UN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10822 0.10822 0.10822 0.10822 -0.10822 0.10822 0.10822 0.10822 -0.10822 0.00000 4.62038 4.62038 4.62038 0.00000 4.62038 4.62038 4.62038 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1790 E(BOTTOM)= -2.260 E(TOP)= -2.098 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9200 E(BOTTOM)= 0.920 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.438733E+00 0.148612E+00 -0.620296E-01 -0.274265E+00 0.338165E-01 6 6 6 1 0.126280E+00 -0.139509E+00 -0.398650E+00 -0.439503E+00 0.479700E+00 4 4 4 2 -0.346173E+00 0.281812E-03 0.156849E+00 0.320859E+00 0.713063E-01 3 3 3 3 -0.198327E+00 0.254327E-02 0.575277E+00 0.552972E+00 0.126690E+01 1 1 1 4 0.604761E+00 0.730279E+00 -0.498458E-01 -0.243916E+00 0.551094E-02 0 0 0 5 0.673936E+00 0.106336E+01 -0.357698E-01 -0.221302E+00 0.224865E-02 0 0 0 6 0.731616E+00 0.141275E+01 -0.281792E-01 -0.206276E+00 0.120152E-02 0 0 0 7 0.783292E+00 0.178346E+01 -0.231691E-01 -0.194593E+00 0.720611E-03 0 0 0 8 0.830912E+00 0.217607E+01 -0.195711E-01 -0.184961E+00 0.464168E-03 0 0 0 9 0.875477E+00 0.259018E+01 -0.168543E-01 -0.176761E+00 0.314500E-03 0 0 0 10 0.917596E+00 0.302512E+01 -0.147312E-01 -0.169632E+00 0.221476E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.592053E-01 0.767486E-01 0.154194E+00 -0.138436E+00 0 5 0 1 -0.162366E+00 -0.351669E+00 0.863376E+00 0.348974E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.60952 4.31107 0.00000 LO COEFFICIENT: l,A,B,C 0 0.13108 0.00000 0.97137 LO COEFFICIENT: l,A,B,C 1 0.97677 0.30941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.58243 0.00000 0.45299 LO COEFFICIENT: l,A,B,C 2 0.86151 1.90140 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93227 0.32140 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)= -1.1500 E(BOTTOM)= -1.410 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.743085E+00 0.128086E+00 0.176777E+00 0.495205E+00 0.165550E-01 1 1 1 1 0.651082E+00 -0.295305E+00 -0.223074E+00 -0.498819E+00 0.297845E-01 0 0 0 2 0.119766E+01 0.114023E+01 -0.682219E-01 -0.391111E+00 0.198578E-02 0 0 0 3 0.142514E+01 0.241148E+01 -0.431211E-01 -0.347054E+00 0.630557E-03 0 0 0 4 0.160221E+01 0.379338E+01 -0.314177E-01 -0.318171E+00 0.282296E-03 0 0 0 5 0.175558E+01 0.530400E+01 -0.244537E-01 -0.296357E+00 0.148810E-03 0 0 0 6 0.189399E+01 0.694087E+01 -0.198172E-01 -0.278828E+00 0.867654E-04 0 0 0 7 0.202161E+01 0.869813E+01 -0.165160E-01 -0.264234E+00 0.542807E-04 0 0 0 8 0.214086E+01 0.105696E+02 -0.140552E-01 -0.251788E+00 0.357997E-04 0 0 0 9 0.225332E+01 0.125496E+02 -0.121578E-01 -0.240987E+00 0.246101E-04 0 0 0 10 0.236009E+01 0.146330E+02 -0.106557E-01 -0.231485E+00 0.174958E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.373857E+00 0.951442E+00 0.964180E+00 0.340904E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87959 3.69737 0.00000 LO COEFFICIENT: l,A,B,C 0 0.94585 0.00000 -1.87999 LO COEFFICIENT: l,A,B,C 1 0.89310 2.60667 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= 3.0000000 1.6000000 FRACTIONAL VOLUME WITHIN MT= 0.5733090 0.0869731 ONE/UNIT CELL VOLUME= 0.506916415E-02 LATTICE CONSTANTS ARE: 9.24076 9.24076 9.24076 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.05718 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00219 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00219 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00219 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00219 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00219 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00219 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00219 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00219 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.03167 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.03167 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.03167 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.03167 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.03167 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.03167 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01185 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01185 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01185 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01185 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01185 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01185 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01185 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01185 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01185 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01185 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01185 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01185 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00581 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00581 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00581 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00581 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00581 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00581 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00581 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00581 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00581 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00581 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00581 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00581 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00581 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00581 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00581 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00581 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00581 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00581 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00581 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00581 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00581 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00581 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00581 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00581 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= -0.00002 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= -0.00002 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= -0.00002 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= -0.00002 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= -0.00002 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= -0.00002 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= -0.00002 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= -0.00002 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00424 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00424 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00424 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00424 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00424 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00424 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00863 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00863 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00863 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00863 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00863 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00863 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00863 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00863 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00863 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00863 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00863 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00863 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00863 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00863 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00863 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00863 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00863 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00863 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00863 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00863 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00863 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00863 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00863 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00863 Matrix size 634 allocate HS 3.1 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 634 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 634 1 allocate phsc 0.0 MB dimensions 634 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8494.67 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6371.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3397.87 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 634 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.1836705 -0.3091703 -0.3091703 -0.3091703 -0.1586765 0.6956529 0.6956529 0.6956529 0.9594643 1.0368823 1.0368823 1.0368823 1.1072331 1.1487442 1.1487442 1.1487442 1.2482229 1.2482229 1.2482229 1.2704234 1.2704234 1.8984305 2.9399678 2.9399678 2.9399678 3.0803219 3.0803219 3.0803219 3.3026654 3.3026654 3.3456187 3.4659644 3.4659644 3.4659644 4.2197996 4.2197996 4.2197996 4.3647446 4.3647446 4.6128062 4.6128062 4.6128062 4.7471061 4.7471061 4.7471061 4.8546310 4.9581023 4.9581023 4.9581023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05000 0.05000 -0.05000 2 MATRIX SIZE 613 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1832342 -0.3255270 -0.3095849 -0.3095849 -0.1427555 0.6878541 0.6921626 0.6921626 0.9502928 1.0367499 1.0367499 1.0483632 1.1190589 1.1488424 1.1508225 1.1508225 1.2262206 1.2262206 1.2501347 1.3033242 1.3033242 1.9071829 2.8714487 2.9197881 2.9197881 3.0851351 3.0851351 3.1179287 3.2865153 3.2865153 3.3319510 3.4731764 3.4731764 3.5024076 4.1922758 4.2157113 4.2157113 4.3702956 4.3702956 4.6202544 4.6202544 4.6525505 4.7379455 4.7496059 4.7496059 4.8580174 4.8925980 4.8925980 4.9241553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 610 1 allocate phsc 0.0 MB dimensions 610 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5674.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3362.68 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.10000 0.10000 -0.10000 3 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1819641 -0.3618190 -0.3107824 -0.3107824 -0.1077745 0.6666376 0.6822534 0.6822534 0.9343776 1.0364359 1.0364359 1.0707104 1.1491271 1.1525246 1.1537137 1.1537137 1.2104284 1.2104284 1.2554695 1.3540968 1.3540968 1.9336124 2.7523560 2.8656741 2.8656741 3.0890907 3.0890907 3.1425500 3.2590652 3.2590652 3.3074528 3.4797633 3.4797633 3.5991752 4.1306800 4.2067149 4.2067149 4.3767334 4.3767334 4.6422166 4.6422166 4.6708540 4.7465534 4.7465534 4.7500819 4.7873085 4.8294381 4.8294381 4.9066551 4.9819262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 601 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 601 1 allocate phsc 0.0 MB dimensions 601 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.06 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2894.42 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.15000 0.15000 -0.15000 4 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1799744 -0.4037870 -0.3126289 -0.3126289 -0.0679399 0.6368148 0.6675508 0.6675508 0.9232239 1.0361119 1.0361119 1.0916754 1.1495709 1.1500015 1.1500015 1.2031482 1.2150759 1.2150759 1.2629853 1.4131399 1.4131399 1.9779086 2.6275011 2.7863276 2.7863276 3.0780179 3.0780179 3.1091340 3.2481266 3.2481266 3.3026834 3.4706426 3.4706426 3.7320389 4.0610538 4.1954129 4.1954129 4.3668580 4.3668580 4.4953965 4.6691611 4.6691611 4.6970617 4.7250368 4.7250368 4.8331823 4.8331823 4.8797691 4.9220854 4.9989235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time 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)) : 0.040 5591.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.20000 0.20000 -0.20000 5 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1774466 -0.4453669 -0.3149240 -0.3149240 -0.0291818 0.6030176 0.6501149 0.6501149 0.9209223 1.0359079 1.0359079 1.1074597 1.1416100 1.1416100 1.1501308 1.2362572 1.2362572 1.2622100 1.2741701 1.4784198 1.4784198 2.0393710 2.5076837 2.6891966 2.6891966 3.0324943 3.0532504 3.0532504 3.2561113 3.2561113 3.3186013 3.4464815 3.4464815 3.8797444 3.9947741 4.1788825 4.1788825 4.2920163 4.3377685 4.3377685 4.6114786 4.6429625 4.6429625 4.7793067 4.7793067 4.8411709 4.8411709 4.9496519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.25000 -0.25000 6 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1746174 -0.4837131 -0.3174272 -0.3174272 0.0059291 0.5688407 0.6320290 0.6320290 0.9282945 1.0358626 1.0358626 1.1181274 1.1336910 1.1336910 1.1507525 1.2659713 1.2659713 1.2722656 1.3393830 1.5480003 1.5480003 2.1145940 2.3994067 2.5823556 2.5823556 2.9387488 3.0243022 3.0243022 3.2675310 3.2675310 3.3399323 3.4194634 3.4194634 3.9360883 4.0208474 4.1047956 4.1554785 4.1554785 4.2988943 4.2988943 4.5274110 4.5964448 4.5964448 4.8414351 4.8414351 4.8701211 4.8701211 4.9637705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.30000 -0.30000 7 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1717590 -0.5170896 -0.3198884 -0.3198884 0.0360627 0.5369696 0.6150634 0.6150634 0.9442718 1.0359445 1.0359445 1.1249325 1.1275946 1.1275946 1.1513753 1.2709440 1.2994744 1.2994744 1.4149707 1.6197381 1.6197381 2.1867558 2.3191035 2.4733078 2.4733078 2.8425995 2.9962900 2.9962900 3.2637089 3.2637089 3.3550721 3.4088808 3.4088808 3.8870165 3.9158150 4.1278978 4.1278978 4.1762662 4.2591463 4.2591463 4.4491849 4.5341132 4.5341132 4.8698524 4.8698524 4.9427446 4.9634386 4.9634386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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)) : 0.020 4030.07 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3582.29 Mflops Seclr4(Backtransform (CPU)) : 0.010 446.35 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.35000 0.35000 -0.35000 8 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1691546 -0.5442634 -0.3220734 -0.3220734 0.0604296 0.5095362 0.6005876 0.6005876 0.9662110 1.0360926 1.0360926 1.1232798 1.1232798 1.1291403 1.1519379 1.2639158 1.3328067 1.3328067 1.4902091 1.6909886 1.6909886 2.1747795 2.3444932 2.3687378 2.3687378 2.7540517 2.9712462 2.9712462 3.2404566 3.2404566 3.3488191 3.4216352 3.4216352 3.7815089 3.8482817 4.1013772 4.1013772 4.2236313 4.2236313 4.2930566 4.3841087 4.4662702 4.4662702 4.9132212 4.9203511 4.9203511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.40000 0.40000 -0.40000 9 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1670701 -0.5643211 -0.3237839 -0.3237839 0.0784443 0.4883276 0.5895983 0.5895983 0.9897882 1.0362453 1.0362453 1.1204590 1.1204590 1.1316837 1.1523850 1.2529996 1.3616472 1.3616472 1.5583018 1.7576072 1.7576072 2.1151344 2.2758059 2.2758059 2.4318855 2.6821201 2.9508110 2.9508110 3.2130933 3.2130933 3.3069806 3.4437415 3.4437415 3.7029226 3.8204367 4.0798289 4.0798289 4.1954700 4.1954700 4.3121193 4.4031371 4.4074323 4.4074323 4.8896935 4.9762447 4.9762447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7829.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.45000 0.45000 -0.45000 10 MATRIX SIZE 617 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1657233 -0.5766155 -0.3248714 -0.3248714 0.0895685 0.4748618 0.5827593 0.5827593 1.0088177 1.0363559 1.0363559 1.1188753 1.1188753 1.1331173 1.1526724 1.2423453 1.3814651 1.3814651 1.6089069 1.8108548 1.8108548 2.0688946 2.2056280 2.2056280 2.5068619 2.6359270 2.9370899 2.9370899 3.1934621 3.1934621 3.2475871 3.4621686 3.4621686 3.6740564 3.8036584 4.0658808 4.0658808 4.1769654 4.1769654 4.2783198 4.3682001 4.3682001 4.4585104 4.8761234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 605 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 605 1 allocate phsc 0.0 MB dimensions 605 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2952.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 -0.50000 11 MATRIX SIZE 605 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.1652577 -0.5807573 -0.3252442 -0.3252442 0.0933393 0.4702368 0.5804417 0.5804417 1.0163174 1.0363959 1.0363959 1.1183657 1.1183657 1.1336064 1.1527715 1.2377491 1.3885601 1.3885601 1.6283335 1.8330326 1.8330326 2.0513133 2.1775963 2.1775963 2.5361667 2.6213599 2.9322154 2.9322154 3.1864846 3.1864846 3.2189428 3.4692330 3.4692330 3.6684343 3.7981219 4.0610621 4.0610621 4.1704656 4.1704656 4.2655092 4.3546005 4.3546005 4.4780192 4.8720050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.10000 0.00000 0.00000 12 MATRIX SIZE 618 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1830889 -0.3274438 -0.3112703 -0.3112703 -0.1380266 0.6760286 0.6962412 0.6962412 0.9465593 1.0397641 1.0397641 1.0464602 1.1218250 1.1431761 1.1548312 1.1548312 1.2066882 1.2506927 1.2506927 1.2786487 1.3297420 1.9100332 2.8782514 2.8782514 2.9204200 3.0856509 3.1092973 3.1092973 3.2612052 3.2856619 3.3401088 3.4832751 3.4832751 3.5009762 4.1876462 4.1876462 4.2396460 4.3642899 4.3797386 4.5973924 4.6535709 4.6535709 4.7112511 4.7613852 4.7613852 4.8119304 4.8677550 4.9354135 4.9354135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 608 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 608 1 allocate phsc 0.0 MB dimensions 608 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.86 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5618.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3329.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.15000 0.05000 -0.05000 13 MATRIX SIZE 608 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1820973 -0.3546658 -0.3136657 -0.3119243 -0.1110646 0.6547475 0.6913116 0.6933690 0.9321851 1.0379525 1.0419511 1.0642651 1.1390965 1.1445452 1.1607310 1.1607878 1.1906955 1.2377516 1.2553281 1.3142290 1.3755983 1.9303845 2.7806021 2.8197060 2.9113442 3.0693934 3.1168822 3.1387483 3.2124838 3.2671554 3.3271344 3.4966523 3.5069950 3.5644815 4.1412471 4.1601803 4.2557824 4.3674983 4.3896152 4.5863657 4.6551510 4.6871889 4.7176009 4.7201795 4.7837140 4.7885531 4.8328648 4.8715495 4.9166576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 603 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 603 1 allocate phsc 0.0 MB dimensions 603 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5481.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3248.24 Mflops Seclr4(Backtransform (CPU)) : 0.010 454.51 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.20000 0.10000 -0.10000 14 MATRIX SIZE 603 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1803480 -0.3929416 -0.3165186 -0.3124613 -0.0752304 0.6289358 0.6772146 0.6840748 0.9194836 1.0354054 1.0429748 1.0855068 1.1362404 1.1543702 1.1625589 1.1824006 1.2007407 1.2350097 1.2631033 1.3676176 1.4315141 1.9684866 2.6571788 2.7450872 2.8722893 3.0508271 3.0997975 3.1226140 3.1739628 3.2640257 3.3096590 3.4918017 3.5260731 3.6814064 4.0759194 4.1340860 4.2660868 4.3621681 4.3874644 4.5675647 4.5881793 4.5946020 4.7192983 4.7332405 4.7805658 4.8113633 4.8382287 4.8565310 4.9557892 4.9983017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time 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)) : 0.020 3727.48 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.15000 -0.15000 15 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1779999 -0.4332558 -0.3195331 -0.3138639 -0.0384024 0.6007933 0.6579551 0.6699014 0.9143956 1.0339226 1.0430238 1.1026580 1.1332590 1.1436437 1.1589537 1.2100561 1.2496774 1.2511355 1.2720949 1.4294507 1.4937836 2.0240575 2.5348195 2.6564923 2.7918083 3.0296247 3.0666641 3.0682828 3.1475680 3.2800065 3.3149629 3.4656378 3.5293027 3.8244734 4.0087583 4.1080734 4.2578710 4.3412926 4.3420553 4.3982304 4.5364864 4.6334381 4.6508408 4.7183839 4.7745797 4.8535575 4.8742243 4.9732434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 608 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 608 1 allocate phsc 0.0 MB dimensions 608 Time for alm (hns) : 0.0 Time 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 7491.86 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5618.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3329.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.20000 -0.20000 16 MATRIX SIZE 608 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1752709 -0.4716676 -0.3224051 -0.3160612 -0.0041973 0.5721338 0.6375325 0.6528840 0.9187600 1.0334541 1.0424728 1.1146345 1.1295641 1.1344969 1.1549574 1.2361845 1.2787264 1.2796097 1.3168417 1.4977593 1.5598326 2.0949021 2.4213767 2.5587607 2.6875105 2.9601564 3.0303724 3.0333435 3.1367117 3.3058858 3.3341344 3.4242078 3.5191855 3.9468015 3.9728918 4.0727376 4.1750065 4.2278776 4.3157118 4.3466634 4.5043780 4.5750107 4.6238555 4.7237076 4.8111742 4.8914846 4.9037887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.35000 0.25000 -0.25000 17 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1724211 -0.5059729 -0.3248555 -0.3188202 0.0255918 0.5446226 0.6189128 0.6350520 0.9322214 1.0337184 1.0416136 1.1221188 1.1256477 1.1279075 1.1526788 1.2593541 1.2889081 1.3111791 1.3908199 1.5706598 1.6272450 2.1712474 2.3271311 2.4581006 2.5749117 2.8679642 2.9962775 3.0056925 3.1375633 3.3345747 3.3556264 3.3767009 3.5019864 3.8925869 3.9570554 4.0764101 4.1254107 4.1883992 4.2878853 4.3110267 4.4725715 4.5057632 4.5477920 4.8024793 4.8051499 4.9402990 4.9598003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4882.81 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.40000 0.30000 -0.30000 18 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1697302 -0.5346970 -0.3266560 -0.3218536 0.0500295 0.5199444 0.6039137 0.6181553 0.9528167 1.0343758 1.0405999 1.1218787 1.1222904 1.1279900 1.1516898 1.2652446 1.3108578 1.3435826 1.4670757 1.6458437 1.6934344 2.1850269 2.3160498 2.3610043 2.4648927 2.7783483 2.9662733 2.9767066 3.1415540 3.3184244 3.3671674 3.3744891 3.4835220 3.8132167 3.8472799 4.0596882 4.1513708 4.2139773 4.2602053 4.3071926 4.4115662 4.4618647 4.4723582 4.7974536 4.8777890 4.9754208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 446.35 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.45000 0.35000 -0.35000 19 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1674702 -0.5567740 -0.3276473 -0.3248600 0.0686045 0.4997502 0.5934902 0.6035609 0.9770327 1.0350397 1.0394898 1.1184935 1.1198647 1.1307579 1.1513389 1.2586329 1.3386336 1.3712313 1.5395400 1.7196924 1.7550938 2.1223662 2.2744960 2.3434272 2.4170665 2.7022369 2.9418600 2.9495585 3.1452042 3.2722533 3.3467280 3.4052873 3.4729493 3.7128147 3.8114901 4.0546513 4.1218688 4.2076897 4.2343849 4.3441189 4.3857012 4.4103316 4.4205864 4.7999544 4.9352375 4.9864832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40000 -0.40000 20 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1658755 -0.5714412 -0.3277480 -0.3275519 0.0809718 0.4855220 0.5880703 0.5922749 0.9997079 1.0351525 1.0382949 1.1160780 1.1184248 1.1324764 1.1512308 1.2488482 1.3624963 1.3895173 1.5989857 1.7847733 1.8064097 2.0656282 2.2084515 2.2636269 2.4920335 2.6491142 2.9250438 2.9282889 3.1470170 3.2325266 3.2958346 3.4330738 3.4727454 3.6658329 3.7859351 4.0631314 4.0995677 4.1825200 4.2133773 4.2968539 4.3711125 4.3819061 4.4513878 4.8020656 4.9687154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.45000 -0.45000 21 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1651149 -0.5782089 -0.3296775 -0.3269574 0.0868433 0.4784421 0.5849859 0.5877480 1.0140810 1.0343113 1.0370133 1.1148121 1.1179272 1.1332700 1.1511596 1.2424410 1.3776158 1.3948566 1.6313549 1.8253458 1.8347210 2.0340492 2.1797302 2.2080865 2.5373667 2.6266259 2.9166008 2.9180263 3.1473740 3.2023615 3.2647274 3.4530180 3.4700746 3.6531746 3.7719582 4.0811798 4.0813025 4.1636763 4.2039960 4.2720931 4.3576313 4.3583387 4.4828933 4.8026633 4.9757345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.50000 -0.50000 22 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1652699 -0.5768560 -0.3310377 -0.3253521 0.0860139 0.4792084 0.5821128 0.5923710 1.0118609 1.0354205 1.0356484 1.1149423 1.1183456 1.1331233 1.1510336 1.2441219 1.3811138 1.3860053 1.6239852 1.8224902 1.8241729 2.0399776 2.2015793 2.2050305 2.5280982 2.6307733 2.9164304 2.9221726 3.1617537 3.1822849 3.2816837 3.4585239 3.4624684 3.6580787 3.7712761 4.0665894 4.0978040 4.1618699 4.2116214 4.2779866 4.3526936 4.3700127 4.4764387 4.8045689 4.9575269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.55000 -0.55000 23 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1663238 -0.5674313 -0.3314987 -0.3230786 0.0784441 0.4878916 0.5838307 0.6015666 0.9945594 1.0342223 1.0381842 1.1163523 1.1197133 1.1320648 1.1508409 1.2529519 1.3646519 1.3722741 1.5803376 1.7723057 1.7871461 2.0803795 2.2428924 2.2764609 2.4674549 2.6640651 2.9273753 2.9369412 3.1709732 3.1927782 3.3365885 3.4378565 3.4627213 3.6825216 3.7846187 4.0593097 4.1068751 4.1822168 4.2339640 4.3117582 4.3688354 4.4018641 4.4350027 4.8070284 4.9202369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.60000 -0.60000 24 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1681642 -0.5502547 -0.3310018 -0.3203431 0.0642716 0.5039339 0.5900723 0.6147190 0.9709413 1.0327906 1.0403192 1.1187851 1.1221289 1.1300800 1.1506463 1.2636379 1.3346171 1.3526773 1.5153537 1.7034722 1.7316202 2.1414082 2.3061845 2.3740133 2.3886439 2.7259919 2.9475384 2.9597344 3.1651624 3.2239626 3.3987949 3.4115676 3.4596396 3.7465354 3.8112223 4.0621986 4.1205159 4.2115987 4.2656890 4.3326396 4.3731017 4.4274434 4.4473396 4.8026442 4.8754164 4.9736509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3547.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.65000 -0.65000 25 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1705973 -0.5259166 -0.3295689 -0.3173966 0.0437739 0.5262806 0.6005221 0.6309248 0.9475834 1.0314595 1.0419555 1.1219928 1.1257286 1.1271254 1.1506237 1.2712225 1.3003363 1.3256898 1.4414323 1.6287648 1.6676590 2.1945922 2.2945102 2.4186336 2.4850212 2.8075431 2.9747375 2.9869564 3.1604516 3.2479192 3.3768947 3.4474949 3.4608456 3.8495357 3.8648606 4.0743879 4.1431499 4.2173067 4.2568242 4.3026879 4.4345205 4.4889926 4.4951116 4.7781049 4.8387302 4.9267668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.70000 -0.70000 26 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1733727 -0.4952922 -0.3273019 -0.3145172 0.0173625 0.5535255 0.6145669 0.6489046 0.9291599 1.0304004 1.0433010 1.1201798 1.1284964 1.1305605 1.1511883 1.2657062 1.2723038 1.2961457 1.3664697 1.5541292 1.6001348 2.1470948 2.3471016 2.5116514 2.6019337 2.8989479 3.0078602 3.0148693 3.1540162 3.2615616 3.3435713 3.4704043 3.4798828 3.8982104 4.0175303 4.0857615 4.0923064 4.1929359 4.2822173 4.3414480 4.5065264 4.5330183 4.5602931 4.7331974 4.8195615 4.8808902 4.9979188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 611 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 611 1 allocate phsc 0.0 MB dimensions 611 Time for alm (hns) : 0.0 Time 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)) : 0.020 3801.65 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7603.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3041.32 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.75000 -0.75000 27 MATRIX SIZE 611 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1762128 -0.4595938 -0.3243733 -0.3119869 -0.0142846 0.5839564 0.6312527 0.6669153 0.9186512 1.0298527 1.0443840 1.1115694 1.1349659 1.1361296 1.1534394 1.2336887 1.2574337 1.2762984 1.2968927 1.4827837 1.5321465 2.0701486 2.4500346 2.6080691 2.7179086 2.9874354 3.0383826 3.0491179 3.1498891 3.2655884 3.3128537 3.4852156 3.5065735 3.9263804 3.9561564 4.1115861 4.2057543 4.2351119 4.3223179 4.3774354 4.5628327 4.5762445 4.6191375 4.6968295 4.7972303 4.8485841 4.9317178 4.9623321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 606 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 606 1 allocate phsc 0.0 MB dimensions 606 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.17 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5563.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3296.96 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.80000 -0.80000 28 MATRIX SIZE 606 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1788414 -0.4205395 -0.3209979 -0.3100643 -0.0499455 0.6155209 0.6492493 0.6826650 0.9174783 1.0300966 1.0450234 1.0982311 1.1407394 1.1425412 1.1595827 1.2066084 1.2205061 1.2479897 1.2673652 1.4171387 1.4662137 2.0039141 2.5669721 2.6985660 2.8237957 3.0486501 3.0529112 3.1042237 3.1618842 3.2648974 3.2903432 3.4965545 3.5255042 3.7760444 4.0217080 4.1303263 4.2604881 4.3149997 4.4028995 4.4437247 4.5962412 4.6009417 4.6693904 4.7194456 4.7520144 4.8304773 4.8807088 4.9185743 4.9481741 4.9873788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5591.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.85000 -0.85000 29 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1810104 -0.3808615 -0.3173600 -0.3089555 -0.0873147 0.6457003 0.6667875 0.6934462 0.9253173 1.0313679 1.0447064 1.0800091 1.1435603 1.1484524 1.1676270 1.1728226 1.1895968 1.2310352 1.2589942 1.3598423 1.4045805 1.9540117 2.6904413 2.7768428 2.9044413 3.0469886 3.0932914 3.1463288 3.1987524 3.2648262 3.2906616 3.4959456 3.5295243 3.6362158 4.0914164 4.1517662 4.2620480 4.3478782 4.4068933 4.5745545 4.6387912 4.6561026 4.7121754 4.7398103 4.7602215 4.8060081 4.8106289 4.8366134 4.9281858 4.9476702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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)) : 0.020 3895.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7791.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3116.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90000 -0.90000 30 MATRIX SIZE 616 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1825201 -0.3458344 -0.3134098 -0.3087868 -0.1216394 0.6713608 0.6817876 0.6967196 0.9391141 1.0337016 1.0421533 1.0602241 1.1368674 1.1459874 1.1502044 1.1605965 1.2001597 1.2304130 1.2527350 1.3162415 1.3494172 1.9217671 2.8079258 2.8432137 2.9364987 3.0573726 3.1102661 3.1397792 3.2492615 3.2737523 3.3167423 3.4831890 3.5067924 3.5372814 4.1562597 4.1796430 4.2426120 4.3626937 4.3896420 4.5936642 4.6705134 4.6989558 4.7176121 4.7253380 4.7689282 4.8245480 4.8373337 4.8431356 4.9224006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 610 1 allocate phsc 0.0 MB dimensions 610 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5674.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3362.68 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.20000 0.00000 0.00000 31 MATRIX SIZE 610 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1813980 -0.3642789 -0.3173007 -0.3173007 -0.0961759 0.6319635 0.6983700 0.6983700 0.9189331 1.0466275 1.0466275 1.0645505 1.1299184 1.1470865 1.1715712 1.1715712 1.1785828 1.2603599 1.2603599 1.2997285 1.4151653 1.9443359 2.7646246 2.7646246 2.8683597 3.1013114 3.1284899 3.1284899 3.1470711 3.2398662 3.3525139 3.5285793 3.5285793 3.5826302 4.1273046 4.1273046 4.2700752 4.3871318 4.3875182 4.5478654 4.5591103 4.6997049 4.7349629 4.7349629 4.7860033 4.7860033 4.8410682 4.8410682 4.9268412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5591.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.05000 -0.05000 32 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1799289 -0.3910380 -0.3213110 -0.3194239 -0.0704718 0.6086654 0.6942581 0.6964828 0.9047730 1.0453221 1.0494735 1.0802225 1.1237930 1.1444397 1.1782207 1.1810832 1.1980235 1.2610662 1.2703810 1.3345268 1.4654904 1.9757194 2.6685885 2.6980254 2.8553427 3.0653919 3.0911136 3.1127900 3.1389646 3.2224282 3.3422552 3.5438434 3.5809632 3.6452979 4.0841975 4.0988562 4.2782387 4.3772971 4.4121208 4.4528147 4.5391726 4.6254519 4.7110301 4.7447100 4.7715609 4.7929870 4.8424604 4.8472269 4.9896141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time 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)) : 0.020 3727.48 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.10000 -0.10000 33 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1778229 -0.4254361 -0.3252937 -0.3204599 -0.0413094 0.5870097 0.6803478 0.6881549 0.8967646 1.0419421 1.0503079 1.0972966 1.1201691 1.1355697 1.1752870 1.1975101 1.2403101 1.2740952 1.2836938 1.3885140 1.5221858 2.0245264 2.5489328 2.6195452 2.8339924 3.0093388 3.0499416 3.0744621 3.1087315 3.2257000 3.3302519 3.5361491 3.6255259 3.7563028 4.0233327 4.0654796 4.2775692 4.3449806 4.3907445 4.4225241 4.4686146 4.5427248 4.6606427 4.6788544 4.7809074 4.8596454 4.8861105 4.9159600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 611 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 611 1 allocate phsc 0.0 MB dimensions 611 Time for alm (hns) : 0.0 Time 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 7603.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5702.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3379.25 Mflops Seclr4(Backtransform (CPU)) : 0.010 447.99 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.35000 0.15000 -0.15000 34 MATRIX SIZE 611 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1752741 -0.4608575 -0.3288617 -0.3222924 -0.0130703 0.5678746 0.6607142 0.6748499 0.8978110 1.0398042 1.0496194 1.1101081 1.1182027 1.1277660 1.1675584 1.2160912 1.2915934 1.3007766 1.3044808 1.4521025 1.5822507 2.0893638 2.4322238 2.5320014 2.7670018 2.9652067 3.0179668 3.0313188 3.0532999 3.2373797 3.3400279 3.5114829 3.6335556 3.8948718 3.9591782 4.0260313 4.2333711 4.2478786 4.3578637 4.3748713 4.4166241 4.5878725 4.6105122 4.6116202 4.7990975 4.9223531 4.9387214 4.9768946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4743.53 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.40000 0.20000 -0.20000 35 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1725236 -0.4939149 -0.3316807 -0.3252527 0.0119884 0.5512161 0.6400788 0.6585346 0.9083415 1.0389706 1.0480372 1.1171077 1.1172004 1.1231439 1.1603235 1.2346964 1.3070116 1.3330291 1.3703198 1.5229244 1.6432303 2.1636206 2.3292843 2.4406361 2.6712466 2.8843401 2.9902063 3.0017236 3.0303066 3.2516515 3.3604970 3.4774557 3.6127493 3.8982800 3.9432802 4.0393608 4.1161268 4.2048882 4.3383249 4.3515375 4.3999159 4.5356400 4.5429922 4.6654846 4.8082434 4.9496988 4.9955927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 436.65 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.45000 0.25000 -0.25000 36 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1698386 -0.5225869 -0.3334957 -0.3291375 0.0328567 0.5363881 0.6225449 0.6411785 0.9271824 1.0389567 1.0459994 1.1150599 1.1164027 1.1259478 1.1550353 1.2495699 1.3179740 1.3650282 1.4455081 1.5987205 1.7028457 2.1884574 2.2963835 2.3518788 2.5689431 2.7952850 2.9529537 2.9569312 3.0572427 3.2652583 3.3801325 3.4414440 3.5716878 3.8248194 3.8434045 4.0546569 4.1584946 4.1656170 4.3250196 4.3658390 4.3791884 4.4666613 4.4695145 4.7400305 4.7740458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.30000 -0.30000 37 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1674879 -0.5455144 -0.3341479 -0.3335464 0.0492385 0.5228267 0.6109512 0.6244955 0.9517760 1.0390112 1.0437265 1.1114059 1.1159356 1.1291363 1.1515692 1.2562583 1.3304067 1.3918260 1.5210054 1.6761166 1.7587469 2.1185645 2.2729238 2.3630349 2.4801117 2.7175243 2.9182895 2.9209929 3.0859679 3.2720526 3.3831048 3.4128474 3.5243643 3.7103480 3.7960288 4.0600782 4.1364944 4.1830170 4.3399285 4.3556743 4.3843125 4.4096950 4.4239009 4.7383301 4.8025453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.55000 0.35000 -0.35000 38 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1657130 -0.5617533 -0.3380087 -0.3335843 0.0611441 0.5108792 0.6063776 0.6098281 0.9781866 1.0379211 1.0413075 1.1083485 1.1157612 1.1311666 1.1494056 1.2549144 1.3443968 1.4088432 1.5881850 1.7486500 1.8075531 2.0497337 2.2129623 2.3432970 2.4919771 2.6627513 2.8887554 2.8964352 3.1067162 3.2626904 3.3531582 3.4029611 3.4917230 3.6434751 3.7574104 4.0835813 4.1172262 4.1665085 4.3246445 4.3312657 4.3480937 4.3802723 4.4693718 4.7244604 4.8462106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3479.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.28 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.40000 -0.40000 39 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1647005 -0.5706877 -0.3420531 -0.3318585 0.0685820 0.5018538 0.5981844 0.6083867 1.0013357 1.0337606 1.0387759 1.1063790 1.1160053 1.1322566 1.1480488 1.2514841 1.3564768 1.4126461 1.6326090 1.8032778 1.8416988 2.0028992 2.1859856 2.2749129 2.5414856 2.6398296 2.8720560 2.8818500 3.1106090 3.2369883 3.3240327 3.4124685 3.4732781 3.6238363 3.7290181 4.1038543 4.1159036 4.1444962 4.2952505 4.2993659 4.3441668 4.3743693 4.4943733 4.7269603 4.8687510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.65000 0.45000 -0.45000 40 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1645583 -0.5720036 -0.3452530 -0.3291261 0.0713804 0.4972837 0.5902828 0.6158677 1.0125342 1.0285115 1.0361555 1.1062607 1.1167940 1.1324799 1.1471601 1.2524614 1.3633011 1.4022143 1.6361978 1.8228836 1.8456085 1.9944689 2.2077779 2.2374965 2.5495717 2.6390508 2.8702343 2.8793891 3.1119117 3.2040784 3.3337989 3.4312487 3.4630618 3.6318922 3.7131609 4.0927472 4.1179893 4.1548493 4.2927396 4.2949917 4.3411123 4.3815671 4.4920785 4.7255225 4.8715850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.50000 -0.50000 41 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1653017 -0.5656848 -0.3472570 -0.3256342 0.0691650 0.4983397 0.5865837 0.6276043 0.9977861 1.0334902 1.0348380 1.1079663 1.1182393 1.1318827 1.1465812 1.2597298 1.3628313 1.3794827 1.5977340 1.8056402 1.8085728 2.0261738 2.2477370 2.2769006 2.5116447 2.6543547 2.8818552 2.8897623 3.1269912 3.1695407 3.3768261 3.4518797 3.4630583 3.6612070 3.7126700 4.0846637 4.0980310 4.1913724 4.3112166 4.3157131 4.3529325 4.3977741 4.4682750 4.7073375 4.8594776 4.9920439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.55000 -0.55000 42 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1668513 -0.5520173 -0.3478073 -0.3217045 0.0614637 0.5056186 0.5873365 0.6423375 0.9737136 1.0308729 1.0412490 1.1107094 1.1204327 1.1305065 1.1463349 1.2697090 1.3484433 1.3541350 1.5354882 1.7426068 1.7651027 2.0831730 2.2881226 2.3759998 2.4420769 2.7006116 2.9047825 2.9117148 3.1348459 3.1416687 3.4082000 3.4714724 3.4973220 3.7222288 3.7295811 4.0825435 4.0866013 4.2342367 4.3176331 4.3402725 4.3990692 4.4185494 4.4353061 4.6699279 4.8413715 4.9464611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.60000 -0.60000 43 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1690434 -0.5316006 -0.3467468 -0.3177095 0.0478911 0.5191238 0.5925609 0.6586613 0.9491485 1.0284751 1.0457740 1.1141616 1.1234093 1.1282031 1.1466590 1.2774022 1.3135039 1.3372874 1.4651648 1.6651156 1.7118857 2.1540399 2.2886249 2.4218456 2.4913412 2.7700250 2.9369449 2.9425231 3.0999465 3.1505958 3.3942612 3.4900902 3.5680341 3.7637456 3.8266891 4.0868589 4.0909161 4.2508910 4.2878025 4.3736731 4.4356863 4.4385310 4.4601507 4.6246406 4.8267965 4.9066734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.010 442.97 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.65000 -0.65000 44 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1716509 -0.5053788 -0.3440135 -0.3140406 0.0283555 0.5383100 0.6020426 0.6748682 0.9288018 1.0265696 1.0490636 1.1179334 1.1250908 1.1270495 1.1481096 1.2783226 1.2795353 1.3133423 1.3959518 1.5864862 1.6516585 2.1866148 2.2676926 2.4859047 2.6148914 2.8515326 2.9775039 2.9792038 3.0647513 3.1591590 3.3658104 3.5079760 3.6255080 3.8130271 3.9700119 4.0946567 4.0960512 4.1586720 4.3306389 4.4045503 4.4574312 4.4800395 4.5009907 4.6000107 4.8144609 4.8743099 4.9821710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 611 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 611 1 allocate phsc 0.0 MB dimensions 611 Time for alm (hns) : 0.0 Time 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 7603.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5702.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3041.32 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.70000 -0.70000 45 MATRIX SIZE 611 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1744105 -0.4747185 -0.3396177 -0.3110707 0.0032673 0.5621618 0.6152720 0.6888231 0.9156667 1.0255306 1.0513833 1.1157221 1.1269522 1.1309631 1.1516917 1.2454222 1.2724378 1.2862594 1.3346656 1.5123442 1.5880578 2.1157513 2.3579740 2.5651914 2.7401182 2.9315899 3.0194039 3.0297393 3.0303713 3.1714896 3.3346225 3.5224293 3.6588634 3.8747048 3.9680349 4.1017937 4.1296801 4.1974177 4.3737192 4.4314928 4.4794205 4.4904218 4.5471607 4.6248333 4.7890884 4.8520413 4.8995557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time 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 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.75000 -0.75000 46 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1770513 -0.4415889 -0.3335965 -0.3091126 -0.0262100 0.5892908 0.6313924 0.6980059 0.9112007 1.0257850 1.0524343 1.1062279 1.1341002 1.1347403 1.1586010 1.2163276 1.2413508 1.2729871 1.2875737 1.4465992 1.5239941 2.0464019 2.4686857 2.6409640 2.8570058 2.9967647 2.9981056 3.0669960 3.0937731 3.1907092 3.3061867 3.5276116 3.6694203 3.8120267 3.9458664 4.1084807 4.2270162 4.3081375 4.4131920 4.4523529 4.5093013 4.5096316 4.6002671 4.6658477 4.7557467 4.8303194 4.8491870 4.9655534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5591.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80000 -0.80000 47 MATRIX SIZE 607 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1793216 -0.4089120 -0.3260020 -0.3083795 -0.0577877 0.6179332 0.6491389 0.6999431 0.9152672 1.0276951 1.0509512 1.0931082 1.1386463 1.1419714 1.1689976 1.1924047 1.2037335 1.2546944 1.2649088 1.3934918 1.4620394 1.9917291 2.5854822 2.7083248 2.9258275 2.9932240 3.0526674 3.1255527 3.1402204 3.2287892 3.2852078 3.5180444 3.6507049 3.6679624 4.0219284 4.1217170 4.2871317 4.3235443 4.4411311 4.4931176 4.5689716 4.6183974 4.6291123 4.7084329 4.7361577 4.8082655 4.8633349 4.8954194 4.9176006 4.9950559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 605 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 605 1 allocate phsc 0.0 MB dimensions 605 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2952.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.00000 0.00000 48 MATRIX SIZE 605 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1787548 -0.4021585 -0.3265075 -0.3265075 -0.0570455 0.5904537 0.7028572 0.7028572 0.8873401 1.0543764 1.0543764 1.0816485 1.1141370 1.1304614 1.1914792 1.1914792 1.2082274 1.2850857 1.2850857 1.3280396 1.5090785 1.9998945 2.6423918 2.6423918 2.7822000 3.0285990 3.1087523 3.1087523 3.1262831 3.1762861 3.3773460 3.5804360 3.5804360 3.6892197 4.0848892 4.0848892 4.2556276 4.3303831 4.3515405 4.4793858 4.5115541 4.6280350 4.6599744 4.6599744 4.8105165 4.8105165 4.8610776 4.8610776 4.9652179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 605 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 605 1 allocate phsc 0.0 MB dimensions 605 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5536.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3280.67 Mflops Seclr4(Backtransform (CPU)) : 0.010 448.38 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.35000 0.05000 -0.05000 49 MATRIX SIZE 605 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1769319 -0.4251920 -0.3315926 -0.3301389 -0.0396929 0.5768754 0.6999497 0.7022911 0.8747871 1.0540074 1.0568200 1.0933819 1.1080333 1.1207525 1.1933891 1.1994561 1.2385674 1.3023324 1.3050306 1.3613764 1.5581301 2.0412065 2.5516731 2.5764749 2.7470584 2.9871319 3.0731016 3.0742243 3.1219422 3.1582671 3.3688990 3.5910016 3.6512073 3.7403695 4.0529766 4.0627431 4.2420122 4.2535004 4.3256702 4.4861808 4.5175711 4.5208330 4.5999659 4.6177818 4.8201627 4.8493038 4.9025677 4.9094168 4.9738041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5646.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3011.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.10000 -0.10000 50 MATRIX SIZE 609 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1746276 -0.4538149 -0.3360852 -0.3326485 -0.0218501 0.5683847 0.6869954 0.6951557 0.8710959 1.0512155 1.0567132 1.1054150 1.1055836 1.1146611 1.1849250 1.2087164 1.2832804 1.3280370 1.3292080 1.4146890 1.6098892 2.0988413 2.4379703 2.5013138 2.7157296 2.9665619 3.0241251 3.0289567 3.0613645 3.1575777 3.3610142 3.5812238 3.7403463 3.7974955 3.9926469 4.0139355 4.2002867 4.2514276 4.2769055 4.3909776 4.4768438 4.5072588 4.5925532 4.5986944 4.8116495 4.9125714 4.9532549 4.9744438 4.9884876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3086.34 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.45000 0.15000 -0.15000 51 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1720581 -0.4829253 -0.3395790 -0.3360850 -0.0053146 0.5640379 0.6685072 0.6828569 0.8774082 1.0492106 1.0547771 1.1053004 1.1081094 1.1168538 1.1739424 1.2197140 1.3252928 1.3621049 1.3640488 1.4793614 1.6624549 2.1679676 2.3298318 2.4210427 2.6676059 2.9328309 2.9760372 2.9763705 3.0071274 3.1638234 3.3736251 3.5575096 3.7244136 3.8825043 3.9241644 3.9902146 4.1586645 4.2064945 4.2205389 4.3460886 4.4649035 4.5056333 4.5697267 4.6014557 4.8158070 4.9538962 4.9922581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4836.09 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20000 -0.20000 52 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1694712 -0.5095088 -0.3417691 -0.3409826 0.0092640 0.5615169 0.6500564 0.6672873 0.8931718 1.0480847 1.0518880 1.1046302 1.1064709 1.1227931 1.1642195 1.2310735 1.3430842 1.3943058 1.4279018 1.5522454 1.7145238 2.1923820 2.2856152 2.3419674 2.6102916 2.8310939 2.9260709 2.9311818 3.0275105 3.1768453 3.3940764 3.5232764 3.6622684 3.8148515 3.8568674 4.0656661 4.1104756 4.1803257 4.2131578 4.3422660 4.4318386 4.5150033 4.5209217 4.6291504 4.7926075 4.9893426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.25000 -0.25000 53 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1671232 -0.5317122 -0.3470513 -0.3424690 0.0218474 0.5572651 0.6372914 0.6503653 0.9166896 1.0470426 1.0485757 1.1013430 1.1080917 1.1267300 1.1566329 1.2408673 1.3494855 1.4206781 1.5007732 1.6296421 1.7652549 2.1122444 2.2716639 2.3561901 2.5542755 2.7320624 2.8791640 2.8908420 3.0635339 3.1967447 3.4093286 3.4806455 3.5868758 3.7032678 3.7957823 4.0829253 4.1362083 4.1462681 4.2350313 4.3786807 4.4041064 4.4759946 4.5000777 4.6754290 4.7408323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.30000 -0.30000 54 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1652531 -0.5483319 -0.3536347 -0.3416198 0.0325627 0.5486604 0.6337368 0.6339865 0.9450837 1.0445833 1.0450581 1.0985235 1.1097837 1.1291615 1.1510617 1.2476837 1.3504183 1.4367906 1.5702654 1.7055325 1.8136266 2.0325676 2.2191457 2.3957956 2.5275703 2.6659621 2.8400850 2.8570609 3.0923447 3.2214940 3.4029810 3.4334540 3.5206369 3.6236112 3.7439103 4.0977388 4.1222099 4.1333564 4.2633603 4.3713758 4.3856582 4.4773069 4.5026943 4.7021089 4.7209755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.65000 0.35000 -0.35000 55 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1640557 -0.5586062 -0.3599549 -0.3392920 0.0414069 0.5372277 0.6187232 0.6392742 0.9743301 1.0383155 1.0414143 1.0967197 1.1114828 1.1305557 1.1471003 1.2522151 1.3491356 1.4393799 1.6218143 1.7693428 1.8560039 1.9725055 2.1960604 2.3483638 2.5523513 2.6516688 2.8143385 2.8324621 3.0940004 3.2431282 3.3822656 3.3918067 3.4802024 3.5993373 3.7024403 4.1081411 4.1154332 4.1183846 4.2924066 4.3337190 4.3783387 4.4556389 4.5286650 4.7051337 4.7582655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.40000 -0.40000 56 MATRIX SIZE 613 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1636578 -0.5621417 -0.3652486 -0.3356828 0.0480672 0.5265185 0.6063417 0.6499407 0.9996018 1.0260775 1.0376927 1.0967209 1.1133002 1.1311450 1.1443282 1.2578238 1.3473854 1.4276134 1.6343300 1.8066515 1.8805910 1.9501885 2.2151146 2.2895575 2.5640290 2.6630614 2.8077966 2.8194352 3.0744906 3.2393366 3.3781915 3.3802641 3.4776752 3.6089857 3.6717607 4.0990414 4.1034545 4.1377159 4.2908095 4.3411211 4.3823388 4.4380852 4.5186434 4.7162595 4.7867529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.45000 -0.45000 57 MATRIX SIZE 613 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1641020 -0.5588945 -0.3688398 -0.3311075 0.0518660 0.5191514 0.5973444 0.6633937 1.0021731 1.0231318 1.0339662 1.0985735 1.1154088 1.1310505 1.1424474 1.2673121 1.3450628 1.4036713 1.6012208 1.8107415 1.8669879 1.9721669 2.2675453 2.2787695 2.5555447 2.6609058 2.8189599 2.8191653 3.0643987 3.2015767 3.3954928 3.4085388 3.5076779 3.6429003 3.6526750 4.0831695 4.1073701 4.1602959 4.2783062 4.3753180 4.3926056 4.4274000 4.5110529 4.6809884 4.8083569 4.9867449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.50000 -0.50000 58 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1653411 -0.5491759 -0.3701694 -0.3259821 0.0518301 0.5166651 0.5922814 0.6777201 0.9784383 1.0303713 1.0356122 1.1016082 1.1179529 1.1303350 1.1413645 1.2789127 1.3410579 1.3717409 1.5430256 1.7886545 1.8112000 2.0215175 2.2863524 2.3749808 2.5065711 2.6835538 2.8308336 2.8432678 3.0617920 3.1517404 3.4196717 3.4535088 3.5603895 3.6479939 3.7119222 4.0667198 4.1184841 4.1904805 4.2752458 4.3888806 4.3999859 4.4384223 4.5272767 4.5923607 4.8249973 4.9466522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.55000 -0.55000 59 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1672441 -0.5336717 -0.3688020 -0.3207951 0.0468971 0.5199158 0.5915258 0.6911407 0.9534580 1.0271414 1.0443893 1.1055080 1.1209540 1.1288630 1.1412610 1.2876352 1.3335517 1.3362610 1.4789928 1.7324549 1.7496779 2.0861443 2.3010551 2.4605482 2.4905776 2.7367148 2.8513061 2.8801400 3.0597951 3.1019986 3.4166335 3.4978734 3.6485300 3.6638247 3.8153214 4.0546647 4.1326971 4.2055135 4.2868558 4.3728561 4.4145678 4.4659942 4.4789571 4.5681237 4.8323084 4.9095951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 451.67 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.60000 -0.60000 60 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1696129 -0.5134691 -0.3644260 -0.3160660 0.0362565 0.5292408 0.5952567 0.7017540 0.9321809 1.0246251 1.0501180 1.1105287 1.1242154 1.1262161 1.1426531 1.2900470 1.3007787 1.3195540 1.4195917 1.6480412 1.6999291 2.1627206 2.2544952 2.4820886 2.6171365 2.8049187 2.8748759 2.9290690 3.0584367 3.0640933 3.3927648 3.5293358 3.7070766 3.7429617 3.9437697 4.0609366 4.1408582 4.1453802 4.3319177 4.3645660 4.3913741 4.4366393 4.4939504 4.6141979 4.8185372 4.8757611 4.9727959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.010 445.86 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.65000 -0.65000 61 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1722066 -0.4900811 -0.3568855 -0.3122916 0.0197491 0.5444663 0.6034311 0.7075368 0.9174081 1.0232673 1.0536037 1.1168556 1.1219358 1.1274200 1.1462282 1.2677207 1.2863602 1.2968181 1.3697687 1.5678538 1.6435844 2.1740474 2.2588192 2.5364645 2.7486437 2.8746056 2.8917387 2.9913188 3.0295808 3.0807734 3.3621072 3.5445511 3.7750501 3.8037339 4.0057010 4.0587114 4.1332522 4.1434298 4.3492105 4.3824912 4.3943457 4.4716266 4.5094124 4.6506934 4.7846229 4.8511532 4.8807613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time 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 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.88 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3011.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.70000 -0.70000 62 MATRIX SIZE 609 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1747683 -0.4654158 -0.3463241 -0.3098839 -0.0017785 0.5648973 0.6157180 0.7066290 0.9104398 1.0235349 1.0548077 1.1146182 1.1253918 1.1306659 1.1520995 1.2388040 1.2675964 1.2804639 1.3275450 1.4986829 1.5839827 2.1044553 2.3599958 2.5911976 2.8666856 2.9003136 2.9382805 3.0287887 3.0572466 3.1178656 3.3318957 3.5444781 3.8026702 3.8579048 3.8614800 4.1161569 4.1393283 4.2847060 4.3402412 4.4318811 4.4575092 4.4970503 4.5152461 4.6649397 4.7590285 4.8225305 4.8439805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5646.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3346.17 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.00000 0.00000 63 MATRIX SIZE 609 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1754078 -0.4350942 -0.3378015 -0.3378015 -0.0358783 0.5735369 0.7102247 0.7102247 0.8560713 1.0615383 1.0615383 1.0952578 1.0987374 1.1083212 1.2048413 1.2048413 1.2513983 1.3322637 1.3322637 1.3598792 1.5978412 2.0745133 2.5251248 2.5251248 2.6444804 2.9686542 3.0536308 3.0536308 3.1049817 3.1587516 3.4114993 3.6165589 3.6165589 3.8042878 4.0840021 4.0840021 4.1149508 4.2126009 4.2904494 4.4633374 4.5007099 4.5007099 4.5622147 4.6175350 4.8544860 4.8544860 4.8957897 4.9427094 4.9427094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time 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 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5591.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.45000 0.05000 -0.05000 64 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1733903 -0.4534676 -0.3433398 -0.3426839 -0.0311603 0.5768722 0.7085654 0.7110036 0.8457618 1.0620671 1.0632229 1.0937628 1.1004204 1.1036091 1.2024201 1.2091445 1.2818491 1.3614618 1.3619251 1.3917616 1.6391278 2.1241220 2.4379007 2.4649237 2.5927347 2.9643431 3.0058827 3.0112170 3.0844222 3.1451245 3.4043642 3.6195578 3.6872181 3.8437006 3.9962034 4.0541226 4.1107236 4.2203392 4.2632111 4.3948426 4.4080085 4.4657734 4.5461864 4.6805863 4.8463749 4.8873671 4.8972979 4.9970978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.10000 -0.10000 65 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1710680 -0.4756729 -0.3477187 -0.3473048 -0.0256839 0.5851036 0.6967832 0.7049813 0.8461515 1.0603909 1.0614991 1.0933410 1.0958414 1.1124811 1.1911756 1.2140938 1.3244628 1.3906766 1.3960281 1.4438887 1.6812654 2.1864134 2.3285750 2.3983668 2.5645781 2.9392860 2.9515817 2.9940575 3.0733239 3.0804240 3.3993356 3.6076229 3.7873941 3.8392753 3.9203241 3.9804268 4.1196011 4.2053583 4.2286304 4.3295078 4.3716514 4.4657360 4.5416318 4.7068290 4.8433957 4.9049510 4.9518605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.15000 -0.15000 66 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1686631 -0.4977607 -0.3535327 -0.3505691 -0.0190859 0.5949549 0.6804795 0.6935235 0.8570982 1.0578182 1.0587083 1.0927883 1.0956054 1.1192768 1.1782787 1.2203234 1.3634196 1.4273946 1.4287702 1.5095016 1.7248200 2.1983300 2.2838242 2.3311199 2.5423721 2.8644387 2.8994182 2.9791446 3.0267556 3.0879078 3.4134202 3.5835551 3.7255413 3.8098766 3.8993133 3.9741455 4.1131331 4.1559668 4.1902007 4.3278690 4.3805416 4.4910083 4.5312964 4.7026051 4.8136598 4.9543151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.20000 -0.20000 67 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1664119 -0.5172220 -0.3616592 -0.3516576 -0.0110949 0.6005673 0.6677706 0.6784624 0.8773903 1.0535090 1.0567362 1.0904818 1.0987417 1.1237882 1.1668003 1.2271895 1.3791987 1.4549489 1.4833465 1.5832434 1.7711190 2.1055867 2.2710161 2.3531357 2.5338970 2.7675378 2.8511177 2.8979763 3.0689222 3.1074453 3.4324791 3.5468826 3.6318629 3.7086548 3.8218195 4.0440533 4.0904964 4.1455973 4.1848704 4.3613148 4.3901525 4.5087016 4.5416654 4.6790118 4.7586114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.65000 0.25000 -0.25000 68 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1645412 -0.5325325 -0.3709415 -0.3508944 -0.0017853 0.5948281 0.6616119 0.6671238 0.9050695 1.0490348 1.0530047 1.0888453 1.1019244 1.1265884 1.1575340 1.2340145 1.3770094 1.4705033 1.5462850 1.6585938 1.8211910 2.0173042 2.2272022 2.4018737 2.5572008 2.6696785 2.8085828 2.8350379 3.1030178 3.1387319 3.4423579 3.4967094 3.5475365 3.6182855 3.7543938 4.0466114 4.0996450 4.1118026 4.2245426 4.3967150 4.3990115 4.5202280 4.6011059 4.6438270 4.7061022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3479.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.28 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.30000 -0.30000 69 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1632441 -0.5428064 -0.3801791 -0.3483361 0.0084190 0.5800581 0.6445679 0.6769505 0.9371225 1.0444953 1.0452705 1.0882797 1.1049211 1.1282458 1.1504202 1.2410969 1.3660360 1.4722723 1.5982912 1.7268280 1.8736725 1.9470583 2.2097170 2.3926373 2.5767645 2.6434664 2.7742743 2.7872413 3.1016037 3.1802391 3.4353133 3.4378997 3.4880814 3.5828713 3.7000560 4.0451258 4.0926686 4.0957556 4.2591056 4.3777855 4.4102475 4.5764521 4.6030028 4.6617821 4.6902160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.35000 -0.35000 70 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1626568 -0.5476451 -0.3880807 -0.3441864 0.0188050 0.5632995 0.6286286 0.6905458 0.9695194 1.0315750 1.0399343 1.0890257 1.1077911 1.1291445 1.1451229 1.2502781 1.3525169 1.4594823 1.6181052 1.7769526 1.9105089 1.9209487 2.2278012 2.3367697 2.5672019 2.6936050 2.7505942 2.7559562 3.0598709 3.2268362 3.3718231 3.4186412 3.4970485 3.5883033 3.6579592 4.0482567 4.0892927 4.0910371 4.2729938 4.3604517 4.4206595 4.5640871 4.5788254 4.7210671 4.7259581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 -0.40000 71 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1628421 -0.5470876 -0.3934451 -0.3387906 0.0283838 0.5482069 0.6148426 0.7042027 0.9973706 1.0124302 1.0354399 1.0908503 1.1107310 1.1295196 1.1412952 1.2638523 1.3401092 1.4345185 1.5937383 1.8009633 1.9149651 1.9441174 2.2844302 2.2872965 2.5790708 2.6973262 2.7390269 2.7531636 3.0194527 3.2449264 3.3448384 3.4146819 3.5468845 3.6196444 3.6260199 4.0537015 4.0961727 4.1015546 4.2629405 4.3602913 4.4177935 4.5384588 4.5697449 4.7191314 4.7783957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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)) : 0.020 3972.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.45000 -0.45000 72 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1637805 -0.5415969 -0.3952301 -0.3326233 0.0358979 0.5365264 0.6040732 0.7157457 0.9865096 1.0214515 1.0311819 1.0935552 1.1139507 1.1294839 1.1387319 1.2813622 1.3299096 1.4017744 1.5429758 1.7994447 1.8945914 1.9695246 2.2825473 2.3727069 2.5739468 2.6820931 2.7393540 2.7706703 3.0000086 3.1964864 3.3961736 3.4348359 3.5925668 3.6032477 3.6962134 4.0595988 4.1114919 4.1283042 4.2542371 4.3578346 4.3871541 4.5390045 4.5395423 4.6848349 4.8288490 4.9894785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.50000 -0.50000 73 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1653730 -0.5320273 -0.3926058 -0.3262629 0.0398895 0.5294425 0.5970401 0.7232928 0.9622945 1.0274331 1.0366072 1.0973748 1.1175253 1.1289513 1.1374923 1.2970314 1.3222260 1.3657389 1.4873518 1.7779535 1.8207540 2.0228018 2.3018802 2.4817313 2.5256337 2.7116852 2.7492027 2.8059304 2.9919554 3.1373423 3.4405097 3.4714169 3.5904391 3.6666738 3.8032873 4.0614758 4.1298845 4.1666084 4.2659790 4.3364105 4.3371635 4.4606411 4.5543641 4.6895366 4.8547543 4.9483898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.55000 -0.55000 74 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1674537 -0.5195097 -0.3850868 -0.3203473 0.0389488 0.5279592 0.5943359 0.7251146 0.9412424 1.0245718 1.0462105 1.1027158 1.1212079 1.1276074 1.1380262 1.3014095 1.3179949 1.3298934 1.4386999 1.7314895 1.7419735 2.0888349 2.2928133 2.4966057 2.6015624 2.7635443 2.7650906 2.8604406 2.9963998 3.0858593 3.4218213 3.5393353 3.6015853 3.7657936 3.9275972 4.0541011 4.1361674 4.2030975 4.2637773 4.2916362 4.3035300 4.4211100 4.5659645 4.7043874 4.8357821 4.9041240 4.9875527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.010 453.13 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.60000 -0.60000 75 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1698100 -0.5052150 -0.3728093 -0.3155086 0.0321772 0.5328735 0.5963990 0.7199686 0.9259071 1.0230419 1.0516460 1.1095775 1.1244856 1.1250881 1.1410038 1.2958079 1.2966205 1.3102853 1.4013558 1.6438057 1.6959481 2.1671795 2.2397593 2.5099262 2.7125789 2.7941412 2.8190443 2.9292901 3.0217716 3.0485240 3.3927058 3.5530561 3.6767055 3.8446948 4.0391727 4.0521092 4.0719896 4.1818822 4.2531359 4.3140851 4.3549312 4.4316361 4.5544809 4.6938788 4.7994078 4.8735229 4.9036377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.00000 0.00000 76 MATRIX SIZE 617 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1716761 -0.4610943 -0.3499434 -0.3499434 -0.0401412 0.5924421 0.7202637 0.7202637 0.8273022 1.0681205 1.0681205 1.0850144 1.0906917 1.1052039 1.2116055 1.2116055 1.2952994 1.3927717 1.3972108 1.3972108 1.6681649 2.1654396 2.4213300 2.4213300 2.4737384 2.9692161 2.9692161 2.9765564 3.0333488 3.1958391 3.4532017 3.6338561 3.6338561 3.9060395 3.9085113 4.1233769 4.1233769 4.1584584 4.2330308 4.3505017 4.3505017 4.4192434 4.5048961 4.7824980 4.8197918 4.8889085 4.8889085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.55000 0.05000 -0.05000 77 MATRIX SIZE 613 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1696450 -0.4745622 -0.3558056 -0.3553189 -0.0468396 0.6125967 0.7194935 0.7220363 0.8197416 1.0680119 1.0693665 1.0826595 1.0849749 1.1106664 1.2074546 1.2138478 1.3248560 1.4227774 1.4303620 1.4327556 1.6976004 2.2203712 2.3248093 2.3711690 2.4395328 2.9120909 2.9144447 3.0048045 3.0113120 3.1794219 3.4461896 3.6333838 3.6989770 3.8139996 3.9212085 4.0570558 4.1280502 4.2095049 4.2205587 4.2821805 4.2849228 4.4135699 4.4911499 4.8162673 4.8368187 4.8934186 4.9387768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 444.92 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.10000 -0.10000 78 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1674902 -0.4901318 -0.3631339 -0.3590246 -0.0493238 0.6337274 0.7089862 0.7167201 0.8242100 1.0631958 1.0684422 1.0821027 1.0860444 1.1164976 1.1951751 1.2164277 1.3652409 1.4573079 1.4642862 1.4763988 1.7307509 2.2022822 2.2942548 2.3185432 2.4372540 2.8422926 2.8567064 3.0083822 3.0470775 3.1040057 3.4427000 3.6214066 3.6962440 3.8290142 3.8781530 3.9656211 4.1076882 4.1791302 4.1841506 4.3008315 4.3079214 4.4271387 4.4954952 4.8293250 4.8415920 4.9043514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 624 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 624 1 allocate phsc 0.0 MB dimensions 624 Time for alm (hns) : 0.0 Time 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 8099.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6074.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3599.56 Mflops Seclr4(Backtransform (CPU)) : 0.010 438.05 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.15000 -0.15000 79 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1654219 -0.5047858 -0.3733530 -0.3607675 -0.0466486 0.6486480 0.6983413 0.7056552 0.8393566 1.0577863 1.0659360 1.0811406 1.0904877 1.1209465 1.1811580 1.2198160 1.4013232 1.4831547 1.4911038 1.5411718 1.7720966 2.0982699 2.2708508 2.3510952 2.4613824 2.7621685 2.8018281 3.0053528 3.0217345 3.0973285 3.4570346 3.5971298 3.6078472 3.7589571 3.8750132 3.9349532 4.0776850 4.1276915 4.1839891 4.3436071 4.3622597 4.4612109 4.5039258 4.7799914 4.8271053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.20000 -0.20000 80 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1636465 -0.5166884 -0.3859267 -0.3604108 -0.0390941 0.6439788 0.6905602 0.7029534 0.8636046 1.0525643 1.0609781 1.0815788 1.0947009 1.1238545 1.1684430 1.2239722 1.4107314 1.5069617 1.5229952 1.6113842 1.8237849 2.0054867 2.2372826 2.3786641 2.5293440 2.6754713 2.7521276 2.9127164 3.0506067 3.1372881 3.4735661 3.5276793 3.5575529 3.6550584 3.7921460 3.9630794 4.0734039 4.0853681 4.2073364 4.3990028 4.4017211 4.5122794 4.5259305 4.7241228 4.8018340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.25000 -0.25000 81 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1623456 -0.5249380 -0.3990994 -0.3579763 -0.0277463 0.6252876 0.6731422 0.7182629 0.8949471 1.0474792 1.0523934 1.0828596 1.0984767 1.1256180 1.1579881 1.2291794 1.3975125 1.5086589 1.5674056 1.6792434 1.8799053 1.9355932 2.2268503 2.3820558 2.5950874 2.6165243 2.7098815 2.8375711 3.0938418 3.1351627 3.4727893 3.4902861 3.5003679 3.5851267 3.7231690 3.9633943 4.0612163 4.0740108 4.2284716 4.4097337 4.4308540 4.5638738 4.6112387 4.6804568 4.7778222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.30000 -0.30000 82 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1616547 -0.5293808 -0.4106672 -0.3536460 -0.0139816 0.6035782 0.6549371 0.7336488 0.9303147 1.0390407 1.0424804 1.0844501 1.1019217 1.1266867 1.1498528 1.2367435 1.3764783 1.4953660 1.5923270 1.7366527 1.8766538 1.9583257 2.2459162 2.3501066 2.5561189 2.6774882 2.6879747 2.7869631 3.0750106 3.1499641 3.4287732 3.4539020 3.5080377 3.5713464 3.6695338 3.9704200 4.0564739 4.0675783 4.2388934 4.3908342 4.4489412 4.5961985 4.6344074 4.7312740 4.7783879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 610 1 allocate phsc 0.0 MB dimensions 610 Time for alm (hns) : 0.0 Time 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)) : 0.020 3783.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3362.68 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.35000 -0.35000 83 MATRIX SIZE 610 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1616470 -0.5305311 -0.4183961 -0.3477614 0.0007764 0.5822623 0.6372795 0.7455293 0.9656557 1.0206136 1.0376304 1.0860783 1.1052984 1.1274139 1.1437742 1.2487901 1.3557720 1.4697049 1.5808469 1.7764514 1.8760463 2.0062382 2.2910428 2.2957038 2.5684239 2.6570453 2.7117115 2.7643345 3.0017189 3.2163332 3.3519554 3.4409841 3.5703874 3.5823406 3.6283922 3.9919506 4.0635374 4.0706254 4.2361676 4.3674567 4.4457659 4.5991447 4.6053232 4.7884769 4.8177698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.40000 -0.40000 84 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1623240 -0.5294054 -0.4202908 -0.3408178 0.0150566 0.5627621 0.6213379 0.7518934 0.9954270 0.9999716 1.0331040 1.0879766 1.1089139 1.1279907 1.1394690 1.2665554 1.3384719 1.4363181 1.5428417 1.7951287 1.9044159 2.0042268 2.2639576 2.3713322 2.6036433 2.6499455 2.7113270 2.7246384 2.9619106 3.2543643 3.3148868 3.4534006 3.5970856 3.6058606 3.6484811 4.0293992 4.0692586 4.1019819 4.2273291 4.3383882 4.4130541 4.5441391 4.6122442 4.7988129 4.8751074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.45000 -0.45000 85 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1636148 -0.5270384 -0.4150775 -0.3334453 0.0272680 0.5462408 0.6082029 0.7510844 0.9758443 1.0210312 1.0291766 1.0909507 1.1129655 1.1283823 1.1368324 1.2879483 1.3245900 1.3997710 1.4994686 1.7934023 1.9082174 1.9785230 2.2835198 2.4626298 2.6038039 2.6577234 2.6977850 2.7292904 2.9521469 3.1923371 3.3936683 3.4613561 3.5744333 3.6577079 3.7346514 4.0727711 4.0952297 4.1481510 4.2187914 4.2950897 4.3576683 4.4794778 4.6192117 4.8007815 4.9083783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3446.05 Mflops Seclr4(Backtransform (CPU)) : 0.010 434.96 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.50000 -0.50000 86 MATRIX SIZE 615 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1653852 -0.5238454 -0.4028279 -0.3263701 0.0357263 0.5340958 0.5988955 0.7420914 0.9561248 1.0262032 1.0370030 1.0958735 1.1172966 1.1283443 1.1361235 1.3068637 1.3130026 1.3635079 1.4634381 1.7743958 1.8251373 2.0242370 2.3035250 2.5415588 2.5503287 2.6888233 2.7277487 2.7842468 2.9616753 3.1320963 3.4477014 3.4880298 3.5606256 3.7218536 3.8346021 4.0875454 4.1611636 4.1823425 4.2036751 4.2726540 4.2933374 4.4361220 4.6098623 4.7781649 4.8765972 4.9570559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.00000 0.00000 87 MATRIX SIZE 617 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1679220 -0.4796885 -0.3617124 -0.3617124 -0.0653632 0.6434380 0.7319889 0.7319889 0.8023912 1.0735288 1.0744110 1.0744110 1.0777916 1.1120335 1.2152155 1.2152155 1.3381623 1.4245556 1.4699670 1.4699670 1.7123181 2.2693612 2.2986956 2.3388364 2.3388364 2.8628438 2.8628438 2.9666301 3.0385451 3.2330405 3.4995681 3.6446000 3.6446000 3.7153899 3.9583928 4.1016514 4.1838060 4.1838060 4.2015450 4.2157290 4.2157290 4.3815911 4.4582657 4.7748855 4.9350710 4.9350710 4.9675300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.05000 -0.05000 88 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1660627 -0.4883840 -0.3683701 -0.3663785 -0.0777089 0.6741253 0.7314444 0.7340915 0.7981151 1.0664011 1.0734683 1.0766753 1.0800259 1.1154799 1.2105062 1.2164137 1.3660848 1.4524497 1.5003348 1.5050284 1.7314173 2.1901668 2.3034438 2.3133988 2.3518616 2.7996243 2.8034312 2.9470449 3.0873042 3.2131705 3.4910078 3.6242593 3.6451169 3.7170237 3.9280465 4.0312850 4.1445597 4.1524905 4.1602178 4.2502098 4.2664606 4.3782084 4.4501703 4.7924295 4.9457909 4.9490531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.10000 -0.10000 89 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1642472 -0.4973793 -0.3790308 -0.3689575 -0.0815451 0.6967470 0.7257175 0.7288289 0.8067601 1.0603092 1.0699906 1.0781528 1.0852607 1.1190012 1.1978154 1.2175488 1.4037687 1.4985572 1.5135106 1.5355819 1.7645949 2.0847103 2.2708037 2.3228971 2.4263370 2.7275612 2.7444632 2.9488253 3.1288131 3.1498597 3.4875505 3.5416032 3.6339961 3.7965049 3.8575904 3.9406970 4.0886187 4.0940555 4.1521161 4.3240647 4.3319677 4.3978379 4.4679059 4.8024451 4.9555248 4.9815404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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)) : 0.020 3972.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7944.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.15000 -0.15000 90 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1626553 -0.5043784 -0.3943102 -0.3692559 -0.0767172 0.6893903 0.7174582 0.7400935 0.8256257 1.0549228 1.0652342 1.0799622 1.0898456 1.1215795 1.1830563 1.2191411 1.4361170 1.5165339 1.5384401 1.5723394 1.8152003 1.9942652 2.2494114 2.3318004 2.5155716 2.6515400 2.6898604 2.9699597 3.0371421 3.1915449 3.4656114 3.5017618 3.6080641 3.7123038 3.8510763 3.8989863 4.0484889 4.0539727 4.1626931 4.3843123 4.3857206 4.4365255 4.5161338 4.7604998 4.9520457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.20000 -0.20000 91 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1614483 -0.5083112 -0.4122623 -0.3672467 -0.0648772 0.6680322 0.7015531 0.7600548 0.8532406 1.0498691 1.0579225 1.0818138 1.0937845 1.1231863 1.1694525 1.2217025 1.4355154 1.5362987 1.5454167 1.6305033 1.8646033 1.9385821 2.2474005 2.3386074 2.5771712 2.6085593 2.6421302 2.9464805 3.0086827 3.1903351 3.4227356 3.5224849 3.5634779 3.6232233 3.7703579 3.9117477 4.0214348 4.0520539 4.1738821 4.4104917 4.4315604 4.4876710 4.6094638 4.7123165 4.9418671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.25000 -0.25000 92 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1607510 -0.5094369 -0.4294724 -0.3630721 -0.0482906 0.6435302 0.6827151 0.7750873 0.8876880 1.0449769 1.0468664 1.0832988 1.0972459 1.1242112 1.1581960 1.2262030 1.4109281 1.5328603 1.5613712 1.6892468 1.8494742 1.9828689 2.2689837 2.3241332 2.5324768 2.6039147 2.6802398 2.8790548 3.0631018 3.1154081 3.4332285 3.4993716 3.5381701 3.5742721 3.7039990 3.9190257 4.0152176 4.0526214 4.1803219 4.4104060 4.4600492 4.5403664 4.6632058 4.7426313 4.9366955 4.9736497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.30000 -0.30000 93 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1606367 -0.5098689 -0.4413864 -0.3570444 -0.0290432 0.6179677 0.6624918 0.7829345 0.9258394 1.0314749 1.0402666 1.0842965 1.1005574 1.1251018 1.1494789 1.2343167 1.3831743 1.5070504 1.5649978 1.7391524 1.8406679 2.0565398 2.2706681 2.3125387 2.5340862 2.5787082 2.7075885 2.8505638 3.0133389 3.1313261 3.4217729 3.4602848 3.5300142 3.5915243 3.6525943 3.9461014 4.0289987 4.0498546 4.1798821 4.3951129 4.4656232 4.5874828 4.6177740 4.8535391 4.9509701 4.9835469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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)) : 0.020 3895.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.35000 -0.35000 94 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1611184 -0.5131411 -0.4429916 -0.3496465 -0.0089209 0.5924043 0.6423582 0.7820211 0.9635604 1.0127484 1.0358939 1.0852089 1.1041243 1.1261442 1.1431081 1.2477529 1.3590905 1.4733379 1.5458765 1.7747413 1.8628941 2.0951505 2.2206841 2.3701787 2.5710401 2.5721585 2.6977872 2.8167447 2.9444002 3.2113415 3.3399288 3.4772665 3.5595316 3.6139659 3.6197510 3.9916696 4.0556831 4.0597767 4.1761292 4.3673196 4.4453526 4.5635763 4.6230268 4.8778152 4.9879773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 611 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 611 1 allocate phsc 0.0 MB dimensions 611 Time for alm (hns) : 0.0 Time 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 7603.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5702.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3379.25 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.99 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.40000 -0.40000 95 MATRIX SIZE 611 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1621465 -0.5198867 -0.4331003 -0.3415218 0.0104204 0.5679636 0.6237790 0.7713156 0.9932761 0.9964052 1.0320998 1.0870341 1.1082688 1.1273301 1.1388760 1.2667671 1.3396310 1.4364318 1.5200140 1.7929558 1.9011294 2.0345973 2.2466280 2.4259770 2.5951620 2.6214230 2.6907638 2.7359798 2.9358479 3.2613117 3.3007928 3.4749516 3.5872086 3.6384609 3.6419443 4.0350079 4.0844438 4.1028656 4.1793754 4.3263732 4.4048146 4.5133605 4.6388781 4.8602185 4.9929432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.88 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3011.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.00000 0.00000 96 MATRIX SIZE 609 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1645162 -0.4913493 -0.3720287 -0.3720287 -0.0999036 0.7126559 0.7438461 0.7438461 0.7822465 1.0645165 1.0697741 1.0803978 1.0803978 1.1164586 1.2174618 1.2174618 1.3778135 1.4529903 1.5401416 1.5401416 1.7321095 2.1350259 2.2863972 2.2863972 2.3818540 2.7433251 2.7433251 2.9091012 3.1420001 3.2617693 3.5429559 3.5456618 3.6590467 3.6590467 3.9403628 4.0491902 4.0991237 4.0991237 4.1918968 4.2457083 4.2457083 4.3516557 4.4230245 4.7933903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.05000 -0.05000 97 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1630000 -0.4957881 -0.3793533 -0.3755446 -0.1118444 0.7374720 0.7454426 0.7503062 0.7820804 1.0601598 1.0678035 1.0824171 1.0840329 1.1184692 1.2125362 1.2180414 1.4026177 1.4778628 1.5587833 1.5687002 1.7491404 2.0510273 2.2709302 2.2826717 2.4485491 2.6783420 2.6824336 2.8951687 3.2025125 3.2355612 3.4684476 3.5341512 3.6619738 3.7277931 3.8783491 3.9937721 4.0509117 4.0743800 4.1392478 4.2939195 4.3130074 4.3526484 4.4244941 4.8226377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.10000 -0.10000 98 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1616631 -0.4987096 -0.3936723 -0.3766690 -0.1116592 0.7245016 0.7394173 0.7773893 0.7948018 1.0557266 1.0658726 1.0835157 1.0878950 1.1203093 1.1995755 1.2181838 1.4363874 1.5211039 1.5464844 1.5863876 1.7940177 1.9722168 2.2636223 2.2925302 2.5269779 2.6105543 2.6252831 2.9041593 3.1585180 3.2591274 3.3958021 3.5300284 3.6500811 3.7563897 3.8422972 3.9147458 4.0086078 4.0668255 4.0872630 4.3534650 4.3652630 4.3796585 4.4790325 4.8090469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.15000 -0.15000 99 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1606400 -0.4982538 -0.4143381 -0.3753190 -0.1007433 0.7043636 0.7268909 0.7984839 0.8165854 1.0514420 1.0619435 1.0842989 1.0913032 1.1215042 1.1842467 1.2186265 1.4654518 1.5222556 1.5685408 1.5951862 1.8421504 1.9278094 2.2711659 2.3033721 2.5428821 2.5748130 2.6124394 2.9341851 3.0724091 3.2543296 3.3594938 3.5439930 3.6190613 3.6745293 3.8336697 3.8859730 3.9808115 4.0352561 4.0959235 4.3881856 4.4063157 4.4256070 4.5809537 4.7615999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.20000 -0.20000 100 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1600355 -0.4937301 -0.4381181 -0.3715851 -0.0822833 0.6800192 0.7092867 0.8104924 0.8469360 1.0472423 1.0545409 1.0847199 1.0942543 1.1222690 1.1700081 1.2203792 1.4526380 1.5289619 1.5690720 1.6385165 1.8309403 1.9771243 2.2957969 2.2980047 2.5007064 2.5345210 2.6808198 2.9828061 2.9972315 3.1622983 3.3815743 3.5672127 3.5683751 3.6070633 3.7586264 3.8993854 3.9743044 4.0379655 4.1050980 4.4032886 4.4469365 4.4805190 4.6830128 4.7318121 4.9806519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.25000 -0.25000 101 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1599129 -0.4872068 -0.4595511 -0.3657342 -0.0593481 0.6525401 0.6881821 0.8122362 0.8839138 1.0430596 1.0431568 1.0846683 1.0970620 1.1231054 1.1582752 1.2248112 1.4181808 1.5440257 1.5456801 1.6923398 1.8175363 2.0620415 2.2568205 2.3313138 2.4974458 2.5115456 2.7158828 2.9512650 3.0471416 3.0473812 3.4181938 3.4978826 3.5533964 3.5947902 3.6956775 3.9221152 3.9884306 4.0432814 4.1152477 4.4083424 4.4676776 4.5387962 4.6503119 4.8473188 4.9547258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 627 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 627 1 allocate phsc 0.0 MB dimensions 627 Time for alm (hns) : 0.0 Time 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 8216.40 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6162.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3286.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.30000 -0.30000 102 MATRIX SIZE 627 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1602864 -0.4948249 -0.4603472 -0.3582133 -0.0342835 0.6229215 0.6652649 0.8027358 0.9242709 1.0283799 1.0393143 1.0845073 1.1002053 1.1243972 1.1493494 1.2335278 1.3859431 1.5103934 1.5495605 1.7394178 1.8301380 2.1430974 2.1893616 2.3603504 2.5210160 2.5266457 2.7114070 2.9255629 2.9422810 3.1250018 3.4189070 3.4771484 3.5116521 3.6126424 3.6473179 3.9577871 4.0188268 4.0469835 4.1353787 4.3971046 4.4662695 4.5905532 4.6011462 4.9227095 4.9820927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.00000 0.00000 103 MATRIX SIZE 625 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1618004 -0.4973674 -0.3800236 -0.3800236 -0.1327178 0.7540362 0.7540362 0.7674762 0.7829580 1.0580644 1.0670047 1.0856277 1.0856277 1.1191267 1.2190010 1.2190010 1.4103527 1.4757126 1.5968361 1.5968361 1.7386240 1.9938099 2.2728477 2.2728477 2.4953330 2.6204777 2.6204777 2.8645394 3.2558408 3.2702439 3.4189333 3.5837366 3.6802700 3.6802700 3.8755092 4.0033383 4.0033383 4.0072090 4.1823904 4.2955704 4.2955704 4.3297003 4.3990811 4.8507840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 632 128 allocate hpanel 0.6 MB dimensions 632 128 allocate spanelus 0.6 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 632 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 632 1 allocate phsc 0.0 MB dimensions 632 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8414.53 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6310.90 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3365.81 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.05000 -0.05000 104 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1607658 -0.4985338 -0.3877293 -0.3820712 -0.1398166 0.7471403 0.7542824 0.7727972 0.8111455 1.0552893 1.0670404 1.0871776 1.0881277 1.1201306 1.2138907 1.2191187 1.4296719 1.4966379 1.5953102 1.6138416 1.7647463 1.9322736 2.2803454 2.2843722 2.5510463 2.5627899 2.5640816 2.8584016 3.2147757 3.3314575 3.3699705 3.5683991 3.6839437 3.7369911 3.8162058 3.9564725 3.9769349 3.9925672 4.1286217 4.3244399 4.3408239 4.3464578 4.4184358 4.8476101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 630 128 allocate hpanel 0.6 MB dimensions 630 128 allocate spanelus 0.6 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 630 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 630 1 allocate phsc 0.0 MB dimensions 630 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8334.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6251.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3333.96 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.10000 -0.10000 105 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1599993 -0.4968100 -0.4048277 -0.3815431 -0.1324003 0.7317748 0.7466578 0.7882135 0.8292559 1.0523267 1.0658622 1.0875441 1.0905259 1.1208263 1.2006310 1.2185428 1.4577637 1.5359040 1.5576437 1.6161304 1.8183982 1.8910693 2.2974772 2.3002221 2.5020053 2.5128524 2.6218787 2.8762147 3.1632160 3.2879421 3.3690932 3.5621386 3.6667947 3.7073540 3.8532028 3.8982454 3.9456786 4.0065040 4.0559554 4.3577650 4.3681815 4.3861997 4.5158727 4.8044463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 627 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 627 1 allocate phsc 0.0 MB dimensions 627 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8216.40 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4929.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3286.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.15000 -0.15000 106 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1595788 -0.4910153 -0.4286135 -0.3784725 -0.1138114 0.7106724 0.7321397 0.8122262 0.8359322 1.0492732 1.0616637 1.0870465 1.0925958 1.1212245 1.1848333 1.2183507 1.4874291 1.5112343 1.5850799 1.6038029 1.8232530 1.9308871 2.3021722 2.3227254 2.4675302 2.4767629 2.6777833 2.9157847 3.1163433 3.1870262 3.3735287 3.5734152 3.6268453 3.6546526 3.8263491 3.8965327 3.9403481 4.0217206 4.0305497 4.3825219 4.4041960 4.4340826 4.6347358 4.7515152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.20000 -0.20000 107 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1595484 -0.4818035 -0.4539025 -0.3730709 -0.0883616 0.6839324 0.7120794 0.8303243 0.8448226 1.0461881 1.0537456 1.0859270 1.0945952 1.1218242 1.1701874 1.2199452 1.4596963 1.5214056 1.5772242 1.6400003 1.8117080 2.0073730 2.2787850 2.3395953 2.4700235 2.4715331 2.7104072 2.9740236 3.0543063 3.0962322 3.3794409 3.5685500 3.5868497 3.6056577 3.7553889 3.9083996 3.9568075 4.0357524 4.0600001 4.3996630 4.4472381 4.4834700 4.6976298 4.7514134 4.9807667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.00000 0.00000 108 MATRIX SIZE 621 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1600507 -0.4996640 -0.3850703 -0.3850703 -0.1557862 0.7584699 0.7609346 0.7609346 0.8358583 1.0541946 1.0688232 1.0893069 1.0893069 1.1205277 1.2199831 1.2199831 1.4307903 1.4904770 1.6318157 1.6318157 1.7478552 1.8866578 2.3005837 2.3005837 2.5068937 2.5068937 2.5927513 2.8362408 3.1866889 3.3834768 3.3999074 3.6026537 3.7045879 3.7045879 3.7927645 3.9341086 3.9341086 3.9802802 4.1787899 4.3165207 4.3269310 4.3269310 4.3855083 4.8536617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4836.09 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3582.29 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.94 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.05000 -0.05000 109 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1595883 -0.4989732 -0.3923710 -0.3854589 -0.1553949 0.7489990 0.7591261 0.7701449 0.8488340 1.0527686 1.0693483 1.0898343 1.0905491 1.1208504 1.2146029 1.2196868 1.4430035 1.5066582 1.6108681 1.6359709 1.7873531 1.8510350 2.3213939 2.3235758 2.4619363 2.4632416 2.6316147 2.8392558 3.1572688 3.3481313 3.4369156 3.5839384 3.7029060 3.7089182 3.7989065 3.9160051 3.9321660 3.9522383 4.1249378 4.3227271 4.3530896 4.3559878 4.4264287 4.8298114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 629 1 allocate phsc 0.0 MB dimensions 629 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4977.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3318.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.10000 -0.10000 110 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1594251 -0.4954668 -0.4091924 -0.3832090 -0.1397402 0.7338468 0.7492344 0.7863336 0.8489521 1.0511153 1.0670199 1.0889595 1.0915654 1.1209391 1.2009905 1.2186615 1.4646487 1.5411069 1.5596069 1.6254011 1.8277933 1.8612910 2.3219288 2.3369361 2.4468155 2.4472110 2.6622015 2.8666725 3.1509112 3.2602588 3.4148615 3.5747523 3.6746625 3.6823256 3.8691747 3.8954446 3.9190079 3.9625344 4.0518172 4.3548173 4.3667679 4.3932324 4.5339873 4.7926200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3412.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.35 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.00000 0.00000 111 MATRIX SIZE 613 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.1594467 -0.5001513 -0.3867941 -0.3867941 -0.1640710 0.7554445 0.7633698 0.7633698 0.8554969 1.0529054 1.0707831 1.0906451 1.0906451 1.1209614 1.2203295 1.2203295 1.4372376 1.4956077 1.6432003 1.6432003 1.7610280 1.8374878 2.3374125 2.3374125 2.4411762 2.4411762 2.6358019 2.8265242 3.1436408 3.3815652 3.4736360 3.5967907 3.7173336 3.7173336 3.7475675 3.9063930 3.9063930 3.9710856 4.1796332 4.3121016 4.3375047 4.3375047 4.3811709 4.8374653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 602 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 602 1 allocate phsc 0.0 MB dimensions 602 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5454.18 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3232.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.20000 0.10000 0.00000 112 MATRIX SIZE 602 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1808664 -0.3794413 -0.3195504 -0.3120155 -0.0851770 0.6306024 0.6802577 0.6986202 0.9189655 1.0360055 1.0478764 1.0771884 1.1333250 1.1538618 1.1662500 1.1768107 1.1851006 1.2444994 1.2610474 1.3391264 1.4241733 1.9563850 2.6968839 2.7526392 2.9065096 3.0494696 3.0980632 3.1485450 3.1557465 3.2560795 3.3071353 3.5221913 3.5654380 3.6068953 4.0938865 4.1279603 4.2812471 4.3604857 4.4056720 4.5460623 4.5764131 4.6701434 4.7253991 4.7288200 4.7816461 4.7910227 4.8217535 4.8368081 4.9573537 4.9605894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 11293.33 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 2737.78 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.15000 -0.05000 113 MATRIX SIZE 609 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1789383 -0.4132548 -0.3252418 -0.3122218 -0.0532546 0.6051678 0.6629321 0.6960341 0.9092121 1.0332636 1.0501866 1.0939555 1.1293729 1.1447152 1.1681068 1.1944031 1.2161408 1.2586984 1.2704758 1.3873205 1.4813460 1.9999074 2.5792229 2.6826012 2.8800355 3.0211502 3.0527361 3.1028011 3.1305050 3.2611769 3.2751283 3.5367570 3.6004995 3.7166556 4.0273825 4.1015082 4.2826178 4.3463119 4.4171184 4.4763119 4.5178723 4.5738862 4.6660763 4.7083959 4.7594813 4.8219275 4.8794151 4.9006617 4.9505281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 606 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 606 1 allocate phsc 0.0 MB dimensions 606 Time for alm (hns) : 0.0 Time 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 7418.17 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5563.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3296.96 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.20000 -0.10000 114 MATRIX SIZE 606 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1764894 -0.4494300 -0.3300303 -0.3134985 -0.0211926 0.5801843 0.6433365 0.6859802 0.9074652 1.0317908 1.0499126 1.1078262 1.1262405 1.1353777 1.1614251 1.2168919 1.2613827 1.2803370 1.2918509 1.4481625 1.5432410 2.0602033 2.4610272 2.6015044 2.7994511 2.9889540 3.0273374 3.0548460 3.0802177 3.2546878 3.2869329 3.5319011 3.6039510 3.8618457 3.9604632 4.0766581 4.2389103 4.2767233 4.3917757 4.4125779 4.4451501 4.5740839 4.6196253 4.6502261 4.7790389 4.8614218 4.9047241 4.9627937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.010 442.97 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.35000 0.25000 -0.15000 115 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1737490 -0.4840608 -0.3339388 -0.3157975 0.0078912 0.5566612 0.6244802 0.6709987 0.9149666 1.0316040 1.0484591 1.1168810 1.1234637 1.1285003 1.1556082 1.2405469 1.2899032 1.3006930 1.3481557 1.5174436 1.6071581 2.1336017 2.3528266 2.5125601 2.6911417 2.9144739 3.0097861 3.0201236 3.0536859 3.2496881 3.3138174 3.5147182 3.5885909 3.8914535 4.0133144 4.0299254 4.1300971 4.1982189 4.3557582 4.3843284 4.4245077 4.5442800 4.5740781 4.6398780 4.8086373 4.8765386 4.9691023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.40000 0.30000 -0.20000 116 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1709809 -0.5148182 -0.3368629 -0.3188587 0.0324045 0.5353994 0.6087483 0.6537682 0.9310553 1.0323719 1.0463706 1.1176924 1.1234139 1.1256786 1.1518624 1.2595000 1.3020528 1.3332755 1.4185038 1.5923658 1.6705756 2.1942257 2.2786670 2.4235984 2.5768333 2.8275956 2.9704884 2.9812325 3.0739979 3.2444882 3.3432418 3.4939067 3.5557242 3.8362281 3.9026211 4.0685155 4.1253250 4.1875210 4.3243088 4.3545507 4.4173547 4.4757505 4.5057564 4.6906596 4.8121313 4.9107721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.45000 0.35000 -0.25000 117 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1684595 -0.5401558 -0.3387196 -0.3222944 0.0516232 0.5172955 0.5975713 0.6365350 0.9535676 1.0336702 1.0437507 1.1144736 1.1208169 1.1288025 1.1498199 1.2651466 1.3211778 1.3621162 1.4925166 1.6695658 1.7308142 2.1451690 2.3026372 2.3660849 2.4706441 2.7456616 2.9368302 2.9448930 3.0984686 3.2346823 3.3695745 3.4704592 3.5108851 3.7633348 3.8002468 4.0600828 4.1150013 4.2440701 4.3008321 4.3438808 4.4063979 4.4206737 4.4427214 4.7190069 4.8306275 4.9486622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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)) : 0.020 3972.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.40000 -0.30000 118 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1664417 -0.5589902 -0.3395519 -0.3256110 0.0653186 0.5033666 0.5914463 0.6211205 0.9788285 1.0349608 1.0404348 1.1115147 1.1188764 1.1310483 1.1488327 1.2601718 1.3430566 1.3846997 1.5625658 1.7431894 1.7845382 2.0763890 2.2503510 2.3442505 2.4599531 2.6806396 2.9093350 2.9159263 3.1191986 3.2194580 3.3756502 3.4339257 3.4824264 3.6811094 3.7626519 4.0636793 4.1089839 4.2168058 4.2805971 4.3598963 4.3636262 4.3860700 4.4462181 4.7290748 4.8682975 4.9819382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.45000 -0.35000 119 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1651383 -0.5705815 -0.3396337 -0.3281734 0.0734948 0.4945632 0.5899527 0.6092586 1.0016340 1.0339023 1.0376343 1.1092623 1.1177417 1.1323436 1.1484150 1.2525632 1.3596243 1.3989389 1.6172771 1.8011456 1.8260622 2.0242423 2.2040875 2.2681758 2.5238584 2.6426172 2.8906679 2.8973505 3.1262963 3.2070171 3.3342904 3.4317542 3.4694873 3.6425266 3.7394929 4.0779512 4.1152848 4.1735606 4.2623519 4.3120822 4.3545184 4.3707377 4.4813775 4.7372980 4.8967459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.50000 -0.40000 120 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1646877 -0.5744937 -0.3395305 -0.3291844 0.0762106 0.4915494 0.5906157 0.6040766 1.0134176 1.0296453 1.0376116 1.1083445 1.1173709 1.1327823 1.1483023 1.2490219 1.3657712 1.4037662 1.6392141 1.8239860 1.8434780 2.0034885 2.1906271 2.2319588 2.5481952 2.6339676 2.8840742 2.8908890 3.1225059 3.2055332 3.3112514 3.4377426 3.4629352 3.6329038 3.7310834 4.0906919 4.1209108 4.1496938 4.2554521 4.2915698 4.3564682 4.3588871 4.4952185 4.7408182 4.9068387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 606 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 606 1 allocate phsc 0.0 MB dimensions 606 Time for alm (hns) : 0.0 Time 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)) : 0.020 3709.08 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3296.96 Mflops Seclr4(Backtransform (CPU)) : 0.010 440.68 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.10000 0.00000 121 MATRIX SIZE 606 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1782821 -0.4141915 -0.3289201 -0.3204457 -0.0488780 0.5888078 0.6841854 0.7028002 0.8921051 1.0444451 1.0543627 1.0911223 1.1173867 1.1336576 1.1806430 1.1965204 1.2211905 1.2788311 1.2836412 1.3627208 1.5158564 2.0122322 2.5782824 2.6397229 2.8273807 3.0194859 3.0586437 3.0893462 3.1256828 3.2059945 3.3227531 3.5948938 3.6291145 3.6907534 4.0440465 4.0748950 4.2712452 4.3553978 4.3641623 4.4517418 4.5019078 4.5877270 4.6123527 4.6787477 4.7970177 4.8179942 4.8789395 4.8916755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 608 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 608 1 allocate phsc 0.0 MB dimensions 608 Time for alm (hns) : 0.0 Time 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 7491.86 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5618.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3329.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.35000 0.15000 -0.05000 122 MATRIX SIZE 608 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1760762 -0.4435542 -0.3359104 -0.3211752 -0.0255183 0.5726194 0.6672971 0.7012946 0.8865952 1.0419081 1.0555697 1.1039435 1.1137815 1.1252804 1.1758563 1.2096075 1.2595345 1.3000152 1.3067610 1.4132807 1.5708250 2.0655707 2.4650519 2.5720596 2.7934824 2.9774531 3.0178320 3.0468254 3.0827462 3.2028559 3.2984245 3.6075677 3.6871660 3.7786273 3.9851755 4.0476872 4.2385375 4.2811966 4.3474344 4.4307512 4.4739220 4.5092117 4.5837762 4.6326840 4.7975993 4.8552395 4.9029768 4.9785579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.20000 -0.10000 123 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1735163 -0.4742083 -0.3414935 -0.3230793 -0.0035669 0.5601662 0.6478590 0.6924072 0.8903314 1.0403923 1.0542534 1.1109013 1.1143809 1.1199858 1.1674643 1.2236736 1.3028877 1.3202439 1.3459988 1.4771760 1.6276972 2.1332346 2.3549268 2.4936113 2.7297182 2.9348904 2.9807378 3.0097544 3.0202028 3.2035376 3.3027763 3.5936243 3.6903497 3.8700239 3.9596174 4.0081566 4.1786801 4.2057294 4.2861919 4.3964091 4.4663567 4.4972196 4.5717112 4.5982730 4.8058079 4.9023660 4.9312095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.45000 0.25000 -0.15000 124 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1708469 -0.5029228 -0.3457491 -0.3261660 0.0153840 0.5503449 0.6297126 0.6786738 0.9033104 1.0400467 1.0516609 1.1088860 1.1154832 1.1224700 1.1595424 1.2380098 1.3237384 1.3545469 1.4017168 1.5500673 1.6843814 2.1965318 2.2690127 2.4121573 2.6476456 2.8496576 2.9464057 2.9590503 3.0239390 3.2078438 3.3212459 3.5664696 3.6561295 3.8296512 3.9100557 4.0578718 4.1160496 4.1683986 4.2769773 4.3718094 4.4408392 4.4640791 4.5559196 4.6061798 4.8121957 4.9109655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3177.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.30000 -0.20000 125 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1683299 -0.5276166 -0.3488259 -0.3299117 0.0307679 0.5413092 0.6165156 0.6626611 0.9241871 1.0404532 1.0482204 1.1059132 1.1147863 1.1266245 1.1534292 1.2497995 1.3330660 1.3864407 1.4703082 1.6278328 1.7391235 2.1447783 2.2936947 2.3546610 2.5622201 2.7602554 2.9049370 2.9166114 3.0544338 3.2154880 3.3413469 3.5320923 3.5938205 3.7577871 3.8088325 4.0653731 4.1131692 4.2024942 4.2861987 4.3676163 4.4039887 4.4310712 4.5105033 4.6526438 4.7863745 4.9580840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7867.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.35000 -0.25000 126 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1662195 -0.5468927 -0.3511140 -0.3333734 0.0425787 0.5318420 0.6103080 0.6467542 0.9503294 1.0408012 1.0438934 1.1028921 1.1147461 1.1293008 1.1491665 1.2562598 1.3389778 1.4101761 1.5413404 1.7043412 1.7902949 2.0672236 2.2506244 2.3886554 2.5018249 2.6902616 2.8672946 2.8830684 3.0858368 3.2240094 3.3542918 3.4900277 3.5236595 3.6697492 3.7537674 4.0647106 4.1137505 4.2087252 4.2935053 4.3506495 4.3826242 4.4339029 4.4924906 4.6768593 4.7803858 4.9975584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.40000 -0.30000 127 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1647340 -0.5598153 -0.3532768 -0.3353393 0.0509814 0.5227161 0.6094943 0.6340104 0.9777926 1.0365116 1.0415408 1.1003403 1.1150379 1.1308912 1.1463889 1.2573984 1.3434572 1.4237094 1.6031702 1.7690159 1.8349127 2.0033630 2.2085099 2.3456120 2.5311237 2.6534068 2.8406124 2.8580697 3.1015858 3.2292312 3.3575998 3.4351962 3.4811295 3.6202915 3.7156220 4.0749206 4.1239353 4.1770405 4.3042183 4.3185668 4.3683307 4.4164938 4.5180827 4.6933585 4.8005169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.45000 -0.35000 128 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1640300 -0.5658180 -0.3556881 -0.3350018 0.0560418 0.5158388 0.6070505 0.6310257 1.0014916 1.0262654 1.0403985 1.0990687 1.1156246 1.1316368 1.1447026 1.2574939 1.3462144 1.4253240 1.6369562 1.8074785 1.8633239 1.9676712 2.2017939 2.2854549 2.5579924 2.6517842 2.8294782 2.8439482 3.0959401 3.2258620 3.3626907 3.4056057 3.4628728 3.6097320 3.6899390 4.0936933 4.1185574 4.1586275 4.2926092 4.3229627 4.3590786 4.4045229 4.5209451 4.7120164 4.8182076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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)) : 0.020 3895.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.50000 -0.40000 129 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1641829 -0.5646711 -0.3578833 -0.3325665 0.0575907 0.5127584 0.6005890 0.6394379 1.0039546 1.0243947 1.0383815 1.0997979 1.1165562 1.1316101 1.1438560 1.2611635 1.3457065 1.4152026 1.6241790 1.8112123 1.8587110 1.9750029 2.2223518 2.2795318 2.5543755 2.6519481 2.8329792 2.8444779 3.0937093 3.2065854 3.3714068 3.4213935 3.4681129 3.6221719 3.6825485 4.0862660 4.1152353 4.1709034 4.2903326 4.3357994 4.3630050 4.4053744 4.5142183 4.7019970 4.8243765 4.9947644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3116.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.55000 -0.45000 130 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1651763 -0.5564759 -0.3590759 -0.3287603 0.0552187 0.5142441 0.5958931 0.6528183 0.9813806 1.0345009 1.0367488 1.1021409 1.1178818 1.1308491 1.1438052 1.2679534 1.3405796 1.3960323 1.5739122 1.7806318 1.8197025 2.0184485 2.2512234 2.3453587 2.5129617 2.6669458 2.8483222 2.8602033 3.0959289 3.1769087 3.3843995 3.4643380 3.4984666 3.6566391 3.6986990 4.0645855 4.1162309 4.2051075 4.2953924 4.3518987 4.3698485 4.4254617 4.5061539 4.6550095 4.8220145 4.9637166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3086.34 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.60000 -0.50000 131 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1669044 -0.5416729 -0.3586638 -0.3243172 0.0483715 0.5203849 0.5954707 0.6679341 0.9555028 1.0329402 1.0435296 1.1053225 1.1195960 1.1292887 1.1447498 1.2723028 1.3305956 1.3717309 1.5083609 1.7185490 1.7690423 2.0820002 2.2916844 2.4058293 2.4850669 2.7153362 2.8748018 2.8878962 3.0825519 3.1527994 3.3797828 3.5056432 3.5713894 3.7003414 3.7575829 4.0562797 4.1127592 4.2374941 4.3023630 4.3564617 4.3880850 4.4423380 4.5056338 4.5971984 4.8198285 4.9291090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.65000 -0.55000 132 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1691862 -0.5210646 -0.3562757 -0.3198953 0.0365411 0.5307883 0.6002792 0.6827259 0.9318497 1.0307172 1.0488311 1.1091559 1.1216155 1.1266258 1.1471176 1.2679126 1.3178832 1.3445248 1.4415789 1.6406340 1.7152797 2.1574736 2.2729366 2.4272029 2.5750886 2.7854458 2.9072612 2.9269389 3.0550129 3.1424262 3.3574693 3.5402411 3.6548946 3.7436843 3.8685313 4.0652876 4.1152948 4.1942785 4.3430857 4.3440199 4.4176608 4.4376120 4.5229129 4.5752937 4.8212421 4.8907132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3116.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.70000 -0.60000 133 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1717875 -0.4958676 -0.3517057 -0.3160800 0.0195272 0.5448763 0.6105521 0.6951110 0.9140226 1.0292570 1.0524903 1.1136632 1.1222348 1.1241804 1.1513678 1.2532699 1.3051544 1.3132672 1.3817037 1.5618358 1.6576984 2.1828618 2.2618915 2.4934787 2.6880625 2.8631115 2.9389818 2.9784338 3.0287213 3.1446856 3.3290603 3.5658803 3.7125307 3.7998869 3.9981795 4.0504347 4.1262824 4.1348802 4.3384106 4.3960967 4.4355359 4.4595851 4.5196524 4.6042826 4.8075615 4.8649089 4.9377897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3086.34 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.75000 -0.65000 134 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1744481 -0.4678102 -0.3448658 -0.3133563 -0.0022530 0.5621884 0.6256373 0.7027859 0.9041044 1.0290249 1.0546431 1.1140236 1.1201973 1.1278711 1.1575154 1.2332559 1.2771450 1.2926065 1.3326847 1.4897485 1.5978873 2.1116884 2.3593745 2.5642472 2.7989798 2.9310795 2.9577432 3.0254620 3.0433801 3.1612126 3.3013456 3.5772866 3.7381357 3.8502472 3.9260111 4.0709983 4.1638399 4.2371112 4.3605648 4.4173890 4.4581512 4.4804594 4.5444521 4.6319440 4.7811990 4.8536466 4.8635838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 610 1 allocate phsc 0.0 MB dimensions 610 Time for alm (hns) : 0.0 Time 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 7566.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5674.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3362.68 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80000 -0.70000 135 MATRIX SIZE 610 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1769093 -0.4392647 -0.3358285 -0.3120517 -0.0274216 0.5824435 0.6439130 0.7035135 0.9028067 1.0303729 1.0545106 1.1047143 1.1244451 1.1348323 1.1643818 1.2126946 1.2423046 1.2803111 1.2925621 1.4297330 1.5382043 2.0481281 2.4699810 2.6270814 2.8756095 2.9712267 2.9913492 3.0569959 3.1020242 3.2029939 3.2786725 3.5691474 3.7370710 3.7377632 3.9568013 4.0863896 4.2311371 4.3642844 4.3672398 4.4551998 4.4604350 4.5322373 4.5795730 4.6552539 4.7708184 4.8147584 4.8684455 4.9991980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 607 1 allocate phsc 0.0 MB dimensions 607 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 2981.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.10000 0.00000 136 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1750107 -0.4445733 -0.3404048 -0.3319661 -0.0286176 0.5710220 0.6912905 0.7098148 0.8637751 1.0540121 1.0602540 1.1016386 1.1023128 1.1116116 1.1914083 1.2094123 1.2644871 1.3291445 1.3315872 1.3907549 1.6040327 2.0867849 2.4617566 2.5263872 2.6898412 2.9662040 3.0351174 3.0405472 3.1103858 3.1354165 3.3511589 3.6607268 3.6689330 3.7829852 4.0206766 4.0459625 4.1654331 4.2266932 4.3185468 4.4202310 4.4710698 4.5027877 4.5883790 4.5947840 4.8403049 4.8523522 4.9341975 4.9759775 4.9846827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.45000 0.15000 -0.05000 137 MATRIX SIZE 613 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1726964 -0.4682369 -0.3482034 -0.3337285 -0.0174191 0.5706642 0.6755327 0.7094302 0.8622427 1.0522724 1.0599524 1.0998133 1.1058758 1.1113547 1.1829239 1.2173123 1.3016736 1.3547616 1.3660870 1.4427958 1.6515280 2.1472690 2.3545813 2.4655150 2.6444208 2.9503155 2.9908382 3.0018269 3.0499107 3.1285281 3.3300987 3.6564335 3.7750827 3.7975593 3.9647564 4.0006669 4.1381325 4.1896348 4.2741047 4.3730264 4.4145045 4.4934084 4.5671122 4.6190192 4.8371398 4.8974722 4.9571338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.20000 -0.10000 138 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1702085 -0.4923934 -0.3544437 -0.3367911 -0.0067863 0.5735574 0.6575773 0.7017839 0.8707122 1.0510313 1.0571972 1.0979317 1.1042025 1.1187519 1.1723679 1.2252592 1.3399421 1.3843594 1.4035516 1.5096344 1.6997286 2.2072937 2.2623439 2.3964808 2.6023860 2.8981388 2.9360438 2.9617701 3.0121091 3.1324225 3.3346145 3.6309296 3.7465823 3.8205341 3.9186504 3.9881027 4.1402504 4.1556386 4.1863260 4.3781852 4.3945441 4.4958703 4.5513608 4.6261694 4.8328213 4.9239033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 442.06 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.25000 -0.15000 139 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1677890 -0.5143790 -0.3596006 -0.3406957 0.0031775 0.5754256 0.6429868 0.6894121 0.8883512 1.0502974 1.0532174 1.0953275 1.1053121 1.1237567 1.1625310 1.2337392 1.3583587 1.4186672 1.4531686 1.5847515 1.7485256 2.1433598 2.2876993 2.3488295 2.5669797 2.8011692 2.8860722 2.8957969 3.0438986 3.1470153 3.3493592 3.5896566 3.6724387 3.7549486 3.8271655 4.0483391 4.1099585 4.1569718 4.1929265 4.3721232 4.4008985 4.4801336 4.5593046 4.6254158 4.7966347 4.9580716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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)) : 0.020 3914.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3479.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.28 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.30000 -0.20000 140 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1656799 -0.5324261 -0.3645391 -0.3439834 0.0125220 0.5708742 0.6375329 0.6750719 0.9134445 1.0478938 1.0496628 1.0928047 1.1072550 1.1268841 1.1545100 1.2416853 1.3598070 1.4432870 1.5171762 1.6610147 1.7981730 2.0573839 2.2512253 2.3927606 2.5491385 2.7010809 2.8394762 2.8479421 3.0790459 3.1714565 3.3609727 3.5365875 3.5872739 3.6651765 3.7612545 4.0557507 4.0907840 4.1709025 4.2259631 4.3799100 4.4150487 4.4691889 4.5862012 4.6202676 4.7496211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.35000 -0.25000 141 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1640971 -0.5453881 -0.3699728 -0.3451026 0.0211951 0.5599729 0.6386839 0.6635958 0.9431383 1.0407214 1.0478402 1.0908823 1.1093223 1.1287591 1.1484223 1.2485612 1.3526384 1.4561748 1.5794043 1.7290894 1.8477626 1.9836070 2.2157398 2.3977118 2.5623937 2.6472520 2.7981750 2.8132085 3.0978303 3.2011973 3.3618309 3.4860684 3.5048029 3.6084257 3.7103600 4.0576565 4.0862802 4.1554572 4.2602052 4.3613619 4.4010500 4.5269551 4.5821662 4.6442974 4.7282375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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)) : 0.020 3876.81 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3446.05 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.50 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.40000 -0.30000 142 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1632065 -0.5525890 -0.3755327 -0.3436132 0.0289278 0.5478209 0.6324835 0.6656236 0.9734398 1.0292609 1.0448422 1.0901973 1.1113881 1.1297885 1.1440294 1.2554661 1.3426054 1.4559815 1.6200610 1.7780241 1.8908376 1.9348017 2.2131388 2.3444140 2.5662754 2.6712859 2.7717338 2.7887535 3.0831414 3.2279089 3.3596648 3.4357202 3.4727542 3.5916233 3.6710933 4.0697186 4.0845490 4.1335596 4.2859544 4.3361579 4.4027362 4.5281847 4.5729335 4.6953796 4.7397910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.45000 -0.35000 143 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1631024 -0.5537626 -0.3801081 -0.3400031 0.0351870 0.5378830 0.6204431 0.6773252 0.9989919 1.0127901 1.0410979 1.0910990 1.1135122 1.1301765 1.1410603 1.2646982 1.3334606 1.4428321 1.6164260 1.8012084 1.9082893 1.9307226 2.2440465 2.2995060 2.5708399 2.6843677 2.7656921 2.7798130 3.0564613 3.2327572 3.3692989 3.4013981 3.4989627 3.6037790 3.6476631 4.0730884 4.0933724 4.1266789 4.2775895 4.3444644 4.4092054 4.5107971 4.5611996 4.7149686 4.7617544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.50000 -0.40000 144 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1637961 -0.5490374 -0.3826184 -0.3349815 0.0391888 0.5316640 0.6095090 0.6907740 0.9865967 1.0225058 1.0372118 1.0933076 1.1157662 1.1300123 1.1394062 1.2761796 1.3268889 1.4194748 1.5726429 1.7977931 1.8836626 1.9650996 2.2612025 2.3429319 2.5662928 2.6696095 2.7716583 2.7927542 3.0431679 3.1996399 3.3899617 3.4230347 3.5377702 3.6348455 3.6616816 4.0577721 4.1186248 4.1391857 4.2645930 4.3508792 4.4177000 4.4997685 4.5573868 4.6611330 4.7997723 4.9760294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.55000 -0.45000 145 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1652142 -0.5389401 -0.3822242 -0.3292724 0.0399676 0.5296796 0.6019860 0.7030197 0.9611728 1.0334374 1.0368272 1.0964850 1.1180881 1.1292543 1.1392445 1.2837372 1.3244362 1.3901923 1.5136182 1.7684379 1.8243800 2.0193982 2.2874103 2.4256954 2.5280868 2.6907079 2.7904950 2.8202688 3.0352400 3.1493766 3.3967771 3.4789842 3.5960626 3.6507011 3.7491568 4.0441704 4.1405648 4.1602336 4.2671896 4.3362563 4.4243703 4.4949491 4.5135420 4.6282736 4.8318000 4.9387019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.60000 -0.50000 146 MATRIX SIZE 623 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1672077 -0.5243950 -0.3783220 -0.3236031 0.0365469 0.5319054 0.5992421 0.7119999 0.9375271 1.0304825 1.0460820 1.1006973 1.1202069 1.1276774 1.1410206 1.2807983 1.3244254 1.3591576 1.4559846 1.7090457 1.7620911 2.0865035 2.2957421 2.4574664 2.5622259 2.7460181 2.8170539 2.8634306 3.0307207 3.1011973 3.3797915 3.5425387 3.6406662 3.7217993 3.8642727 4.0342095 4.1575952 4.1650134 4.2704053 4.3222558 4.4024746 4.4360039 4.5199655 4.6447444 4.8427852 4.8971936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7867.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.65000 -0.55000 147 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1695710 -0.5066842 -0.3705806 -0.3186780 0.0282282 0.5380985 0.6022653 0.7158509 0.9190965 1.0284701 1.0518411 1.1061993 1.1219619 1.1248569 1.1450836 1.2693718 1.3173184 1.3301776 1.4080952 1.6297782 1.7080221 2.1655602 2.2464615 2.4844021 2.6612847 2.8129337 2.8479372 2.9225199 3.0311550 3.0707596 3.3527982 3.5847712 3.6874603 3.8162786 3.9839351 4.0450349 4.0926593 4.1665481 4.2598005 4.3295725 4.3846803 4.4537558 4.5311124 4.6524349 4.8225381 4.8734847 4.9371595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.70000 -0.60000 148 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1720661 -0.4873204 -0.3591192 -0.3151160 0.0149682 0.5481457 0.6113254 0.7130363 0.9077365 1.0278835 1.0548370 1.1128991 1.1203792 1.1239407 1.1510592 1.2526322 1.2976445 1.3088627 1.3697957 1.5527672 1.6535273 2.1759666 2.2578829 2.5261759 2.7537143 2.8712130 2.8912481 2.9913120 3.0231859 3.0900241 3.3250188 3.5926902 3.7630474 3.8487266 3.9755723 4.0383434 4.1440407 4.1514520 4.3085277 4.3394019 4.4309472 4.4874652 4.5177618 4.6415270 4.8005988 4.8604437 4.8652194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 609 1 allocate phsc 0.0 MB dimensions 609 Time for alm (hns) : 0.0 Time 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 7528.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.88 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3011.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.10000 0.00000 149 MATRIX SIZE 609 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1713649 -0.4683166 -0.3527414 -0.3451152 -0.0326546 0.5888438 0.7013940 0.7193934 0.8370973 1.0628716 1.0649626 1.0895864 1.0938355 1.1092582 1.1980100 1.2153887 1.3077614 1.3933428 1.3967180 1.4214337 1.6750289 2.1765247 2.3499089 2.4250553 2.5293029 2.9467416 2.9614587 2.9888637 3.0592726 3.1356966 3.3875472 3.6798588 3.6969204 3.8702728 3.9067339 4.0342946 4.1195197 4.1805287 4.2794623 4.3053779 4.3641130 4.4452340 4.5231538 4.7315259 4.8640013 4.8930014 4.9103932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.55000 0.15000 -0.05000 150 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1691255 -0.4857750 -0.3610047 -0.3482384 -0.0320372 0.6040039 0.6871538 0.7197454 0.8394910 1.0616355 1.0628101 1.0874344 1.0926127 1.1157211 1.1876878 1.2202217 1.3431358 1.4224980 1.4289454 1.4759625 1.7127897 2.2286802 2.2563249 2.3769785 2.4961330 2.8892409 2.9018612 3.0152689 3.0533740 3.0745430 3.3684547 3.6683618 3.7635911 3.8460842 3.8621131 3.9663810 4.1188989 4.1708192 4.1989324 4.3045852 4.3618276 4.4522123 4.5161865 4.7353873 4.8787692 4.9092792 4.9699235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 444.92 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.20000 -0.10000 151 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1668884 -0.5029047 -0.3686256 -0.3523080 -0.0285204 0.6167792 0.6730041 0.7131491 0.8521952 1.0573649 1.0613477 1.0849494 1.0954227 1.1207891 1.1757282 1.2247257 1.3776645 1.4515505 1.4581039 1.5441726 1.7548533 2.1406829 2.2852764 2.3489722 2.4873328 2.8127072 2.8467415 2.9813795 3.0459889 3.0766343 3.3732843 3.6274189 3.7044482 3.7751365 3.8703427 3.9480839 4.1060445 4.1234724 4.1932441 4.3333952 4.3788226 4.4724654 4.5188837 4.7268778 4.8325743 4.9774853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.65000 0.25000 -0.15000 152 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1648753 -0.5176703 -0.3770422 -0.3554384 -0.0220276 0.6162528 0.6701536 0.7024997 0.8738812 1.0518304 1.0593258 1.0833589 1.0989153 1.1241469 1.1645067 1.2298132 1.3894997 1.4809370 1.4963185 1.6163412 1.8033233 2.0482516 2.2529428 2.3856374 2.5149156 2.7218382 2.7977620 2.8955737 3.0717242 3.1170021 3.3854936 3.5591624 3.6434117 3.6760138 3.7932180 3.9921829 4.0609456 4.1218949 4.2227075 4.3864281 4.4027809 4.4821492 4.5415823 4.7076301 4.7855692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 624 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 624 1 allocate phsc 0.0 MB dimensions 624 Time for alm (hns) : 0.0 Time 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 8099.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6074.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3239.61 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.30000 -0.20000 153 MATRIX SIZE 624 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1632905 -0.5288128 -0.3866688 -0.3559756 -0.0131133 0.6018441 0.6739482 0.6955845 0.9027316 1.0446985 1.0555591 1.0829494 1.1022860 1.1261914 1.1551172 1.2356057 1.3799082 1.4933090 1.5503401 1.6841610 1.8575240 1.9688938 2.2255659 2.3983569 2.5831827 2.6335351 2.7552607 2.8266752 3.0998435 3.1466708 3.3913275 3.4948052 3.5686875 3.6088213 3.7280960 4.0004476 4.0406023 4.1164593 4.2493240 4.4013759 4.4307015 4.5369278 4.5869466 4.6717728 4.7559354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.35000 -0.25000 154 MATRIX SIZE 613 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1622983 -0.5356892 -0.3961719 -0.3537818 -0.0026819 0.5841686 0.6629437 0.7052736 0.9358033 1.0339465 1.0502844 1.0836501 1.1054390 1.1273882 1.1477694 1.2429942 1.3615930 1.4921285 1.5923291 1.7391859 1.8987009 1.9268517 2.2272224 2.3730073 2.5704454 2.6670053 2.7216015 2.7767667 3.0920720 3.1738794 3.3787312 3.4719444 3.5034154 3.5803350 3.6765956 4.0034809 4.0414859 4.1015469 4.2677320 4.3800672 4.4454582 4.6020298 4.6283220 4.6585508 4.7536037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3412.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.74 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 -0.30000 155 MATRIX SIZE 613 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1620034 -0.5381899 -0.4037049 -0.3493705 0.0082073 0.5678053 0.6465951 0.7189410 0.9690746 1.0175073 1.0448007 1.0850570 1.1085178 1.1280784 1.1422919 1.2539865 1.3424969 1.4772106 1.5987029 1.7757642 1.8886812 1.9639202 2.2625583 2.3166616 2.5656925 2.6987969 2.7178762 2.7446145 3.0389207 3.2222065 3.3471166 3.4352387 3.5304504 3.5781540 3.6417794 4.0127432 4.0585727 4.0870878 4.2688553 4.3622916 4.4517239 4.5889226 4.6116927 4.7388040 4.7645008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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)) : 0.020 3876.81 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3446.05 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.50 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.45000 -0.35000 156 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1624372 -0.5366924 -0.4076039 -0.3433797 0.0184031 0.5543231 0.6303998 0.7303012 0.9936763 1.0006137 1.0397706 1.0869066 1.1117268 1.1284552 1.1384822 1.2701913 1.3261864 1.4515706 1.5659622 1.7931062 1.9064586 1.9747173 2.2682429 2.3371692 2.5884098 2.6851137 2.7187327 2.7312380 2.9993020 3.2435689 3.3368439 3.4257849 3.5577268 3.6260071 3.6314452 4.0301506 4.0806014 4.0893017 4.2570745 4.3504735 4.4354254 4.5600949 4.5926591 4.7526870 4.8137270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.50000 -0.40000 157 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1635543 -0.5319689 -0.4065506 -0.3365213 0.0266617 0.5443762 0.6162756 0.7370313 0.9712357 1.0218998 1.0353675 1.0894544 1.1151173 1.1285294 1.1363775 1.2892849 1.3137343 1.4198109 1.5169768 1.7887023 1.9030400 1.9728516 2.2760807 2.4204341 2.5942391 2.6659772 2.7212608 2.7456201 2.9827961 3.1949044 3.3964955 3.4311228 3.5794146 3.6445437 3.7172955 4.0540022 4.0868260 4.1285181 4.2474187 4.3299460 4.3951000 4.4982738 4.5908275 4.7503318 4.8707523 4.9906421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.55000 -0.45000 158 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1652376 -0.5249550 -0.3997715 -0.3295805 0.0317043 0.5382430 0.6058611 0.7374020 0.9488323 1.0317943 1.0374914 1.0933742 1.1182779 1.1281258 1.1364836 1.2950518 1.3140794 1.3864693 1.4701097 1.7621928 1.8306904 2.0224717 2.2982968 2.5016422 2.5458002 2.7072811 2.7444791 2.7854890 2.9804227 3.1367771 3.4059555 3.4917134 3.5926387 3.7101548 3.8186898 4.0686824 4.1119215 4.1703034 4.2368633 4.2916401 4.3453973 4.4433981 4.5957417 4.7435517 4.8853213 4.9382682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.60000 -0.50000 159 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1673133 -0.5164064 -0.3873720 -0.3233764 0.0324179 0.5360584 0.6007797 0.7303505 0.9309001 1.0293901 1.0469758 1.0990800 1.1204789 1.1269665 1.1395142 1.2840512 1.3209876 1.3555720 1.4340900 1.7065906 1.7605222 2.0884985 2.2908355 2.4895307 2.6010606 2.7642859 2.7810933 2.8503180 2.9972016 3.0886124 3.3802663 3.5865498 3.5925589 3.7885309 3.9288799 4.0516976 4.1286507 4.1774018 4.2401701 4.2552226 4.3456122 4.4322267 4.5821198 4.7057441 4.8577466 4.8998471 4.9785524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.10000 0.00000 160 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1676987 -0.4847092 -0.3646900 -0.3587004 -0.0570243 0.6386870 0.7137434 0.7303681 0.8140216 1.0663534 1.0708698 1.0791803 1.0834138 1.1144858 1.2020241 1.2182431 1.3499753 1.4499283 1.4661426 1.4669722 1.7222828 2.2347640 2.2715378 2.3511272 2.3916691 2.8555825 2.8556281 2.9880231 3.0436782 3.1690178 3.4293437 3.6701610 3.7154975 3.7369175 3.9114824 4.0107308 4.1584420 4.1591532 4.2016408 4.2317281 4.3118048 4.4053932 4.4751449 4.8206214 4.8501878 4.9380465 4.9919478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.15000 -0.05000 161 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1657130 -0.4958222 -0.3736272 -0.3630764 -0.0609914 0.6613395 0.7028363 0.7307539 0.8204355 1.0609727 1.0704844 1.0766224 1.0876104 1.1185764 1.1908164 1.2213359 1.3830633 1.4757759 1.4968379 1.5135877 1.7552058 2.1326323 2.2833216 2.3514406 2.4027066 2.7840398 2.7982095 2.9850988 3.0923877 3.1066911 3.4116750 3.6132878 3.6948662 3.8047776 3.8595710 3.9285870 4.0997270 4.1208667 4.2005471 4.2638149 4.3682748 4.4221852 4.4793176 4.8051912 4.8727833 4.9641850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.20000 -0.10000 162 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1638830 -0.5056303 -0.3851081 -0.3663485 -0.0581554 0.6625777 0.7057431 0.7256048 0.8369079 1.0549761 1.0672734 1.0770885 1.0921069 1.1216786 1.1779525 1.2237636 1.4130111 1.4897864 1.5219438 1.5744536 1.8007868 2.0384815 2.2558028 2.3557774 2.4776411 2.7048449 2.7443397 2.9955562 3.0185387 3.1457385 3.4162918 3.5331330 3.6640853 3.7294104 3.8453703 3.9122452 4.0485666 4.0830962 4.2112087 4.3360222 4.4085881 4.4505573 4.5102324 4.7529713 4.8889690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.25000 -0.15000 163 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1623928 -0.5128158 -0.3994740 -0.3667309 -0.0494838 0.6440675 0.7081299 0.7303500 0.8620463 1.0480937 1.0619796 1.0789087 1.0961757 1.1236464 1.1657565 1.2268381 1.4142433 1.5174756 1.5375083 1.6374755 1.8550342 1.9617271 2.2376770 2.3608314 2.5681339 2.6246126 2.6964097 2.9222613 3.0346894 3.1736020 3.4250628 3.4666681 3.6248524 3.6328337 3.7704123 3.9370664 4.0163940 4.0730608 4.2229560 4.4043866 4.4394029 4.4794066 4.5784471 4.7030632 4.8854159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.010 443.49 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.30000 -0.20000 164 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1613955 -0.5169953 -0.4142061 -0.3642913 -0.0366970 0.6220883 0.6936469 0.7469732 0.8941470 1.0387879 1.0554793 1.0808349 1.0998008 1.1248255 1.1554378 1.2315469 1.3930637 1.5299631 1.5602895 1.6943516 1.8730973 1.9502871 2.2439864 2.3538542 2.5592732 2.6525433 2.6569429 2.8522865 3.0783551 3.1433938 3.4136913 3.4561651 3.5588834 3.5888187 3.7067561 3.9398084 4.0090344 4.0690731 4.2310301 4.4104110 4.4706889 4.5318328 4.6557626 4.6881899 4.8810526 4.9792773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.35000 -0.25000 165 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1609954 -0.5187736 -0.4260726 -0.3594846 -0.0215759 0.6005101 0.6752854 0.7601358 0.9301922 1.0249948 1.0489487 1.0824037 1.1032167 1.1256408 1.1473147 1.2395125 1.3673573 1.5150153 1.5751339 1.7391943 1.8555548 2.0082143 2.2783516 2.3115308 2.5392348 2.6289801 2.7004746 2.8167862 3.0499869 3.1502585 3.3847178 3.4628759 3.5320235 3.5739481 3.6602368 3.9523618 4.0206267 4.0625717 4.2320919 4.3919750 4.4800228 4.5804994 4.6212287 4.7932322 4.8764530 4.9876848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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)) : 0.020 3857.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.40000 -0.30000 166 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1612353 -0.5196831 -0.4317930 -0.3528665 -0.0057253 0.5806508 0.6555380 0.7670295 0.9660960 1.0064103 1.0432033 1.0836401 1.1067675 1.1264035 1.1412833 1.2526935 1.3444218 1.4879789 1.5585979 1.7713697 1.8677687 2.0510273 2.2532879 2.3370806 2.5622942 2.6162146 2.7014073 2.7975887 2.9786221 3.2208281 3.3326216 3.4546285 3.5594339 3.5802880 3.6418115 3.9835020 4.0459796 4.0618035 4.2269518 4.3664784 4.4616125 4.5728915 4.6156440 4.8437441 4.8991471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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)) : 0.020 3895.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7791.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.89 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.45000 -0.35000 167 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1620905 -0.5212497 -0.4289808 -0.3451192 0.0093789 0.5632639 0.6361037 0.7659725 0.9852174 0.9977955 1.0383623 1.0851721 1.1107114 1.1272008 1.1372178 1.2717104 1.3257530 1.4546120 1.5251466 1.7883210 1.8996009 2.0258346 2.2463894 2.4053029 2.6068226 2.6193231 2.6974017 2.7411814 2.9523143 3.2559994 3.3134292 3.4500217 3.5756071 3.6263743 3.6577255 4.0292496 4.0690907 4.0875861 4.2220207 4.3293551 4.4214369 4.5155715 4.6350055 4.8448742 4.9518203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 436.65 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.50000 -0.40000 168 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1634722 -0.5234623 -0.4176062 -0.3370556 0.0223063 0.5489339 0.6188362 0.7559872 0.9652498 1.0217544 1.0344984 1.0881229 1.1148705 1.1278764 1.1353380 1.2938334 1.3102028 1.4195594 1.4928471 1.7855819 1.9081594 1.9807153 2.2770810 2.4688695 2.5968513 2.6609535 2.7064144 2.7223606 2.9549655 3.1929826 3.4011406 3.4319584 3.5827639 3.6805521 3.7219164 4.0680182 4.1099957 4.1157181 4.2265374 4.2862632 4.3718196 4.4694143 4.6343212 4.8185193 4.9395823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.10000 0.00000 169 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1643741 -0.4940855 -0.3751563 -0.3716640 -0.0902840 0.7047836 0.7288004 0.7408002 0.7960432 1.0620436 1.0705226 1.0780590 1.0837141 1.1178128 1.2046050 1.2198749 1.3891498 1.4782934 1.5256781 1.5371450 1.7501869 2.1064740 2.2781103 2.3094747 2.4028379 2.7362705 2.7427651 2.9294033 3.1426557 3.1992008 3.4735855 3.5431171 3.6969856 3.7307761 3.8847608 3.9781060 4.0748637 4.1448933 4.1524652 4.2387519 4.3455092 4.3768535 4.4422254 4.8099713 4.9426202 4.9958321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.15000 -0.05000 170 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1627978 -0.4990731 -0.3863983 -0.3757636 -0.0926742 0.7036309 0.7390100 0.7453202 0.8064791 1.0566557 1.0679808 1.0792881 1.0881624 1.1201116 1.1928814 1.2218687 1.4189504 1.5079035 1.5409881 1.5642616 1.7883258 2.0200845 2.2596056 2.3092051 2.4821392 2.6650254 2.6855239 2.9338361 3.1337953 3.1998038 3.4541517 3.4696772 3.6902788 3.7700641 3.8439737 3.9022123 4.0190735 4.0944681 4.1551776 4.2888118 4.4015012 4.4126631 4.4702856 4.7944350 4.9765716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.20000 -0.10000 171 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1614911 -0.5015200 -0.4040292 -0.3763670 -0.0854957 0.6832370 0.7328115 0.7687348 0.8259895 1.0506864 1.0645129 1.0807256 1.0921571 1.1216935 1.1793792 1.2229720 1.4435613 1.5061580 1.5709982 1.5953169 1.8388048 1.9528566 2.2514666 2.3175652 2.5651883 2.5964246 2.6341475 2.9581563 3.0481780 3.2335208 3.3988301 3.4636627 3.6592987 3.6856367 3.8249819 3.8976067 3.9869385 4.0491713 4.1618836 4.3534188 4.4299709 4.4474268 4.5574729 4.7464027 4.9849832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.25000 -0.15000 172 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1605870 -0.5007258 -0.4247296 -0.3740680 -0.0712000 0.6592277 0.7203058 0.7867059 0.8539120 1.0432908 1.0594774 1.0820373 1.0956442 1.1226339 1.1665001 1.2249178 1.4315117 1.5240313 1.5716073 1.6469279 1.8502090 1.9571904 2.2612055 2.3214050 2.5300187 2.5913352 2.6513779 2.9644735 3.0043349 3.1924459 3.3833156 3.4703374 3.6075173 3.6231759 3.7580791 3.9120380 3.9742465 4.0404611 4.1667702 4.4027507 4.4488846 4.4946870 4.6569823 4.7122837 4.9767982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.30000 -0.20000 173 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1601795 -0.4978295 -0.4438955 -0.3692432 -0.0525186 0.6340969 0.7027783 0.7965292 0.8887017 1.0329750 1.0533635 1.0828073 1.0988710 1.1233684 1.1555939 1.2292762 1.4008672 1.5457414 1.5555386 1.6957111 1.8303507 2.0282035 2.2729651 2.3135989 2.5024960 2.5619245 2.7031674 2.9141281 3.0551998 3.0978587 3.4065536 3.4551799 3.5524619 3.6018340 3.7003322 3.9232853 3.9814976 4.0444578 4.1691537 4.4098084 4.4778583 4.5421197 4.6441442 4.8082860 4.9571230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.35000 -0.25000 174 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1603119 -0.4985271 -0.4534410 -0.3623591 -0.0317103 0.6090952 0.6816727 0.7968040 0.9271815 1.0187301 1.0474325 1.0830407 1.1022561 1.1243265 1.1470861 1.2378348 1.3711257 1.5256296 1.5507652 1.7368334 1.8352724 2.1065212 2.2190713 2.3466211 2.5128485 2.5557376 2.7087987 2.8958962 2.9805696 3.1381525 3.3919378 3.4647048 3.5140150 3.5954452 3.6635648 3.9543102 4.0031091 4.0511971 4.1724309 4.3946763 4.4825311 4.5902360 4.5965514 4.9061301 4.9644393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.81 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3446.05 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.05 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.40000 -0.30000 175 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1609715 -0.5084164 -0.4464875 -0.3540489 -0.0105630 0.5851777 0.6587459 0.7865467 0.9650571 1.0018895 1.0423982 1.0834189 1.1061867 1.1256666 1.1409565 1.2520783 1.3461138 1.4910788 1.5388049 1.7695606 1.8622273 2.1160642 2.1961192 2.3830038 2.5484670 2.5808656 2.6952793 2.8322364 2.9413778 3.2208783 3.3270733 3.4767415 3.5421401 3.5843067 3.6527384 3.9940824 4.0345223 4.0666102 4.1869791 4.3642659 4.4605137 4.5483000 4.6270363 4.8957707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 624 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 624 1 allocate phsc 0.0 MB dimensions 624 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 6074.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3239.61 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.10000 0.00000 176 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1617241 -0.4977812 -0.3832629 -0.3828861 -0.1215673 0.7343756 0.7481447 0.7802962 0.7846097 1.0566479 1.0667423 1.0841183 1.0871504 1.1197190 1.2063122 1.2209640 1.4215588 1.5010468 1.5638726 1.5952891 1.7705720 1.9827640 2.2659824 2.2844970 2.5113795 2.6143166 2.6239049 2.8847912 3.2125520 3.2640701 3.4035428 3.5157777 3.7063647 3.7415971 3.8296182 3.9497989 3.9895778 4.0680104 4.1229780 4.2795886 4.3590791 4.3982243 4.4246702 4.8310568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.69 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.15000 -0.05000 177 MATRIX SIZE 625 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1606728 -0.4975221 -0.3989229 -0.3840851 -0.1181784 0.7168515 0.7465217 0.7981802 0.8048201 1.0523425 1.0656807 1.0849960 1.0903096 1.1207264 1.1941778 1.2222060 1.4467186 1.5274137 1.5532683 1.6105852 1.8152753 1.9266607 2.2674919 2.2998581 2.5446125 2.5718447 2.5879818 2.8977975 3.1549514 3.3039122 3.3386475 3.5002431 3.6949324 3.7213547 3.8491888 3.8839727 3.9538234 4.0701494 4.0747961 4.3072988 4.3915054 4.4317760 4.5097498 4.7959064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.20000 -0.10000 178 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1599523 -0.4934609 -0.4216159 -0.3822359 -0.1040291 0.6934502 0.7396310 0.8196784 0.8198589 1.0471054 1.0630587 1.0852655 1.0931129 1.1212870 1.1801875 1.2224959 1.4680707 1.5028522 1.5942586 1.6114631 1.8335968 1.9315681 2.2771292 2.3165250 2.4914737 2.5296664 2.6556440 2.9320719 3.0883563 3.2326249 3.3475640 3.5011483 3.6558204 3.6604490 3.8169258 3.9026801 3.9408503 4.0284514 4.0838937 4.3551138 4.4192849 4.4677384 4.6223180 4.7464562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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)) : 0.020 4069.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.25000 -0.15000 179 MATRIX SIZE 625 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1596370 -0.4848343 -0.4476662 -0.3777165 -0.0828997 0.6667681 0.7258307 0.8239636 0.8498313 1.0402054 1.0583231 1.0848527 1.0957504 1.1217713 1.1668505 1.2239877 1.4412565 1.5175938 1.5897553 1.6484378 1.8167586 2.0022919 2.2724260 2.3336122 2.4643114 2.5063234 2.7050522 2.9836995 3.0304291 3.1300548 3.3669730 3.4914534 3.5969449 3.6323230 3.7567401 3.9177129 3.9471368 4.0298521 4.0967822 4.3975031 4.4426256 4.5132935 4.6842628 4.7510642 4.9785777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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)) : 0.020 4069.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.30000 -0.20000 180 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1597606 -0.4744732 -0.4709507 -0.3709003 -0.0580193 0.6382318 0.7058987 0.8163172 0.8868307 1.0306637 1.0525974 1.0838744 1.0986477 1.1227072 1.1556408 1.2285507 1.4038214 1.5383628 1.5611352 1.6949433 1.8157550 2.0786659 2.2354065 2.3496504 2.4722806 2.5160856 2.7198644 2.9833507 3.0151259 3.0642411 3.4056088 3.4519463 3.5484674 3.6136870 3.7019002 3.9331023 3.9687477 4.0424256 4.1242390 4.4086004 4.4743265 4.5529412 4.6379143 4.8618634 4.9528036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 631 128 allocate hpanel 0.6 MB dimensions 631 128 allocate spanelus 0.6 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 631 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 631 1 allocate phsc 0.0 MB dimensions 631 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8374.65 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6280.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3349.86 Mflops Seclr4(Backtransform (CPU)) : 0.010 437.98 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.10000 0.00000 181 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1600173 -0.4981239 -0.3908752 -0.3883786 -0.1432834 0.7427091 0.7507917 0.7801243 0.8325472 1.0530040 1.0676317 1.0883160 1.0900133 1.1206352 1.2073303 1.2216625 1.4421469 1.5161274 1.5802190 1.6317089 1.7924198 1.8863821 2.2915571 2.3073328 2.5006580 2.5130138 2.6080602 2.8567007 3.1819393 3.3317421 3.3807668 3.5482287 3.7147207 3.7209193 3.8107777 3.9291924 3.9305253 3.9866780 4.1092180 4.2974765 4.3511886 4.4207391 4.4380484 4.8267100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 626 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 626 1 allocate phsc 0.0 MB dimensions 626 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8177.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6132.86 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3270.86 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.15000 -0.05000 182 MATRIX SIZE 626 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1595533 -0.4947945 -0.4073212 -0.3880973 -0.1321440 0.7228627 0.7494055 0.7949488 0.8423592 1.0499169 1.0667216 1.0882141 1.0917707 1.1208574 1.1948112 1.2223928 1.4615144 1.5356535 1.5551837 1.6338028 1.8259258 1.8781592 2.3017345 2.3324823 2.4545713 2.4779595 2.6572091 2.8791414 3.1573739 3.2544089 3.3883712 3.5282980 3.6759965 3.7058516 3.8725817 3.8746820 3.9158489 3.9996178 4.0583701 4.3118611 4.3854407 4.4405723 4.5461030 4.7843311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 4882.81 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.20000 -0.10000 183 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1594216 -0.4885899 -0.4297727 -0.3841794 -0.1105188 0.6968657 0.7418705 0.8177506 0.8395843 1.0458089 1.0633445 1.0869497 1.0935478 1.1210445 1.1804500 1.2223395 1.4875290 1.4878982 1.6000315 1.6181781 1.8175958 1.9399151 2.2933707 2.3447261 2.4408403 2.4734037 2.6916069 2.9231080 3.1476100 3.1476629 3.3652728 3.5153332 3.6468458 3.6621896 3.8163512 3.9165407 3.9236175 4.0244586 4.0342638 4.3539687 4.4153403 4.4755709 4.6546729 4.7361788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3547.90 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.21 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.10000 0.00000 184 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1594282 -0.4978040 -0.3938440 -0.3901256 -0.1510101 0.7455163 0.7509565 0.7794613 0.8522212 1.0517508 1.0691991 1.0898375 1.0910618 1.1208955 1.2076732 1.2219136 1.4486673 1.5214115 1.5842733 1.6436931 1.8188949 1.8324463 2.3250755 2.3414719 2.4381019 2.4495567 2.6497411 2.8470852 3.1497603 3.3201399 3.4392880 3.5603805 3.6818080 3.7287663 3.8213659 3.9060175 3.9260400 3.9437717 4.1056705 4.3010439 4.3493239 4.4214806 4.4532706 4.8134300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.20000 0.00000 185 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1738588 -0.4653373 -0.3478469 -0.3216005 -0.0091930 0.5631160 0.6487807 0.7099840 0.8836405 1.0401343 1.0576283 1.1092875 1.1121890 1.1180759 1.1698000 1.2243972 1.2830161 1.3206486 1.3441967 1.4619653 1.6226832 2.1220842 2.3591076 2.5286053 2.7387651 2.9467614 2.9748796 3.0178156 3.0407652 3.1704021 3.2680706 3.6643828 3.7638675 3.7908716 3.9503406 4.0337949 4.1766983 4.1949669 4.3504989 4.3566950 4.4663269 4.5252631 4.5270174 4.5974847 4.8295333 4.8405848 4.8996623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.45000 0.25000 -0.05000 186 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1713790 -0.4883564 -0.3577821 -0.3238066 0.0055114 0.5574626 0.6312636 0.7106765 0.8895018 1.0393973 1.0560971 1.1047489 1.1150035 1.1193466 1.1617014 1.2370557 1.3142407 1.3431388 1.3822402 1.5285646 1.6755989 2.1891500 2.2583922 2.4740020 2.6727231 2.8986301 2.9272109 2.9706440 3.0153680 3.1437493 3.2774514 3.6583102 3.7469611 3.8199908 3.9827482 3.9967495 4.1183593 4.1518181 4.2512798 4.3652192 4.4569149 4.4905744 4.5283855 4.5956268 4.8320211 4.8860207 4.9183102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.010 443.49 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30000 -0.10000 187 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1688760 -0.5103114 -0.3651176 -0.3276361 0.0175479 0.5530410 0.6187682 0.7046346 0.9039405 1.0398684 1.0523751 1.1002826 1.1146146 1.1242280 1.1539667 1.2484071 1.3355552 1.3722639 1.4265349 1.6051087 1.7284071 2.1595647 2.2652531 2.4170283 2.6066211 2.8150723 2.8832317 2.9072025 3.0342721 3.1411957 3.3008188 3.6128932 3.7076907 3.7708700 3.8820679 4.0378005 4.1331317 4.1497663 4.2148870 4.3809588 4.4271794 4.4509734 4.5327859 4.6086235 4.8348310 4.8884534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55000 0.35000 -0.15000 188 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1665975 -0.5292866 -0.3698960 -0.3324258 0.0266299 0.5472109 0.6144938 0.6938743 0.9256951 1.0412001 1.0466436 1.0965232 1.1149491 1.1272800 1.1477670 1.2579539 1.3398417 1.4030725 1.4830259 1.6822129 1.7810550 2.0785384 2.2857608 2.4031574 2.5509062 2.7261695 2.8409176 2.8607308 3.0600522 3.1569931 3.3266515 3.5514125 3.6360906 3.7137247 3.7762812 4.0296172 4.1290272 4.1801501 4.2470056 4.3838301 4.4184026 4.4351229 4.5525287 4.6051614 4.8119615 4.9230817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.010 442.06 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.40000 -0.20000 189 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1647753 -0.5438330 -0.3724944 -0.3372018 0.0328658 0.5402985 0.6180448 0.6806113 0.9523037 1.0379899 1.0429466 1.0934748 1.1153280 1.1291001 1.1434393 1.2642345 1.3352240 1.4279357 1.5459876 1.7470619 1.8339662 2.0082189 2.2485497 2.4010304 2.5426029 2.6671169 2.8033176 2.8265456 3.0797747 3.1844417 3.3471063 3.4916827 3.5467051 3.6605085 3.7043500 4.0369827 4.1175853 4.1787108 4.2652306 4.3553856 4.4037762 4.4923341 4.5803989 4.6077669 4.7862230 4.9613027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.45000 -0.25000 190 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1635987 -0.5529503 -0.3735463 -0.3408117 0.0364843 0.5348674 0.6257342 0.6676572 0.9799308 1.0251244 1.0443405 1.0912715 1.1155658 1.1301040 1.1409247 1.2666553 1.3291580 1.4444894 1.6014045 1.7872669 1.8795879 1.9543015 2.2260263 2.3429685 2.5654872 2.6635453 2.7786961 2.8024848 3.0838551 3.2098899 3.3632154 3.4406665 3.4867131 3.6117713 3.6686803 4.0575502 4.1079414 4.1554506 4.2838732 4.3282206 4.3974011 4.5075594 4.5761019 4.6740649 4.7687289 4.9847699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.010 440.64 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.50000 -0.30000 191 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1631921 -0.5560536 -0.3737786 -0.3421750 0.0376677 0.5328515 0.6306951 0.6610197 1.0004373 1.0104067 1.0448964 1.0904234 1.1156438 1.1304350 1.1401009 1.2669167 1.3266772 1.4503810 1.6257236 1.7997586 1.8986192 1.9319776 2.2291196 2.3039997 2.5677242 2.6797665 2.7720067 2.7915518 3.0801040 3.2191521 3.3935244 3.3953586 3.4689241 3.5945557 3.6560600 4.0841863 4.0869757 4.1444347 4.3031892 4.3067835 4.3956234 4.5066244 4.5729451 4.7132875 4.7574454 4.9921533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.20000 0.00000 192 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1704634 -0.4847865 -0.3607266 -0.3352581 -0.0125670 0.5775889 0.6585861 0.7190707 0.8627233 1.0516520 1.0595467 1.0951099 1.1035072 1.1168129 1.1748825 1.2276081 1.3241345 1.3828419 1.3990994 1.4974096 1.6949676 2.2074676 2.2549070 2.4363873 2.5800399 2.9068699 2.9380517 3.0081461 3.0117685 3.1104850 3.2875982 3.7247098 3.7600254 3.8138066 3.9312882 3.9739992 4.0950779 4.1516723 4.2603054 4.2914081 4.4367481 4.4853385 4.5444701 4.6183381 4.8876665 4.9058076 4.9592861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.55000 0.25000 -0.05000 193 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1681422 -0.5015524 -0.3710919 -0.3389958 -0.0072816 0.5844544 0.6446195 0.7209344 0.8726139 1.0515047 1.0559858 1.0905821 1.1046154 1.1216132 1.1653019 1.2357674 1.3504784 1.4113490 1.4278094 1.5680577 1.7410009 2.1597312 2.2671153 2.4034969 2.5343840 2.8475998 2.8759204 2.9406933 3.0305519 3.1124131 3.2814806 3.6622292 3.7440335 3.8180256 3.8787412 3.9578524 4.0936972 4.1529673 4.1911334 4.3081960 4.4432140 4.4783949 4.5423379 4.6247271 4.8802324 4.9380262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 439.21 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.30000 -0.10000 194 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1659607 -0.5168367 -0.3790405 -0.3442094 -0.0015871 0.5833750 0.6417976 0.7163369 0.8909345 1.0499366 1.0520879 1.0869842 1.1069017 1.1248514 1.1560913 1.2429796 1.3621946 1.4423171 1.4647497 1.6419828 1.7910766 2.0740886 2.2788260 2.4026540 2.5223927 2.7602253 2.8238998 2.8690921 3.0545207 3.1384293 3.2959897 3.5830614 3.6850595 3.7613201 3.7803505 3.9883035 4.0981616 4.1261988 4.2200416 4.3689533 4.4387002 4.4501981 4.5464307 4.6604051 4.8419637 4.9416520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.65000 0.35000 -0.15000 195 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1641386 -0.5292456 -0.3849990 -0.3493616 0.0042853 0.5734949 0.6507414 0.7071645 0.9162086 1.0413673 1.0523250 1.0845077 1.1093267 1.1267908 1.1483149 1.2500293 1.3542961 1.4672375 1.5176013 1.7074414 1.8452685 1.9989029 2.2467027 2.4115822 2.5627373 2.6669747 2.7803158 2.8134902 3.0757004 3.1746765 3.3156014 3.5084855 3.5971561 3.6874207 3.7163574 4.0046264 4.0660157 4.1294750 4.2593921 4.4058061 4.4423829 4.4702520 4.5680402 4.6745797 4.8029324 4.9536705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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)) : 0.020 3914.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.40000 -0.20000 196 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1628635 -0.5377643 -0.3896987 -0.3526513 0.0099301 0.5620818 0.6624244 0.6968268 0.9458306 1.0284257 1.0520463 1.0832086 1.1115678 1.1279025 1.1423900 1.2574742 1.3374809 1.4822687 1.5714203 1.7541544 1.8949579 1.9413211 2.2298207 2.3828665 2.5847891 2.6512275 2.7437534 2.7741411 3.0848335 3.2009644 3.3343251 3.4561624 3.5268542 3.6186786 3.6733749 4.0222130 4.0482470 4.1178606 4.2876503 4.3647183 4.4492015 4.5722522 4.5957408 4.6618962 4.7768020 4.9766010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.45000 -0.25000 197 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1622692 -0.5417944 -0.3935026 -0.3528479 0.0148541 0.5533038 0.6640576 0.6953731 0.9758838 1.0100724 1.0507379 1.0830978 1.1135406 1.1285080 1.1384122 1.2663068 1.3208975 1.4852898 1.6025981 1.7778072 1.9005567 1.9401214 2.2482671 2.3286930 2.5663470 2.7065451 2.7225918 2.7458999 3.0696606 3.2156077 3.3530083 3.4207674 3.5087067 3.5773017 3.6473728 4.0380827 4.0474430 4.1011113 4.3025898 4.3392810 4.4550124 4.5960018 4.6129090 4.6974420 4.7511265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7829.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.50000 -0.30000 198 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1624185 -0.5411692 -0.3958935 -0.3499034 0.0185513 0.5486440 0.6521439 0.7056796 0.9850309 1.0038985 1.0484581 1.0840275 1.1151270 1.1286820 1.1365686 1.2755936 1.3113863 1.4755554 1.5889357 1.7854201 1.9055999 1.9476255 2.2541729 2.3303540 2.5744521 2.6982423 2.7230835 2.7455400 3.0505934 3.2220810 3.3713116 3.3945814 3.5211987 3.5978294 3.6440572 4.0357146 4.0664879 4.0974188 4.2876074 4.3460470 4.4568000 4.5715980 4.6023290 4.7184738 4.7647509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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)) : 0.020 3839.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3412.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.13 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.55000 -0.35000 199 MATRIX SIZE 613 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1632958 -0.5361489 -0.3958067 -0.3446660 0.0205479 0.5483015 0.6374680 0.7168512 0.9587375 1.0243659 1.0456609 1.0858253 1.1160255 1.1283492 1.1372848 1.2771926 1.3166735 1.4550952 1.5424980 1.7737292 1.8961478 1.9611722 2.2520645 2.3926012 2.5920133 2.6521610 2.7437807 2.7650733 3.0394161 3.2003850 3.3592072 3.4336708 3.5535350 3.6600425 3.6731276 4.0280764 4.0847722 4.1135290 4.2678584 4.3578593 4.4520711 4.5205679 4.5701549 4.7063501 4.8223206 4.9638630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.60000 -0.40000 200 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1648087 -0.5273855 -0.3922331 -0.3383019 0.0204368 0.5513375 0.6246761 0.7246082 0.9329757 1.0389375 1.0428993 1.0886089 1.1159776 1.1275118 1.1407245 1.2706160 1.3305955 1.4275454 1.4888988 1.7362718 1.8385996 2.0155892 2.2785374 2.4418955 2.5510225 2.6941627 2.7838584 2.7916596 3.0299042 3.1554088 3.3384252 3.5033128 3.6172769 3.6990014 3.7671461 4.0184925 4.1144082 4.1265732 4.2449039 4.3610132 4.4247854 4.4546908 4.5588672 4.6988152 4.8682792 4.9178749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3479.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 437.79 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.65000 -0.45000 201 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1667996 -0.5158186 -0.3845569 -0.3320102 0.0179246 0.5552936 0.6175033 0.7268910 0.9115700 1.0406790 1.0483096 1.0927129 1.1152249 1.1259305 1.1465570 1.2613481 1.3374474 1.3970704 1.4433969 1.6740828 1.7782918 2.0849505 2.2897856 2.4501756 2.5494743 2.7806827 2.8273839 2.8368299 3.0263509 3.1116552 3.3119005 3.5876279 3.6572356 3.7790760 3.8733586 4.0040752 4.1122631 4.1602500 4.2092776 4.3081188 4.4160100 4.4560314 4.5592071 4.6593550 4.8876220 4.8982241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.70000 -0.50000 202 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1690651 -0.5024920 -0.3727841 -0.3268938 0.0128916 0.5571307 0.6197515 0.7224242 0.8966985 1.0394242 1.0538503 1.0982358 1.1145140 1.1231731 1.1539912 1.2502772 1.3291620 1.3686205 1.4107196 1.5990252 1.7252031 2.1656411 2.2507602 2.4564754 2.6052713 2.8514641 2.8758139 2.9045610 3.0258336 3.0976082 3.2882481 3.6681840 3.6783686 3.8502653 3.9717800 3.9825385 4.0690975 4.1561273 4.2570234 4.2611673 4.4506375 4.4745745 4.5476837 4.6078680 4.8753408 4.8961213 4.9375525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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)) : 0.020 3991.38 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.20000 0.00000 203 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1670538 -0.4966571 -0.3731733 -0.3517362 -0.0347857 0.6218940 0.6740081 0.7295503 0.8435607 1.0591052 1.0625592 1.0821497 1.0948115 1.1194897 1.1784203 1.2279440 1.3641305 1.4466658 1.4557004 1.5348399 1.7496668 2.1539334 2.2771343 2.3871449 2.4423214 2.8342901 2.8348664 3.0271069 3.0381129 3.0728962 3.3233412 3.6583147 3.7993347 3.8082272 3.8331113 3.9106020 4.0880832 4.1487471 4.2174968 4.2491949 4.4202682 4.4570228 4.5042225 4.7134124 4.9294211 4.9294918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.25000 -0.05000 204 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1650548 -0.5067995 -0.3838427 -0.3575273 -0.0332863 0.6249162 0.6742867 0.7320702 0.8571211 1.0532000 1.0628252 1.0785588 1.0984656 1.1224777 1.1677891 1.2336660 1.3840935 1.4618908 1.4859815 1.6015909 1.7952725 2.0673637 2.2720680 2.3963374 2.4576715 2.7547445 2.7835095 2.9675230 3.0354363 3.1204621 3.3118978 3.5846245 3.7332791 3.7526124 3.8245417 3.9205189 4.0520196 4.1126614 4.2370556 4.2944565 4.4483790 4.4622871 4.5330860 4.6932699 4.8969096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.30000 -0.10000 205 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1633281 -0.5150946 -0.3937742 -0.3632597 -0.0280474 0.6109152 0.6900207 0.7288317 0.8788018 1.0447824 1.0620812 1.0770800 1.1021923 1.1243627 1.1575302 1.2385948 1.3829823 1.4925319 1.5121543 1.6643828 1.8480608 1.9920509 2.2458396 2.3859598 2.5401401 2.6688697 2.7375878 2.8899778 3.0555279 3.1643574 3.3208457 3.5070946 3.6429422 3.6905217 3.7584511 3.9617477 4.0253885 4.0829080 4.2661357 4.3786299 4.4433190 4.4776656 4.5802448 4.6860730 4.8767673 4.9905498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.35000 -0.15000 206 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1620498 -0.5208737 -0.4036358 -0.3662345 -0.0202595 0.5937224 0.7037940 0.7245467 0.9072230 1.0326844 1.0598932 1.0774956 1.1056408 1.1254203 1.1486933 1.2443371 1.3632416 1.5217567 1.5419387 1.7146418 1.8861706 1.9495537 2.2343650 2.3744324 2.5906353 2.6268649 2.6991311 2.8268427 3.0807353 3.1806721 3.3324421 3.4553297 3.5638695 3.6291544 3.7049524 3.9755029 4.0007292 4.0782061 4.2847588 4.4089092 4.4760411 4.5047227 4.6235121 4.6882897 4.8790024 4.9606836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7944.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3177.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 -0.20000 207 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1613527 -0.5239693 -0.4125317 -0.3653644 -0.0112699 0.5783784 0.6979668 0.7330547 0.9397307 1.0157911 1.0566925 1.0787158 1.1088598 1.1260552 1.1417381 1.2526921 1.3391295 1.5250742 1.5731605 1.7461581 1.8728503 1.9784554 2.2564356 2.3370643 2.5484010 2.6705763 2.6886923 2.7933565 3.0745029 3.1862561 3.3334710 3.4420805 3.5282120 3.5757405 3.6676479 3.9742974 4.0060956 4.0741359 4.2927148 4.3828970 4.5070701 4.5572497 4.6120529 4.7483720 4.8548617 4.9835912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.45000 -0.25000 208 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1613105 -0.5247432 -0.4183467 -0.3611095 -0.0022863 0.5665621 0.6817938 0.7445200 0.9723269 0.9942847 1.0529631 1.0799760 1.1119944 1.1265473 1.1367963 1.2657413 1.3180215 1.5128438 1.5717897 1.7650099 1.8736606 2.0093727 2.2772273 2.3100825 2.5522140 2.6568377 2.7020472 2.7839337 3.0281712 3.2251847 3.3282442 3.4185174 3.5417483 3.5591745 3.6552933 3.9839727 4.0228830 4.0736109 4.2870560 4.3674766 4.4945111 4.5715635 4.6049613 4.8114800 4.8319689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.50000 -0.30000 209 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1619278 -0.5239320 -0.4190031 -0.3544682 0.0057116 0.5589525 0.6628927 0.7512131 0.9695330 1.0016570 1.0491207 1.0812466 1.1148813 1.1269321 1.1342312 1.2834976 1.3026760 1.4892780 1.5391608 1.7761499 1.8946653 2.0032077 2.2453891 2.3740756 2.5882373 2.6462790 2.7038879 2.7568195 2.9991516 3.2411501 3.3455484 3.3955614 3.5510276 3.6121144 3.6696824 4.0111619 4.0407953 4.0830897 4.2741170 4.3551266 4.4571995 4.5219967 4.6219461 4.8041700 4.8979519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3177.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.55000 -0.35000 210 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1631402 -0.5221908 -0.4132929 -0.3465850 0.0119976 0.5555257 0.6437739 0.7509457 0.9458939 1.0240155 1.0455621 1.0832096 1.1165497 1.1270909 1.1350428 1.2852826 1.3099958 1.4591193 1.4983850 1.7668584 1.9023014 1.9781019 2.2615057 2.4309523 2.5935104 2.6565527 2.7217472 2.7527314 2.9897636 3.1991548 3.3633437 3.4228230 3.5940659 3.6758917 3.7086474 4.0463524 4.0664812 4.0948145 4.2637231 4.3213172 4.4186308 4.4702633 4.6277714 4.7892118 4.9365181 4.9736411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 612 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 612 1 allocate phsc 0.0 MB dimensions 612 Time for alm (hns) : 0.0 Time 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 7640.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3056.28 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.60000 -0.40000 211 MATRIX SIZE 612 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1648215 -0.5196217 -0.4013477 -0.3386864 0.0161210 0.5552141 0.6272183 0.7427653 0.9259149 1.0392573 1.0426457 1.0868791 1.1163168 1.1268802 1.1396068 1.2738976 1.3283938 1.4270454 1.4649445 1.7328464 1.8412356 2.0192990 2.2863744 2.4854804 2.5175594 2.7438197 2.7501389 2.7848739 2.9979327 3.1470368 3.3359404 3.5086397 3.6282553 3.7377681 3.7887210 4.0559277 4.0854189 4.1173291 4.2645361 4.2684463 4.4027447 4.4488595 4.6165238 4.7223485 4.9109799 4.9625704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 439.21 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.20000 0.00000 212 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1639659 -0.5010104 -0.3840552 -0.3699280 -0.0650045 0.6670124 0.7091093 0.7395763 0.8282664 1.0556199 1.0721769 1.0721837 1.0918413 1.1207685 1.1807720 1.2276233 1.4011134 1.4799278 1.5288150 1.5654823 1.7926727 2.0524884 2.2647986 2.3490374 2.4526144 2.7159258 2.7393329 2.9822982 3.0700778 3.1472620 3.3683311 3.5392923 3.7346824 3.7677973 3.8590889 3.8663337 4.0255748 4.1189734 4.2277766 4.2497161 4.4384925 4.4471214 4.4839036 4.7565286 4.9373613 4.9705562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.25000 -0.05000 213 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1624219 -0.5044360 -0.3961343 -0.3769828 -0.0614869 0.6496313 0.7312313 0.7428726 0.8450299 1.0479447 1.0684158 1.0744203 1.0961267 1.1223082 1.1694203 1.2319071 1.4123025 1.4828325 1.5546421 1.6211040 1.8399281 1.9834123 2.2458309 2.3418463 2.5365514 2.6400777 2.6888015 2.9911951 3.0115100 3.1929093 3.3565764 3.4652763 3.6844416 3.6988489 3.8011238 3.9223029 3.9890338 4.0723821 4.2404746 4.3050729 4.4447041 4.4992116 4.5548717 4.7061671 4.9490912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.30000 -0.10000 214 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1612373 -0.5055370 -0.4118476 -0.3797115 -0.0522261 0.6283277 0.7356956 0.7559854 0.8694781 1.0373810 1.0648681 1.0767223 1.1000095 1.1231446 1.1584568 1.2355505 1.3967851 1.5078309 1.5693780 1.6716048 1.8654414 1.9590407 2.2386169 2.3423044 2.5648356 2.6235535 2.6469326 2.9295333 3.0348122 3.2023332 3.3549174 3.4173557 3.6032270 3.6449299 3.7512399 3.9505034 3.9702365 4.0432366 4.2489742 4.3801086 4.4396797 4.5409372 4.6318774 4.6903766 4.9490540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.35000 -0.15000 215 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1605340 -0.5047736 -0.4279225 -0.3779750 -0.0395187 0.6075641 0.7256077 0.7715631 0.9005844 1.0230424 1.0611385 1.0784997 1.1036022 1.1236413 1.1489516 1.2407510 1.3685933 1.5386735 1.5689172 1.7091976 1.8483532 2.0033315 2.2527203 2.3304534 2.5159404 2.6167435 2.6846666 2.8812934 3.0711459 3.1558526 3.3471445 3.4217864 3.5386233 3.6003383 3.7138779 3.9450787 3.9676243 4.0474060 4.2510619 4.4148042 4.4600900 4.5684547 4.6223173 4.7802773 4.9527436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3208.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.40000 -0.20000 216 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1603858 -0.5043532 -0.4391108 -0.3727928 -0.0253990 0.5890586 0.7095484 0.7800821 0.9356116 1.0047763 1.0570865 1.0794384 1.1072385 1.1242147 1.1414096 1.2498512 1.3415411 1.5501478 1.5544304 1.7341438 1.8463905 2.0599367 2.2496659 2.3248572 2.5081907 2.6037236 2.6997357 2.8688098 3.0290891 3.1721462 3.3368416 3.4384159 3.4984304 3.5734436 3.6906077 3.9508938 3.9813036 4.0597852 4.2479256 4.3964873 4.4918291 4.5784736 4.6044177 4.8741707 4.9310639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3116.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.45000 -0.25000 217 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1608090 -0.5076894 -0.4401959 -0.3651100 -0.0114286 0.5738719 0.6892512 0.7798460 0.9704561 0.9840326 1.0529166 1.0798053 1.1111569 1.1250703 1.1360390 1.2648219 1.3193675 1.5261819 1.5389862 1.7578231 1.8635959 2.0877961 2.2088364 2.3652974 2.5356555 2.6105451 2.6914932 2.8373043 2.9761621 3.2444894 3.3064521 3.4295149 3.5176599 3.5676664 3.6813612 3.9825127 4.0007079 4.0787248 4.2452228 4.3663782 4.4845455 4.5375421 4.6265388 4.8917852 4.9795185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.50000 -0.30000 218 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1617598 -0.5147834 -0.4304103 -0.3559690 0.0012738 0.5626629 0.6665268 0.7699883 0.9634782 1.0009527 1.0489789 1.0805915 1.1148440 1.1261269 1.1334258 1.2857815 1.3013812 1.4934435 1.5163622 1.7729612 1.8915995 2.0329864 2.2288854 2.4010977 2.5929247 2.6215537 2.6930410 2.7717281 2.9706778 3.2531545 3.3334492 3.3963655 3.5758637 3.5982446 3.6825783 4.0254048 4.0259987 4.0953374 4.2541076 4.3264503 4.4566310 4.4916577 4.6432364 4.8694950 4.9943899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.20000 0.00000 219 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1615074 -0.4990643 -0.3924712 -0.3882317 -0.0929002 0.6863653 0.7472495 0.7712855 0.8179854 1.0505922 1.0668822 1.0800955 1.0921073 1.1210771 1.1822794 1.2273261 1.4327474 1.4968481 1.5815240 1.5908392 1.8254828 1.9622271 2.2501744 2.3109133 2.5517181 2.5982006 2.6330384 2.9410854 3.1015732 3.2455473 3.3963712 3.4178030 3.7088521 3.7181612 3.8386808 3.8794477 3.9624559 4.0821937 4.1672432 4.2769977 4.4238693 4.4879234 4.5157271 4.7560591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.25000 -0.05000 220 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1605054 -0.4961671 -0.4106380 -0.3914685 -0.0837600 0.6635329 0.7490324 0.7927814 0.8371892 1.0421999 1.0657550 1.0810462 1.0957228 1.1215566 1.1704133 1.2307639 1.4334226 1.4888137 1.6063434 1.6283545 1.8450289 1.9478752 2.2463210 2.3236480 2.5257867 2.5900467 2.6319343 2.9681680 3.0460927 3.2566732 3.3357885 3.4077214 3.6502014 3.6673959 3.7943218 3.9313343 3.9415262 4.0397314 4.1746395 4.3150215 4.4327924 4.5452788 4.6122576 4.7133466 4.9874213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.30000 -0.10000 221 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1598942 -0.4899456 -0.4339951 -0.3891506 -0.0683861 0.6390873 0.7442400 0.8056064 0.8637773 1.0309991 1.0637618 1.0816087 1.0990892 1.1217888 1.1589841 1.2338007 1.4048957 1.5090053 1.6061777 1.6694856 1.8293848 1.9974659 2.2488647 2.3348058 2.4770109 2.5606559 2.6909728 2.9852933 3.0199726 3.1840065 3.3357255 3.4041194 3.5816981 3.6265169 3.7646355 3.9342994 3.9511598 4.0238889 4.1785338 4.3776538 4.4332852 4.5884103 4.6522427 4.7478763 4.9714650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 624 128 allocate hpanel 0.6 MB dimensions 624 128 allocate spanelus 0.6 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 624 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 624 1 allocate phsc 0.0 MB dimensions 624 Time for alm (hns) : 0.0 Time 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)) : 0.020 4049.51 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6074.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3599.56 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.35000 -0.15000 222 MATRIX SIZE 624 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1597377 -0.4823029 -0.4554876 -0.3834938 -0.0497999 0.6150485 0.7319962 0.8081237 0.8971033 1.0167704 1.0606561 1.0813242 1.1026141 1.1222833 1.1490869 1.2390355 1.3719125 1.5300809 1.5898734 1.7008009 1.8246166 2.0683212 2.2290598 2.3468631 2.4623108 2.5536545 2.7133313 2.9623195 3.0416369 3.1119250 3.3629619 3.3924216 3.5227740 3.5962783 3.7379189 3.9403720 3.9490633 4.0460674 4.1844823 4.4159834 4.4481297 4.6023847 4.6237579 4.8563344 4.9526277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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)) : 0.020 4030.07 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.40000 -0.20000 223 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1600532 -0.4893813 -0.4567472 -0.3751784 -0.0302834 0.5928927 0.7130894 0.7994573 0.9341654 1.0004111 1.0568523 1.0803629 1.1066700 1.1233935 1.1413101 1.2488912 1.3431605 1.5388172 1.5614493 1.7290402 1.8392770 2.1390739 2.1727849 2.3619793 2.4836443 2.5737811 2.7028646 2.9388689 2.9691683 3.1685159 3.3441636 3.4373389 3.4741788 3.5756751 3.7066312 3.9599100 3.9658172 4.0681263 4.2045289 4.3966143 4.4881939 4.5662639 4.6218846 4.9309403 4.9538297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.20000 0.00000 224 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1599253 -0.4938703 -0.4034003 -0.3977766 -0.1118328 0.6964240 0.7515557 0.8126795 0.8230473 1.0466594 1.0661269 1.0855310 1.0930112 1.1208831 1.1831232 1.2271871 1.4564970 1.4980234 1.5871039 1.6312842 1.8304800 1.9144516 2.2683335 2.3242789 2.4857210 2.5313326 2.6451224 2.9148538 3.1329631 3.2710228 3.3280871 3.4595403 3.6753104 3.6998860 3.8340649 3.8979524 3.9200577 4.0574695 4.0827500 4.2873090 4.4138234 4.5020169 4.5763398 4.7567369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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)) : 0.020 3972.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3530.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.25000 -0.05000 225 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1594966 -0.4869627 -0.4245475 -0.3975363 -0.0957507 0.6706960 0.7528731 0.8302857 0.8335077 1.0387417 1.0656903 1.0851827 1.0956829 1.1208551 1.1708820 1.2302242 1.4468337 1.4842182 1.6275517 1.6353684 1.8196390 1.9572518 2.2674094 2.3470548 2.4429107 2.5087145 2.6932866 2.9526403 3.1012925 3.1974825 3.3219590 3.4330337 3.6330411 3.6558717 3.8029557 3.9127475 3.9537634 4.0239885 4.0960187 4.3172205 4.4263823 4.5671551 4.6653128 4.7126655 4.9962669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 2959.28 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.30000 -0.10000 226 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1594314 -0.4775867 -0.4489867 -0.3920450 -0.0739929 0.6428711 0.7468131 0.8253496 0.8618772 1.0285709 1.0637153 1.0836801 1.0987664 1.1211638 1.1591564 1.2332334 1.4079394 1.5059218 1.6193860 1.6664286 1.8140420 2.0199572 2.2493225 2.3566818 2.4346659 2.5167506 2.7165907 3.0045209 3.0492331 3.1276463 3.3311853 3.4080089 3.5751483 3.6230799 3.7781158 3.9219460 3.9558836 4.0274822 4.1274634 4.3762579 4.4302710 4.6077188 4.6577148 4.7703313 4.9768896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 629 1 allocate phsc 0.0 MB dimensions 629 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6221.45 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3318.11 Mflops Seclr4(Backtransform (CPU)) : 0.010 435.21 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.20000 0.00000 227 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1593795 -0.4908969 -0.4097396 -0.3995875 -0.1184671 0.6998536 0.7528354 0.8111730 0.8428192 1.0452700 1.0668515 1.0875090 1.0933398 1.1207236 1.1833909 1.2271562 1.4673538 1.4936068 1.5884539 1.6449893 1.8209219 1.9077250 2.2933023 2.3515863 2.4302159 2.4749300 2.6829572 2.9058646 3.1657653 3.1986223 3.3621976 3.4744500 3.6592813 3.6977919 3.8348900 3.9051401 3.9181946 4.0297566 4.0505898 4.2893587 4.4103899 4.5086351 4.6023978 4.7494234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.60000 0.30000 0.00000 228 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1660587 -0.5097846 -0.3859471 -0.3442493 -0.0065319 0.5874986 0.6436300 0.7335413 0.8830924 1.0507965 1.0525504 1.0847570 1.1068992 1.1240367 1.1564853 1.2459331 1.3580296 1.4413532 1.4451968 1.6369102 1.7894234 2.0802100 2.2836449 2.4441415 2.4741027 2.7992189 2.7994139 2.8994341 3.0338614 3.1247879 3.2680100 3.6015472 3.7033113 3.8105736 3.8296432 3.9574924 4.0638283 4.1379949 4.2475716 4.2567341 4.4649762 4.4654133 4.5921001 4.6119395 4.9113704 4.9900812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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)) : 0.020 3895.75 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7791.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3116.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.65000 0.35000 -0.05000 229 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1641642 -0.5167170 -0.3976417 -0.3514496 -0.0048404 0.5799983 0.6569150 0.7390712 0.9010793 1.0417440 1.0540760 1.0807919 1.1097196 1.1255047 1.1478731 1.2545381 1.3526852 1.4716954 1.4732661 1.6985159 1.8461204 2.0109380 2.2671056 2.4270054 2.5222302 2.7111237 2.7565886 2.8436892 3.0341053 3.1674212 3.2819205 3.5205043 3.6514904 3.7298348 3.7574073 3.9983414 4.0593848 4.0946057 4.2625810 4.3252204 4.4445388 4.4715174 4.6009484 4.6839536 4.9050989 4.9777256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.40000 -0.10000 230 MATRIX SIZE 613 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1626505 -0.5220388 -0.4055807 -0.3588218 -0.0028775 0.5704053 0.6753770 0.7378072 0.9252702 1.0277002 1.0556937 1.0786968 1.1123539 1.1261866 1.1406715 1.2627087 1.3338867 1.4982358 1.5156096 1.7413955 1.8935007 1.9667408 2.2428206 2.3961465 2.6054980 2.6258747 2.7208826 2.7958860 3.0445499 3.2075091 3.3068662 3.4462143 3.5795384 3.6551945 3.7066727 4.0025623 4.0372336 4.0789560 4.2879663 4.3922571 4.4372781 4.4955703 4.6087497 4.7365161 4.9123713 4.9401218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time 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 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3101.44 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.75000 0.45000 -0.15000 231 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1616738 -0.5254236 -0.4099248 -0.3643849 -0.0013575 0.5635481 0.6929978 0.7311686 0.9534017 1.0077888 1.0569446 1.0778688 1.1143152 1.1265165 1.1357194 1.2717803 1.3121152 1.5170688 1.5580737 1.7604465 1.8860488 1.9801533 2.2465877 2.3539370 2.5657014 2.6684700 2.6977045 2.7751775 3.0552700 3.2179414 3.3361657 3.3980028 3.5320111 3.5932334 3.6721839 3.9979613 4.0112042 4.0797302 4.3081892 4.3758375 4.4962889 4.5338400 4.6110356 4.7564372 4.8655252 4.9880085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 613 1 allocate phsc 0.0 MB dimensions 613 Time for alm (hns) : 0.0 Time 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 7678.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5758.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3071.29 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.50000 -0.20000 232 MATRIX SIZE 613 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1613364 -0.5265898 -0.4112614 -0.3664680 -0.0007899 0.5611193 0.7025233 0.7253427 0.9796337 0.9847517 1.0574206 1.0776701 1.1150730 1.1266808 1.1338592 1.2786929 1.2998462 1.5239681 1.5776954 1.7621921 1.8762778 1.9916038 2.2879303 2.2984552 2.5477325 2.6753419 2.6989726 2.7791354 3.0581368 3.2117149 3.3639088 3.3694467 3.5400770 3.5468733 3.6594391 3.9907060 4.0084085 4.0786757 4.3196356 4.3614624 4.5157979 4.5722649 4.5933834 4.7978889 4.8063183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 617 1 allocate phsc 0.0 MB dimensions 617 Time for alm (hns) : 0.0 Time 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 7829.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5872.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3131.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.70000 0.30000 0.00000 233 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1633424 -0.5089621 -0.3974235 -0.3661376 -0.0332432 0.6137595 0.6941126 0.7446082 0.8707226 1.0448342 1.0646164 1.0744016 1.1023583 1.1236301 1.1582170 1.2422251 1.3808252 1.4706028 1.5169300 1.6587248 1.8452481 2.0025425 2.2544997 2.3817512 2.5177078 2.6840998 2.7288003 2.9330107 3.0300407 3.1718013 3.2847397 3.5136354 3.6822450 3.7046731 3.7770893 3.9676884 4.0064230 4.0913060 4.2783930 4.2830337 4.4542097 4.5029242 4.6069542 4.6538433 4.9393962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 616 1 allocate phsc 0.0 MB dimensions 616 Time for alm (hns) : 0.0 Time 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 7791.50 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5843.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3462.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.35000 -0.05000 234 MATRIX SIZE 616 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1619231 -0.5094066 -0.4092620 -0.3752614 -0.0296167 0.5983664 0.7169734 0.7505641 0.8914924 1.0319789 1.0654982 1.0731704 1.1062027 1.1240907 1.1488469 1.2495325 1.3621431 1.4943285 1.5446253 1.7038561 1.8786304 1.9737301 2.2339279 2.3667393 2.5955291 2.6096745 2.6881784 2.8826645 3.0423747 3.2106609 3.2884307 3.4418633 3.6061368 3.6393457 3.7392949 3.9779473 4.0154490 4.0486551 4.2960834 4.3383305 4.4433596 4.5361563 4.6267296 4.7136525 4.9329056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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)) : 0.020 3933.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3496.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 -0.10000 235 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1609420 -0.5086765 -0.4195190 -0.3813587 -0.0241650 0.5847170 0.7350604 0.7510194 0.9182507 1.0140302 1.0648910 1.0741622 1.1097672 1.1241660 1.1407975 1.2572395 1.3359169 1.5268415 1.5629737 1.7296367 1.8653836 2.0043011 2.2313976 2.3519000 2.5393709 2.6588078 2.6643996 2.8489970 3.0613719 3.2153651 3.3000101 3.4001756 3.5289634 3.5924497 3.7176645 3.9672713 3.9842076 4.0567261 4.3093415 4.4062525 4.4273337 4.5575276 4.6230740 4.7988115 4.9461831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 620 1 allocate phsc 0.0 MB dimensions 620 Time for alm (hns) : 0.0 Time 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 7944.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5958.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3177.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.85000 0.45000 -0.15000 236 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1605012 -0.5079217 -0.4270845 -0.3823183 -0.0184714 0.5748136 0.7355582 0.7566214 0.9487456 0.9912729 1.0635038 1.0753320 1.1129640 1.1242940 1.1348443 1.2679010 1.3116903 1.5498892 1.5666085 1.7373110 1.8567503 2.0366234 2.2536177 2.3226437 2.5098068 2.6462370 2.6823351 2.8507877 3.0581426 3.2050701 3.3141346 3.3882403 3.4859008 3.5638248 3.7067385 3.9587533 3.9683519 4.0690444 4.3142507 4.3986030 4.4673477 4.5591394 4.6251611 4.8592104 4.9194026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 618 1 allocate phsc 0.0 MB dimensions 618 Time for alm (hns) : 0.0 Time 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 7867.63 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7867.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3147.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.50000 -0.20000 237 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1606469 -0.5085882 -0.4293819 -0.3782507 -0.0135927 0.5695672 0.7216207 0.7636806 0.9653307 0.9796091 1.0615642 1.0758567 1.1152038 1.1246318 1.1320586 1.2828111 1.2942615 1.5442318 1.5564545 1.7457645 1.8625781 2.0496429 2.2340595 2.3408830 2.5202428 2.6477448 2.6795462 2.8410374 3.0300383 3.2336140 3.3288848 3.3627952 3.4936485 3.5631093 3.7021453 3.9686664 3.9775118 4.0774960 4.3081509 4.3847527 4.4693527 4.5479187 4.6268173 4.8722628 4.9349266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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)) : 0.020 3857.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3429.27 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.12 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.55000 -0.25000 238 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1613642 -0.5111641 -0.4246699 -0.3704991 -0.0099436 0.5692443 0.7019872 0.7636778 0.9399705 1.0065118 1.0591986 1.0761126 1.1150700 1.1250470 1.1340032 1.2776044 1.3077304 1.5175835 1.5342617 1.7521030 1.8799559 2.0221620 2.2221389 2.3755289 2.5683820 2.6401869 2.6852091 2.8120503 3.0145836 3.2473518 3.3258918 3.3683424 3.5509031 3.5871181 3.7049402 3.9876681 4.0137123 4.0800616 4.2974785 4.3529513 4.4578986 4.5132043 4.6342578 4.8513797 4.9552497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 614 1 allocate phsc 0.0 MB dimensions 614 Time for alm (hns) : 0.0 Time 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 7715.85 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5786.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3086.34 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.60000 -0.30000 239 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1625784 -0.5144456 -0.4134942 -0.3608839 -0.0072868 0.5733640 0.6793222 0.7553198 0.9178549 1.0274531 1.0566133 1.0773088 1.1127595 1.1254917 1.1399372 1.2660785 1.3323583 1.4904147 1.5040254 1.7372205 1.8924897 1.9809819 2.2450414 2.4008936 2.5869554 2.6425186 2.7097557 2.8173301 3.0148367 3.2130071 3.2971744 3.4418642 3.6142888 3.6491321 3.7199005 4.0133654 4.0561587 4.0635810 4.2916295 4.3099194 4.4566296 4.4785154 4.6353430 4.7701425 4.9273485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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)) : 0.020 3952.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.80000 0.30000 0.00000 240 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1611842 -0.5007750 -0.4062800 -0.3907547 -0.0575819 0.6304444 0.7537849 0.7574312 0.8614615 1.0369141 1.0686983 1.0745607 1.1002633 1.1224550 1.1593511 1.2396231 1.3961110 1.4851892 1.5840613 1.6645582 1.8603754 1.9677998 2.2316107 2.3387583 2.5651245 2.6128696 2.6450243 2.9759313 3.0131992 3.2233912 3.3300960 3.3948820 3.6352715 3.6440744 3.7684957 3.9522032 3.9781317 4.0485580 4.2592915 4.2977543 4.4427938 4.5774535 4.6417362 4.6645579 4.9656949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.35000 -0.05000 241 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1602954 -0.4948749 -0.4211758 -0.3984684 -0.0489409 0.6112902 0.7584784 0.7772757 0.8845944 1.0217508 1.0680545 1.0761572 1.1041892 1.1222477 1.1495108 1.2463297 1.3676116 1.5030583 1.6031372 1.6958833 1.8452821 2.0072392 2.2222104 2.3447437 2.5028777 2.6152163 2.6723250 2.9428395 3.0433292 3.2215900 3.3094701 3.3539031 3.5548405 3.6027972 3.7587251 3.9354316 3.9985929 4.0295376 4.2666112 4.3383222 4.4388475 4.5849604 4.6664686 4.7654866 4.9584346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 435.24 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.40000 -0.10000 242 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1598472 -0.4884267 -0.4385722 -0.3977968 -0.0382349 0.5944208 0.7553219 0.7888008 0.9135932 1.0026155 1.0668440 1.0772105 1.1081091 1.1221588 1.1409555 1.2540708 1.3383347 1.5234993 1.6063073 1.7108760 1.8380294 2.0584223 2.2187023 2.3457720 2.4664929 2.6034215 2.6958030 2.9339539 3.0643253 3.1810091 3.3006718 3.3614827 3.4799645 3.5747405 3.7612601 3.9316712 3.9614845 4.0576517 4.2664881 4.3947276 4.4319589 4.5645816 4.6803507 4.8742839 4.9499023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 435.24 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.95000 0.45000 -0.15000 243 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1598867 -0.4877758 -0.4473145 -0.3918273 -0.0275161 0.5812394 0.7441153 0.7905487 0.9461750 0.9808822 1.0649088 1.0770337 1.1121599 1.1226132 1.1344742 1.2657824 1.3138539 1.5317533 1.5935524 1.7219447 1.8455110 2.1066188 2.1893117 2.3551179 2.4680154 2.6129857 2.6861853 2.9333109 3.0188781 3.2092026 3.3003405 3.3904772 3.4239643 3.5618901 3.7480865 3.9398179 3.9581622 4.0805849 4.2649476 4.3980474 4.4608301 4.5363038 4.6737555 4.9310577 4.9612178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 615 1 allocate phsc 0.0 MB dimensions 615 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5815.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3446.05 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.50000 -0.20000 244 MATRIX SIZE 615 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1604103 -0.4980585 -0.4402439 -0.3821778 -0.0179826 0.5726997 0.7257727 0.7819486 0.9591164 0.9784814 1.0623194 1.0761371 1.1153197 1.1236657 1.1314271 1.2836807 1.2942822 1.5260579 1.5676983 1.7402900 1.8588575 2.0980405 2.1822544 2.3671633 2.5065106 2.6344734 2.6763360 2.8758360 3.0004047 3.2808360 3.2842592 3.3627039 3.4734306 3.5637486 3.7213503 3.9594984 3.9833137 4.0931304 4.2745955 4.3689407 4.4963332 4.4979344 4.6553548 4.9203001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.30000 0.00000 245 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1597975 -0.4879629 -0.4141781 -0.4118551 -0.0738163 0.6409409 0.7596958 0.8087264 0.8559686 1.0302902 1.0672558 1.0814151 1.0992802 1.1211271 1.1600013 1.2381332 1.4050970 1.4882361 1.6302848 1.6613807 1.8290891 1.9848160 2.2366677 2.3441366 2.4672656 2.5618350 2.6849370 2.9977229 3.0334626 3.2631603 3.2670925 3.3660542 3.6056165 3.6189516 3.7872228 3.9163608 3.9921272 4.0211052 4.1834919 4.3052726 4.4349228 4.6338303 4.6731045 4.6979264 4.9819602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 623 1 allocate phsc 0.0 MB dimensions 623 Time for alm (hns) : 0.0 Time 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 8060.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6045.11 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3224.06 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.35000 -0.05000 246 MATRIX SIZE 623 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1594399 -0.4769229 -0.4383490 -0.4102076 -0.0592146 0.6184187 0.7634545 0.8142327 0.8810652 1.0152828 1.0678333 1.0810670 1.1030692 1.1208384 1.1498541 1.2447864 1.3709001 1.5011167 1.6359443 1.6854420 1.8220483 2.0360816 2.2241959 2.3601067 2.4320609 2.5556555 2.7119313 3.0179869 3.0410784 3.1836999 3.2814126 3.3378088 3.5323321 3.5896984 3.7967137 3.9108869 3.9830437 4.0422243 4.1930476 4.3398021 4.4351352 4.6120522 4.7038988 4.8010329 4.9709532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 626 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 626 1 allocate phsc 0.0 MB dimensions 626 Time for alm (hns) : 0.0 Time 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 8177.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6132.86 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3270.86 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.40000 -0.10000 247 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1594704 -0.4639802 -0.4631755 -0.4029843 -0.0430763 0.5979622 0.7583992 0.8080996 0.9119772 0.9981703 1.0669852 1.0794395 1.1074589 1.1212618 1.1410205 1.2530349 1.3398867 1.5174300 1.6224801 1.7019583 1.8303500 2.0914965 2.1952902 2.3652327 2.4326001 2.5762584 2.7058122 3.0102385 3.0314452 3.1559653 3.3148630 3.3291392 3.4647947 3.5706077 3.7885029 3.9192383 3.9567224 4.0712746 4.2174808 4.3910136 4.4339061 4.5728899 4.6993613 4.9004230 4.9565399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 625 1 allocate phsc 0.0 MB dimensions 625 Time for alm (hns) : 0.0 Time 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 8138.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6103.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3255.21 Mflops Seclr4(Backtransform (CPU)) : 0.010 439.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.30000 0.00000 248 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1593194 -0.4798435 -0.4259889 -0.4137567 -0.0794422 0.6446620 0.7617093 0.8285153 0.8541856 1.0277949 1.0675028 1.0839328 1.0988744 1.1205119 1.1602140 1.2376545 1.4084692 1.4866006 1.6466033 1.6586226 1.8147335 1.9938131 2.2500481 2.3629606 2.4207701 2.5178712 2.7134671 2.9917993 3.0868604 3.1855629 3.2798353 3.3747456 3.5973256 3.6115320 3.8046857 3.9039471 4.0034986 4.0180131 4.1295423 4.3070106 4.4322449 4.6638049 4.6852694 4.7016450 4.9866661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 1.4 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 612 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 612 1 allocate phsc 0.0 MB dimensions 612 Time for alm (hns) : 0.0 Time 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)) : 0.020 3820.35 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3395.87 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.36 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 0.00000 249 MATRIX SIZE 612 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1608018 -0.5012336 -0.4228452 -0.3883288 -0.0285570 0.5871033 0.7413801 0.7660198 0.9106086 1.0133837 1.0684067 1.0720049 1.1101986 1.1233697 1.1403637 1.2606660 1.3346273 1.5052996 1.5759014 1.7242561 1.8627728 2.0227394 2.2106829 2.3593331 2.5362845 2.6533870 2.6581596 2.8818039 3.0377626 3.2476708 3.2860410 3.3688626 3.5361694 3.5888076 3.7359495 3.9541042 4.0139915 4.0615307 4.3093556 4.3281745 4.4539326 4.5344817 4.6551814 4.8345478 4.9443193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 619 1 allocate phsc 0.0 MB dimensions 619 Time for alm (hns) : 0.0 Time 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 7905.89 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5929.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3162.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.85000 0.45000 -0.05000 250 MATRIX SIZE 619 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1600789 -0.4926117 -0.4337755 -0.3983490 -0.0269302 0.5796652 0.7595200 0.7737371 0.9348454 0.9894818 1.0694089 1.0732465 1.1137545 1.1226232 1.1335467 1.2725031 1.3084201 1.5212743 1.5984102 1.7240205 1.8503252 2.0728652 2.1967278 2.3557300 2.4820423 2.6469880 2.6682228 2.9067698 3.0441347 3.2473416 3.2973145 3.3280293 3.4533664 3.5654473 3.7523929 3.9370316 3.9762629 4.0796712 4.3142825 4.3556019 4.4569626 4.5211547 4.6857484 4.9210586 4.9680347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 621 1 allocate phsc 0.0 MB dimensions 621 Time for alm (hns) : 0.0 Time 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 7982.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5987.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3193.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.50000 -0.10000 251 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1598293 -0.4883736 -0.4386310 -0.4020533 -0.0262134 0.5770863 0.7676645 0.7745246 0.9614214 0.9629988 1.0695945 1.0740578 1.1154889 1.1223562 1.1305683 1.2856447 1.2896719 1.5295325 1.6062975 1.7197048 1.8482129 2.0881838 2.2010539 2.3485574 2.4630567 2.6495539 2.6605597 2.9287478 3.0503761 3.2183526 3.3104432 3.3371213 3.4080493 3.5572314 3.7652569 3.9314623 3.9557829 4.0825675 4.3181321 4.3716314 4.4535215 4.5199717 4.6971251 4.9289783 4.9779705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time 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 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 435.24 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.90000 0.40000 0.00000 252 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1596629 -0.4815669 -0.4287221 -0.4176644 -0.0425674 0.5965347 0.7731633 0.7916357 0.9058440 1.0017862 1.0705029 1.0765447 1.1084812 1.1212743 1.1407069 1.2575259 1.3370908 1.5061667 1.6284607 1.7038821 1.8358040 2.0604651 2.1982180 2.3597587 2.4498616 2.6047413 2.6932881 2.9706237 3.0563558 3.2434976 3.2703518 3.2938300 3.4776414 3.5724339 3.7874503 3.9159777 3.9847900 4.0680981 4.2745627 4.3189724 4.4488449 4.5558968 4.7209487 4.8859225 4.9597364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 628 128 allocate hpanel 0.6 MB dimensions 628 128 allocate spanelus 0.6 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 628 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 628 1 allocate phsc 0.0 MB dimensions 628 Time for alm (hns) : 0.0 Time 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 8255.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6191.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3302.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 0.95000 0.45000 -0.05000 253 MATRIX SIZE 628 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1594049 -0.4685279 -0.4452752 -0.4209615 -0.0358518 0.5857332 0.7785846 0.7963073 0.9320159 0.9789147 1.0716743 1.0764205 1.1128421 1.1208249 1.1333962 1.2699764 1.3109127 1.5128543 1.6367680 1.7044540 1.8389845 2.1050407 2.1745957 2.3671192 2.4257475 2.6170946 2.6807756 3.0028959 3.0569515 3.2117527 3.2767547 3.2981336 3.3998422 3.5568796 3.8119111 3.9098576 3.9603927 4.0917685 4.2757188 4.3326784 4.4617165 4.5291996 4.7322168 4.9547413 4.9893367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 622 1 allocate phsc 0.0 MB dimensions 622 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.39 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6016.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3565.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.57 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.50000 -0.10000 254 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1595484 -0.4743011 -0.4464140 -0.4129301 -0.0305097 0.5799406 0.7740928 0.7899840 0.9557029 0.9610241 1.0715245 1.0748220 1.1156090 1.1213099 1.1300248 1.2862155 1.2899336 1.5178214 1.6257598 1.7106975 1.8444217 2.1318734 2.1508062 2.3668680 2.4375372 2.6448376 2.6578094 2.9848651 3.0333117 3.2429657 3.2717418 3.3354747 3.3678136 3.5548515 3.7954129 3.9170231 3.9600208 4.0970906 4.2877144 4.3467824 4.4823691 4.4970623 4.7223776 4.9493365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 629 1 allocate phsc 0.0 MB dimensions 629 Time for alm (hns) : 0.0 Time 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 8295.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6221.45 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3016.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.40000 0.00000 255 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1592708 -0.4653629 -0.4373172 -0.4307250 -0.0473784 0.6000005 0.7756658 0.8111370 0.9042041 0.9972951 1.0705988 1.0795390 1.1077692 1.1203407 1.1408352 1.2565015 1.3386384 1.5026547 1.6479186 1.6948255 1.8281803 2.0717730 2.1989588 2.3710160 2.4133512 2.5780007 2.7059310 3.0335780 3.0632972 3.2016116 3.2426628 3.2919460 3.4621988 3.5666670 3.8213722 3.9028073 3.9748416 4.0811873 4.2221205 4.3220069 4.4466700 4.5743990 4.7378204 4.9049807 4.9661265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 1.5 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.2 MB dimensions 15 629 1 allocate phsc 0.0 MB dimensions 629 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8295.27 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 6221.45 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 3318.11 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.50000 0.00000 256 MATRIX SIZE 629 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1592522 -0.4485151 -0.4485151 -0.4413190 -0.0347626 0.5827146 0.7928135 0.7928135 0.9544615 0.9544615 1.0748789 1.0748789 1.1156619 1.1202754 1.1295007 1.2884821 1.2884821 1.5091634 1.6484234 1.7011698 1.8406802 2.1399899 2.1399899 2.3737364 2.4105674 2.6487623 2.6487623 3.0496261 3.0496261 3.2077579 3.2595363 3.3261028 3.3261028 3.5507154 3.8352995 3.9023710 3.9572133 4.1082501 4.2922623 4.2922623 4.4960420 4.4960420 4.7411508 4.9582332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 256 ===> TOTAL CPU TIME: 0.6 (INIT = 0.3 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.4 + K-POINTS = 0.3) Maximum WALL clock time: 71.5112040042877 Maximum CPU time: 69.4300000000000