199 1 allocate phsc 0.0 MB dimensions 199 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 262.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 199 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.1111668 -0.4136009 -0.3978274 -0.3131029 -0.3131029 0.7400014 0.7400014 0.8010696 0.8810827 1.1019203 1.1200382 1.1316683 1.1316683 1.1593107 1.2192422 1.2192422 1.3674742 1.5937965 1.7142893 1.7142893 1.7786337 1.9262052 2.3495144 2.3495144 2.5872252 2.5872252 2.7009629 2.7344741 3.1388928 3.3359525 3.5123269 3.5261497 3.6753237 3.6753237 3.6811646 3.9261544 3.9306635 3.9306635 4.0290693 4.0290693 4.0469071 4.3054979 4.4895486 4.5596083 4.5645063 4.9782782 4.9782782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 191 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 191 128 allocate hpanel 0.2 MB dimensions 191 128 allocate spanelus 0.2 MB dimensions 191 128 allocate slen 0.2 MB dimensions 191 128 allocate x2 0.2 MB dimensions 191 128 allocate legendre 2.4 MB dimensions 191 13 128 allocate al,bl (row) 0.1 MB dimensions 191 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 191 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 191 1 allocate phsc 0.0 MB dimensions 191 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 696.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 929.049 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 191 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1256151 -0.4726798 -0.2686054 -0.2521122 -0.1794223 0.6005705 0.6634698 0.7000474 0.9880167 1.1119696 1.1151294 1.1608635 1.1623332 1.1655083 1.1971795 1.2245643 1.2391327 1.3261764 1.3462583 1.4865883 1.5764664 2.1096420 2.5104474 2.6513165 2.8401221 2.9206005 2.9982770 3.0644412 3.1192005 3.2013544 3.2904730 3.6444270 3.7180673 3.7277050 3.9923423 4.0113047 4.1172287 4.2876960 4.2927944 4.3736192 4.3796864 4.3928750 4.4165729 4.6083195 4.6402676 4.6573230 4.7516918 4.7897372 4.8700727 4.9713470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 192 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 192 128 allocate hpanel 0.2 MB dimensions 192 128 allocate spanelus 0.2 MB dimensions 192 128 allocate slen 0.2 MB dimensions 192 128 allocate x2 0.2 MB dimensions 192 128 allocate legendre 2.4 MB dimensions 192 13 128 allocate al,bl (row) 0.1 MB dimensions 192 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 192 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 192 1 allocate phsc 0.0 MB dimensions 192 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 943.718 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 192 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1219090 -0.5048748 -0.2806094 -0.2541818 -0.1663828 0.5865848 0.6387049 0.6970323 0.9911696 1.1026051 1.1070512 1.1508574 1.1595481 1.1659073 1.1871606 1.2578104 1.2945613 1.3756331 1.4032491 1.5779686 1.6589455 2.2139107 2.3451357 2.5484766 2.7437983 2.8315621 2.9403331 3.0261631 3.0391002 3.1730327 3.2693929 3.6322353 3.7625307 3.8435533 3.9316973 3.9852191 4.0483678 4.1121055 4.2001846 4.2932379 4.3416439 4.3847525 4.4462631 4.5844360 4.6662608 4.7541862 4.7973100 4.8398318 4.8816138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 194 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1181570 -0.5342321 -0.2876086 -0.2598943 -0.1576380 0.5781181 0.6218860 0.6805337 1.0123167 1.0967301 1.0991559 1.1424583 1.1583354 1.1643615 1.1789849 1.2683676 1.3533859 1.4326259 1.4736790 1.6864133 1.7538607 2.1769194 2.3279478 2.4475002 2.6126408 2.7205358 2.9044445 2.9585594 3.0610442 3.1787621 3.2994995 3.5552147 3.6400177 3.7313780 3.8169926 3.9802766 3.9889085 4.1607186 4.1766637 4.2770483 4.2999532 4.3933360 4.4940674 4.5259915 4.6770890 4.7760890 4.8797155 4.9212233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 194 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1153814 -0.5543794 -0.2898291 -0.2667598 -0.1528085 0.5702912 0.6213139 0.6587986 1.0439785 1.0895650 1.0944001 1.1359559 1.1570457 1.1639612 1.1752492 1.2663923 1.3799667 1.4719078 1.5705856 1.7733425 1.8574619 2.0536361 2.2848550 2.4002479 2.5486902 2.6809838 2.8774314 2.9154552 3.1310185 3.2324779 3.3144097 3.4290831 3.4553458 3.6049358 3.7110086 3.9784961 4.0360233 4.1479095 4.1563432 4.2172941 4.2800790 4.4664034 4.4877989 4.6280575 4.6749424 4.7525181 4.9360645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1143591 -0.5615165 -0.2897528 -0.2701539 -0.1512793 0.5665831 0.6294011 0.6435180 1.0678533 1.0777509 1.0937473 1.1329021 1.1563463 1.1641340 1.1743300 1.2624446 1.3872133 1.4865589 1.6232820 1.8106902 1.9115738 1.9911605 2.2705976 2.3255256 2.5242014 2.7327945 2.8716742 2.8974476 3.1728327 3.2906782 3.3188515 3.3211973 3.3654776 3.5612586 3.6728674 3.9832855 4.0920636 4.1165699 4.1594168 4.1685003 4.2475850 4.4814351 4.5072282 4.6789760 4.7021613 4.7259296 4.9696412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 192 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 192 128 allocate hpanel 0.2 MB dimensions 192 128 allocate spanelus 0.2 MB dimensions 192 128 allocate slen 0.2 MB dimensions 192 128 allocate x2 0.2 MB dimensions 192 128 allocate legendre 2.4 MB dimensions 192 13 128 allocate al,bl (row) 0.1 MB dimensions 192 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 192 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 192 1 allocate phsc 0.0 MB dimensions 192 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 707.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 943.718 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 192 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1206836 -0.4954646 -0.2867998 -0.2702237 -0.1890230 0.6063913 0.6732724 0.7111283 0.9594646 1.1118147 1.1136701 1.1345507 1.1428792 1.1650527 1.2010867 1.2325616 1.2974083 1.4395139 1.4411271 1.5445095 1.6825439 2.2466803 2.3459374 2.5057179 2.6274727 2.8448991 2.9798539 3.0082823 3.0493514 3.0563066 3.3186464 3.7240919 3.7559722 3.8330786 3.9082262 3.9772847 4.0205048 4.0571569 4.1884087 4.2100291 4.3245759 4.3606497 4.5808019 4.6008778 4.6944814 4.7554996 4.8511979 4.9136409 4.9202887 4.9649612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 509.692 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 197 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1173566 -0.5143133 -0.3000621 -0.2775523 -0.1891699 0.6208775 0.6516763 0.7101996 0.9719759 1.1039018 1.1088695 1.1276900 1.1448002 1.1650995 1.1892080 1.2445685 1.3582861 1.4679590 1.4943826 1.6350259 1.7667307 2.1825196 2.3304271 2.4458739 2.5884257 2.7910826 2.9040144 2.9297467 3.0215395 3.0700287 3.2893557 3.6181246 3.7034191 3.7632646 3.8404274 3.9671952 3.9945484 4.0651316 4.1057269 4.2157514 4.2970608 4.4017151 4.5372401 4.6270626 4.6956167 4.8750545 4.8909475 4.9918036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 194 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1146146 -0.5302953 -0.3100768 -0.2871011 -0.1826048 0.6114556 0.6597925 0.6951901 1.0030274 1.0943895 1.1047674 1.1239020 1.1481597 1.1639604 1.1787114 1.2568248 1.3845974 1.5100400 1.5369766 1.7227168 1.8745116 2.0441241 2.2939589 2.4480866 2.6357888 2.6937333 2.8228258 2.8437415 3.0682098 3.1605558 3.3046290 3.4547983 3.5514364 3.6093523 3.6987020 3.9094065 4.0015972 4.0803633 4.2028942 4.2855122 4.3564892 4.4481971 4.4834660 4.6112232 4.7069963 4.8285965 4.9881250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 195 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 195 128 allocate hpanel 0.2 MB dimensions 195 128 allocate spanelus 0.2 MB dimensions 195 128 allocate slen 0.2 MB dimensions 195 128 allocate x2 0.2 MB dimensions 195 128 allocate legendre 2.5 MB dimensions 195 13 128 allocate al,bl (row) 0.1 MB dimensions 195 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 195 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 195 1 allocate phsc 0.0 MB dimensions 195 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 988.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 195 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1132159 -0.5394183 -0.3199447 -0.2880175 -0.1739188 0.5938448 0.6692587 0.6867661 1.0412349 1.0794055 1.1007809 1.1227422 1.1512755 1.1635107 1.1710094 1.2710185 1.3672996 1.5426209 1.5665459 1.7802496 1.9404557 1.9815804 2.2963505 2.3843295 2.5835928 2.7620973 2.7898343 2.8068538 3.1280211 3.2220378 3.3002501 3.3482552 3.4180204 3.5416055 3.6046733 3.8876978 3.9997923 4.1132371 4.2061639 4.3030602 4.3219106 4.4940579 4.5175702 4.6858441 4.7357449 4.7668404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 197 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1135534 -0.5401383 -0.3250143 -0.2802808 -0.1666722 0.5841273 0.6466741 0.7070634 1.0534944 1.0726774 1.0976172 1.1249673 1.1545614 1.1642788 1.1669114 1.2881285 1.3480793 1.5228937 1.5481579 1.7813067 1.9326629 2.0156008 2.3046404 2.3992414 2.5968008 2.7505223 2.7788635 2.8031938 3.0641984 3.2426518 3.3160739 3.3451239 3.4550913 3.5782170 3.6207855 3.8997588 4.0070034 4.1424555 4.1713330 4.2248223 4.3096884 4.5114798 4.5684301 4.6427295 4.7379104 4.7993342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 730.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 194 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1155308 -0.5331488 -0.3200384 -0.2688764 -0.1626959 0.5831070 0.6278718 0.7197066 1.0229409 1.0908807 1.0970793 1.1301806 1.1573451 1.1665295 1.1677844 1.2904772 1.3444778 1.4773398 1.4843123 1.7403453 1.8694169 2.0683134 2.3288150 2.5090046 2.6255717 2.6978490 2.7902874 2.8536460 3.0074455 3.1398901 3.3195506 3.4876656 3.5899562 3.6567912 3.8040565 3.9382115 4.0363987 4.0787636 4.1365304 4.2093851 4.2916702 4.4006857 4.5479647 4.6246944 4.7238048 4.8666668 4.9767202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 199 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 199 1 allocate phsc 0.0 MB dimensions 199 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 788.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 199 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1185961 -0.5205462 -0.3040914 -0.2587710 -0.1626754 0.5849866 0.6235331 0.7171479 0.9993415 1.0986874 1.1004056 1.1385834 1.1575335 1.1679387 1.1756338 1.2754125 1.3286694 1.4235913 1.4379506 1.6701156 1.7474471 2.1911310 2.3047734 2.5471917 2.6559151 2.7673832 2.8510591 2.9443795 3.0304435 3.0732426 3.2784001 3.6377438 3.6667317 3.8608311 3.9888627 4.0035502 4.0218791 4.0233630 4.0993015 4.1550638 4.2562758 4.3524155 4.5015761 4.6257825 4.7157399 4.8532589 4.8718494 4.9173819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 193 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 193 128 allocate hpanel 0.2 MB dimensions 193 128 allocate spanelus 0.2 MB dimensions 193 128 allocate slen 0.2 MB dimensions 193 128 allocate x2 0.2 MB dimensions 193 128 allocate legendre 2.5 MB dimensions 193 13 128 allocate al,bl (row) 0.1 MB dimensions 193 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 193 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 193 1 allocate phsc 0.0 MB dimensions 193 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 239.635 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 958.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 193 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1158389 -0.4949756 -0.3042079 -0.2994610 -0.2316061 0.6721912 0.6890660 0.7250588 0.9322340 1.1081690 1.1178328 1.1202718 1.1325150 1.1632984 1.2027106 1.2280675 1.3604895 1.5148370 1.5683165 1.5973574 1.7648949 2.1752698 2.3435430 2.4370131 2.4692244 2.8143573 2.8305146 2.9096787 3.0388283 3.0881306 3.3735351 3.6169218 3.7051888 3.7234329 3.8384754 3.8973383 3.9866621 4.0300407 4.0958077 4.2246182 4.2920998 4.2951725 4.5272209 4.7115786 4.7515714 4.8383012 4.9216933 4.9517474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 196 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1135057 -0.5001621 -0.3295230 -0.3094631 -0.2212353 0.6570852 0.7109744 0.7243378 0.9536081 1.0990636 1.1135856 1.1203040 1.1371123 1.1625982 1.1902664 1.2360670 1.4110743 1.4942576 1.6050526 1.6698823 1.8674938 2.0422265 2.3064708 2.4137206 2.6024277 2.7088523 2.7527853 2.9404173 2.9875689 3.1535222 3.3458947 3.4838305 3.5599513 3.6742651 3.7012875 3.8750765 3.9340112 4.0185713 4.2103211 4.2417250 4.2777166 4.3942933 4.5148994 4.6669052 4.7187418 4.9760565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 196 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1121042 -0.5067535 -0.3534323 -0.3076573 -0.2030594 0.6290214 0.7074112 0.7379082 0.9935103 1.0875127 1.1083492 1.1214165 1.1416699 1.1618903 1.1787150 1.2481832 1.4082917 1.4998977 1.6148423 1.7331314 1.9073294 2.0268474 2.3043818 2.3894733 2.6180599 2.6920117 2.7148318 2.9085561 3.0354905 3.1907190 3.3381408 3.4025055 3.4492370 3.5487458 3.6103969 3.7771871 3.9174888 4.0853602 4.1891871 4.2777370 4.3377969 4.4922060 4.5776139 4.6520614 4.7387316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 200 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 200 1 allocate phsc 0.0 MB dimensions 200 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1066.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 200 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1120225 -0.5157023 -0.3602995 -0.2980168 -0.1854479 0.6055329 0.6813498 0.7510753 1.0380284 1.0692095 1.1027875 1.1219572 1.1464918 1.1627735 1.1696918 1.2719351 1.3613801 1.5149221 1.5905171 1.7629186 1.8863734 2.1222322 2.2790941 2.3985875 2.6250350 2.6578599 2.7104285 2.9114773 3.0284000 3.1848087 3.3180583 3.3495115 3.5058909 3.5147364 3.5696586 3.7810108 3.9165414 4.0929076 4.1522368 4.2287040 4.3964573 4.5091602 4.6135967 4.7410298 4.8306680 4.9506097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 196 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1132808 -0.5258858 -0.3473551 -0.2835130 -0.1716473 0.5901731 0.6520842 0.7456106 1.0446327 1.0721083 1.0990529 1.1241199 1.1529331 1.1646747 1.1653457 1.3092483 1.3215104 1.4979440 1.5382821 1.7642109 1.9215316 2.0733670 2.2909214 2.4803139 2.6567842 2.6926609 2.7035109 2.8354282 2.9502512 3.2214558 3.3357247 3.3654600 3.5113990 3.6018039 3.6656985 3.8820067 3.9162622 4.0855904 4.1447813 4.2194846 4.3350887 4.5262597 4.5679484 4.7039172 4.7970301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 199 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 199 1 allocate phsc 0.0 MB dimensions 199 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 788.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 199 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1123506 -0.4691118 -0.3536106 -0.3165007 -0.2625313 0.6990363 0.7367271 0.7580568 0.9135262 1.1016031 1.1145393 1.1272416 1.1315719 1.1603904 1.2033519 1.2255769 1.3950599 1.5572401 1.6232154 1.6737690 1.8432068 2.0138175 2.3174687 2.3646413 2.6267960 2.6637750 2.6700977 2.8370427 3.1322577 3.2375916 3.3755855 3.4394160 3.6070830 3.6823605 3.7806981 3.8875950 3.9027675 3.9845755 4.0829415 4.0935369 4.2829159 4.3225501 4.4934610 4.6661650 4.6710295 4.9671954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 764.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 197 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1113231 -0.4668343 -0.3849500 -0.3206024 -0.2367945 0.6684294 0.7332324 0.7780351 0.9429912 1.0946577 1.1139821 1.1264197 1.1350622 1.1600147 1.1908002 1.2322830 1.4330207 1.4914662 1.6679682 1.6929068 1.8940748 2.0016253 2.3007309 2.3824966 2.5928953 2.6122810 2.7228956 2.9073683 3.0761486 3.2513536 3.3497660 3.4035388 3.4527322 3.6197806 3.6683022 3.8327647 3.8834311 4.0182074 4.0447941 4.2094510 4.2953750 4.4631800 4.5141270 4.6288316 4.7644140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 198 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 198 128 allocate hpanel 0.2 MB dimensions 198 128 allocate spanelus 0.2 MB dimensions 198 128 allocate slen 0.2 MB dimensions 198 128 allocate x2 0.2 MB dimensions 198 128 allocate legendre 2.5 MB dimensions 198 13 128 allocate al,bl (row) 0.1 MB dimensions 198 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 198 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 198 1 allocate phsc 0.0 MB dimensions 198 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 776.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1034.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 198 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1112033 -0.4860251 -0.3856165 -0.3130921 -0.2094989 0.6351565 0.7128814 0.7763949 0.9897502 1.0844735 1.1089708 1.1244349 1.1397228 1.1605522 1.1786862 1.2450216 1.4178221 1.4771818 1.6529781 1.7248950 1.8698282 2.1178592 2.2641529 2.4038016 2.5796915 2.6095366 2.7287328 3.0169226 3.0242705 3.1379596 3.3474803 3.3973528 3.4072748 3.5503417 3.5995987 3.8100781 3.8498118 4.0025495 4.1030188 4.2864193 4.3311421 4.5207743 4.6043291 4.6832556 4.8506655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 203 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 203 128 allocate hpanel 0.2 MB dimensions 203 128 allocate spanelus 0.2 MB dimensions 203 128 allocate slen 0.2 MB dimensions 203 128 allocate x2 0.2 MB dimensions 203 128 allocate legendre 2.6 MB dimensions 203 13 128 allocate al,bl (row) 0.1 MB dimensions 203 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 203 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 203 1 allocate phsc 0.0 MB dimensions 203 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 278.848 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1115.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 203 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1110869 -0.4291975 -0.4077354 -0.3209075 -0.2707011 0.7044291 0.7412647 0.7957571 0.9069580 1.0989626 1.1175672 1.1300508 1.1320885 1.1592907 1.2034966 1.2250568 1.3984866 1.5742806 1.6310840 1.7152059 1.9075132 1.9130170 2.3226185 2.3732725 2.5769692 2.5796344 2.7250367 2.8124223 3.1715859 3.2297416 3.4534350 3.4661603 3.4878107 3.6759265 3.7312723 3.8650611 3.9185159 3.9538964 3.9745305 4.0850652 4.2811595 4.3391157 4.4830015 4.6093296 4.6422807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 196 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1147002 -0.5166411 -0.3231395 -0.2937868 -0.1874939 0.6157503 0.6651625 0.7317764 0.9867342 1.0945631 1.1094516 1.1206196 1.1469532 1.1655329 1.1767557 1.2601870 1.3744656 1.4697745 1.5508711 1.6971989 1.8701834 2.0670204 2.3197101 2.4801937 2.5760073 2.7499761 2.7890552 2.8985537 2.9998675 3.1499151 3.2222067 3.5308106 3.5539615 3.7271569 3.7791633 3.8737286 3.9675495 4.0804017 4.1158343 4.2318082 4.3349725 4.4139957 4.5740143 4.5917485 4.7644641 4.9721929 4.9933409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 197 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1127418 -0.5168798 -0.3383544 -0.3118245 -0.1819873 0.6014431 0.6950044 0.7346931 1.0169456 1.0782921 1.1097183 1.1186241 1.1513545 1.1634359 1.1661012 1.2789494 1.3523499 1.4957679 1.5973006 1.7467622 1.9137834 2.0467919 2.2835433 2.4301367 2.6465279 2.6887127 2.7314375 2.8660876 3.0394041 3.2263185 3.2656203 3.3793844 3.4572320 3.5636558 3.6574481 3.8133053 3.8760863 4.1557041 4.2075284 4.3002333 4.3664499 4.4772503 4.5459465 4.6182244 4.7792203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 197 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1120223 -0.5166294 -0.3434296 -0.3194906 -0.1795055 0.5960396 0.7180112 0.7230068 1.0507502 1.0520721 1.1096409 1.1185990 1.1554609 1.1596319 1.1623455 1.2971532 1.3245673 1.5177118 1.6131899 1.7699483 1.8929900 2.0712287 2.3084486 2.3738743 2.6080179 2.6962412 2.7169126 2.8993959 3.0995152 3.2409359 3.2668494 3.3063457 3.4364047 3.5199347 3.5586193 3.7983030 3.8317802 4.2139023 4.2835140 4.2985577 4.3200228 4.4324813 4.6062841 4.6968789 4.8032269 4.9330806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 196 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1119245 -0.4907580 -0.3510583 -0.3365024 -0.2059515 0.6314607 0.7434841 0.7440705 0.9750785 1.0865467 1.1154019 1.1211416 1.1407796 1.1614071 1.1777508 1.2512404 1.4059223 1.4634856 1.6669900 1.7063860 1.8973393 2.0380713 2.2725589 2.4053849 2.6296670 2.6775753 2.6948825 2.9838474 2.9941179 3.2476560 3.2657715 3.3932856 3.4386750 3.5830992 3.6473412 3.7752248 3.9283915 4.0961395 4.1179552 4.2099298 4.4188073 4.4794937 4.5642861 4.6285277 4.7952450 4.9871197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 196 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 196 128 allocate hpanel 0.2 MB dimensions 196 128 allocate spanelus 0.2 MB dimensions 196 128 allocate slen 0.2 MB dimensions 196 128 allocate x2 0.2 MB dimensions 196 128 allocate legendre 2.5 MB dimensions 196 13 128 allocate al,bl (row) 0.1 MB dimensions 196 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 196 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 196 1 allocate phsc 0.0 MB dimensions 196 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1003.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 196 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1111824 -0.4877126 -0.3687374 -0.3428535 -0.1909912 0.6112346 0.7442694 0.7612229 1.0116405 1.0671754 1.1159917 1.1214422 1.1468314 1.1601497 1.1665136 1.2719906 1.3575465 1.4724697 1.6847842 1.7449955 1.8700872 2.1128194 2.2382117 2.4190149 2.5777523 2.6524939 2.7128625 3.0163849 3.0695280 3.2326665 3.2429782 3.3411093 3.3779620 3.4732882 3.6219434 3.7248480 3.8593726 4.0937204 4.1486204 4.2496588 4.4599020 4.5656577 4.6557372 4.6713730 4.8262057 4.9421307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 197 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1114830 -0.4992208 -0.3619668 -0.3336603 -0.1828433 0.6005790 0.7261490 0.7588114 1.0415399 1.0499271 1.1140019 1.1196489 1.1547719 1.1577102 1.1613617 1.3062702 1.3117575 1.4851229 1.6582096 1.7545388 1.8737117 2.1566219 2.2112414 2.4270159 2.6002759 2.6702370 2.6922557 2.9951231 3.0300248 3.2412292 3.2602584 3.3370491 3.3920736 3.4946807 3.5862048 3.7303482 3.8796666 4.0478650 4.2396498 4.2977746 4.4086203 4.5258648 4.6392574 4.7407200 4.8445213 4.8912921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 0.1 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 197 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 197 1 allocate phsc 0.0 MB dimensions 197 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 197 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1109258 -0.4643854 -0.3911782 -0.3412836 -0.2114938 0.6372444 0.7488882 0.7816801 0.9706263 1.0829100 1.1169309 1.1258547 1.1391484 1.1592337 1.1782095 1.2482972 1.4212422 1.4432532 1.7108952 1.7171004 1.8733463 2.0552761 2.2583656 2.4203201 2.5585794 2.6053583 2.7434615 2.9799353 3.1090030 3.2478335 3.2834588 3.3405497 3.3612260 3.5302340 3.6804146 3.7388370 3.9424061 3.9958134 4.0892350 4.1550330 4.4519215 4.5422677 4.5538246 4.6992970 4.7950451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 201 allocate HS 0.3 MB allocate Z 0.2 MB allocate spanel 0.2 MB dimensions 201 128 allocate hpanel 0.2 MB dimensions 201 128 allocate spanelus 0.2 MB dimensions 201 128 allocate slen 0.2 MB dimensions 201 128 allocate x2 0.2 MB dimensions 201 128 allocate legendre 2.6 MB dimensions 201 13 128 allocate al,bl (row) 0.1 MB dimensions 201 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 201 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.0 MB dimensions 15 201 1 allocate phsc 0.0 MB dimensions 201 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1082.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 201 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1108453 -0.4772528 -0.3671749 -0.3671749 -0.1854383 0.6047637 0.7639048 0.7639048 1.0395167 1.0395167 1.1205198 1.1205198 1.1544094 1.1558618 1.1589327 1.3076949 1.3076949 1.4617237 1.7180335 1.7514547 1.8588871 2.1702396 2.1702396 2.4443096 2.5497145 2.6796003 2.6796003 3.0974972 3.0974972 3.1938915 3.2964712 3.3125059 3.3345274 3.3345274 3.6697675 3.6812854 3.9246411 4.0386262 4.0386262 4.3027693 4.5499520 4.6605116 4.6605116 4.7743497 4.7743497 4.8808453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.4 (INIT = 0.4 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.4 + K-POINTS = 0.0) Maximum WALL clock time: 3.30889701843262 Maximum CPU time: 3.15000000000000