CmO2 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 -0.09877 0.09877 0.09877 0.09877 -0.09877 0.09877 0.09877 0.09877 -0.09877 0.00000 5.06220 5.06220 5.06220 0.00000 5.06220 5.06220 5.06220 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -3.0750 E(BOTTOM)= -3.458 E(TOP)= -2.692 LOCAL ORBITAL :E1_0001: E( 1)= -0.7400 E(BOTTOM)= -1.628 E(TOP)= 0.148 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5400 E(BOTTOM)= 0.260 E(TOP)= 0.820 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.611277E+00 0.454371E+00 0.120411E-01 -0.297623E+00 0.355928E-01 6 6 6 1 0.236770E+00 -0.374928E+00 -0.248071E+00 -0.398735E+00 0.808418E-01 4 4 4 2 -0.536244E+00 0.220288E-03 0.116862E+00 0.349458E+00 0.167142E-01 3 3 3 3 -0.155469E+00 0.174284E+00 0.535475E+00 0.605553E+00 0.461676E+00 1 1 1 4 0.845826E+00 0.115561E+01 -0.519657E-01 -0.292562E+00 0.304685E-02 0 0 0 5 0.966906E+00 0.183826E+01 -0.343124E-01 -0.259046E+00 0.991935E-03 0 0 0 6 0.106042E+01 0.253294E+01 -0.262591E-01 -0.239436E+00 0.492717E-03 0 0 0 7 0.114178E+01 0.326179E+01 -0.212486E-01 -0.224816E+00 0.283962E-03 0 0 0 8 0.121554E+01 0.402894E+01 -0.177675E-01 -0.213041E+00 0.178325E-03 0 0 0 9 0.128384E+01 0.483495E+01 -0.151947E-01 -0.203164E+00 0.118731E-03 0 0 0 10 0.134793E+01 0.567926E+01 -0.132138E-01 -0.194668E+00 0.825594E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.153526E+00 0.240736E+00 0.342963E+00 -0.169280E+00 0 5 0 1 -0.426405E-01 -0.711789E+00 0.946638E+00 0.915608E-01 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.10385 -5.27187 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22597 0.00000 0.89971 LO COEFFICIENT: l,A,B,C 1 0.96509 0.92113 0.00000 LO COEFFICIENT: l,A,B,C 1 0.15367 0.00000 0.85330 LO COEFFICIENT: l,A,B,C 2 0.86005 3.94648 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98109 0.28485 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.6170 E(BOTTOM)= -1.160 E(TOP)= -0.074 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.236899E+00 0.289816E+00 0.408447E+00 0.504762E+00 0.198830E+00 1 1 1 1 0.351646E+00 -0.192434E+00 -0.363871E+00 -0.477595E+00 0.177039E+00 0 0 0 2 0.843381E+00 0.677931E+00 -0.740572E-01 -0.341672E+00 0.492842E-02 0 0 0 3 0.993363E+00 0.134967E+01 -0.474482E-01 -0.304006E+00 0.159036E-02 0 0 0 4 0.111188E+01 0.208458E+01 -0.349103E-01 -0.279450E+00 0.726341E-03 0 0 0 5 0.121561E+01 0.289137E+01 -0.273308E-01 -0.260739E+00 0.387924E-03 0 0 0 6 0.130980E+01 0.376775E+01 -0.222295E-01 -0.245594E+00 0.228105E-03 0 0 0 7 0.139698E+01 0.471003E+01 -0.185709E-01 -0.232918E+00 0.143510E-03 0 0 0 8 0.147864E+01 0.571456E+01 -0.158304E-01 -0.222070E+00 0.950153E-04 0 0 0 9 0.155579E+01 0.677806E+01 -0.137099E-01 -0.212631E+00 0.654951E-04 0 0 0 10 0.162913E+01 0.789764E+01 -0.120272E-01 -0.204312E+00 0.466529E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.166173E+00 0.623975E+00 0.898146E+00 0.195850E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96815 0.56152 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42283 0.00000 0.60280 LO COEFFICIENT: l,A,B,C 1 0.92635 0.89522 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 = 36 CPTIME ATPAR = 0.3 R-MT= 2.3100000 2.0500000 FRACTIONAL VOLUME WITHIN MT= 0.1990107 0.1390920 ONE/UNIT CELL VOLUME= 0.385435735E-02 LATTICE CONSTANTS ARE: 10.12440 10.12440 10.12440 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.10097 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06229 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06229 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06229 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06229 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06229 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06229 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06229 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06229 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03519 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03519 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03519 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03519 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03519 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03519 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.00979 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.00979 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.00979 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.00979 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.00979 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.00979 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.00979 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.00979 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.00979 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.00979 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.00979 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.00979 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01005 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01005 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01005 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01005 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01005 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01005 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01005 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01005 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01005 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01005 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01005 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01005 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01005 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01005 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01005 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01005 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01005 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01005 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01005 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01005 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01005 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01005 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01005 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01005 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01442 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01442 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01442 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01442 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01442 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01442 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01442 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01442 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00034 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00034 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00034 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00034 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00034 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00034 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00302 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00302 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00302 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00302 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00302 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00302 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00302 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00302 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00302 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00302 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00302 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00302 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00302 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00302 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00302 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00302 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00302 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00302 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00302 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00302 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00302 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00302 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00302 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00302 K= 0 -2 -4 IND=24 Matrix size 369 allocate HS 1.0 MB allocate Z 4.2 MB allocate spanel 0.4 MB dimensions 369 128 allocate hpanel 0.4 MB dimensions 369 128 allocate spanelus 0.4 MB dimensions 369 128 allocate slen 0.4 MB dimensions 369 128 allocate x2 0.4 MB dimensions 369 128 allocate legendre 4.7 MB dimensions 369 13 128 allocate al,bl (row) 0.1 MB dimensions 369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 369 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 837.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 223.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 224.666 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.8, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 369 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.0218773 -0.7869420 -0.7869420 -0.7869420 -0.6521874 -0.5192564 0.3102380 0.3102380 0.3102380 0.4736661 0.4736661 0.4736661 0.5848972 0.5848972 0.5848972 0.6172471 0.7301483 0.7301483 0.7301483 1.0313814 1.0497476 1.0497476 1.5765130 1.5765130 1.5765130 1.7698766 1.7698766 1.7698766 2.1627966 2.5500688 2.5500688 2.6410299 2.6410299 2.6410299 3.0058806 3.0058806 3.0058806 3.1669062 3.1669062 3.1669062 3.3329959 3.6471213 3.6471213 3.7674818 3.7674818 3.7674818 3.8350640 3.8383787 3.8383787 3.8919571 3.8919571 3.8919571 4.1614499 4.1614499 4.1614499 4.2256342 4.2772414 4.2772414 4.2772414 4.3821730 4.3821730 4.3821730 4.4570481 4.4570481 4.4570481 4.7847362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 384 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 384 128 allocate hpanel 0.4 MB dimensions 384 128 allocate spanelus 0.4 MB dimensions 384 128 allocate slen 0.4 MB dimensions 384 128 allocate x2 0.4 MB dimensions 384 128 allocate legendre 4.9 MB dimensions 384 13 128 allocate al,bl (row) 0.1 MB dimensions 384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 384 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1887.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 808.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 314.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.362 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.0216837 -0.8057536 -0.7877116 -0.7877116 -0.6307445 -0.5222883 0.3144671 0.3144671 0.3210354 0.4710267 0.4739433 0.4739433 0.5849343 0.5850300 0.5850300 0.6195335 0.7172010 0.7227984 0.7227984 1.0537142 1.0587649 1.0587649 1.5528227 1.5682754 1.5682754 1.7380248 1.7851736 1.7851736 2.2148374 2.5223226 2.5223226 2.6212663 2.6212663 2.6548933 2.9362185 2.9919934 2.9919934 3.1726867 3.2286343 3.2286343 3.3546915 3.6199928 3.6199928 3.6935841 3.6935841 3.7601640 3.8215437 3.8215437 3.8480838 3.9058597 3.9138366 3.9138366 3.9984430 4.1613858 4.1613858 4.2310109 4.3117785 4.3117785 4.3297903 4.4408179 4.4629359 4.4629359 4.5428488 4.5428488 4.5804704 4.8302061 5.4507302 5.4507302 5.4890417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1003.938 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 195.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 265.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.0211542 -0.8416970 -0.7897981 -0.7897981 -0.5926019 -0.5246872 0.3261182 0.3261182 0.3492811 0.4649627 0.4744263 0.4744263 0.5849629 0.5849629 0.5850738 0.6268091 0.6869203 0.7067352 0.7067352 1.0793602 1.0793602 1.1070092 1.4995841 1.5474622 1.5474622 1.6736242 1.8289866 1.8289866 2.3200883 2.4440534 2.4440534 2.6034198 2.6034198 2.6821159 2.8093214 2.9388464 2.9388464 3.1900659 3.3408978 3.3408978 3.4131223 3.5632550 3.5632550 3.6020083 3.6020083 3.6726754 3.7542641 3.7900771 3.7900771 3.8387059 3.9426613 3.9426613 4.0919546 4.1786053 4.1786053 4.2200002 4.3974959 4.4732672 4.4732672 4.5556908 4.5556908 4.5802094 4.7728468 4.7728468 4.7781924 4.9271718 5.2475421 5.2475421 5.3058718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 981.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 191.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 264.812 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 389 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.0204299 -0.8762722 -0.7926117 -0.7926117 -0.5786988 -0.5022455 0.3423499 0.3423499 0.3840899 0.4601122 0.4739584 0.4739584 0.5834430 0.5834430 0.5852770 0.6364943 0.6539476 0.6933236 0.6933236 1.0991051 1.0991051 1.1644609 1.4563244 1.5218565 1.5218565 1.6020279 1.8977764 1.8977764 2.3600616 2.3600616 2.4197247 2.5710170 2.5915503 2.5915503 2.8445288 2.8445288 2.8519479 3.2191721 3.3184646 3.3184646 3.4598597 3.5263656 3.5263656 3.5561439 3.6501833 3.6799022 3.6799022 3.7425188 3.7425188 3.7668595 3.9949133 3.9949133 4.1853238 4.2689478 4.2689478 4.3315052 4.4827096 4.6325751 4.6325751 4.6960442 4.6960442 4.7595293 4.8823389 5.0015758 5.0295118 5.0295118 5.0876460 5.0876460 5.1746228 5.4433868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 981.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 182.524 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 389 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.0197047 -0.9032823 -0.7953869 -0.7953869 -0.5865854 -0.4632751 0.3592368 0.3592368 0.4132462 0.4608817 0.4713302 0.4713302 0.5798673 0.5798673 0.5854834 0.6089464 0.6622860 0.6893885 0.6893885 1.1095816 1.1095816 1.2061566 1.4318309 1.4991748 1.4991748 1.5521725 1.9855411 1.9855411 2.2994979 2.2994979 2.4086518 2.5113094 2.5632380 2.5632380 2.7346452 2.7346452 2.9499356 3.2577747 3.2577747 3.2600535 3.3986997 3.4737201 3.4737201 3.5509753 3.6104798 3.6615103 3.6615103 3.7208447 3.9163762 3.9163762 4.0696954 4.0696954 4.1919720 4.3849081 4.3849081 4.4865191 4.5814948 4.7115852 4.7609117 4.7609117 4.8129458 4.8129458 4.9610714 4.9843866 5.0418066 5.0418066 5.1995628 5.1995628 5.2254533 5.3684603 5.4990874 5.4990874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 210.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 281.167 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 398 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.0191731 -0.9202440 -0.7973947 -0.7973947 -0.5951706 -0.4332779 0.3724397 0.3724397 0.4322808 0.4651069 0.4672561 0.4672561 0.5761503 0.5761503 0.5771797 0.5856315 0.6793035 0.6924238 0.6924238 1.1110118 1.1110118 1.2438122 1.3730432 1.4847107 1.4847107 1.5680952 2.0718857 2.0718857 2.2826264 2.2826264 2.2902214 2.4784757 2.4784757 2.5810769 2.6736427 2.6736427 2.9555504 3.2216428 3.2216428 3.3121639 3.4420517 3.4420517 3.4580397 3.4625402 3.6190215 3.6190215 3.6664301 3.6796339 4.0853705 4.0853705 4.1898384 4.1898384 4.2108619 4.4557256 4.4557256 4.4844358 4.5474020 4.6586705 4.8074843 4.8074843 4.8925707 4.8925707 4.9301677 5.0766850 5.0766850 5.1692152 5.2021504 5.2021504 5.2142473 5.2775515 5.2775515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 215.538 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 398 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.0189787 -0.9260139 -0.7981247 -0.7981247 -0.5984651 -0.4222679 0.3775956 0.3775956 0.4404187 0.4651165 0.4651165 0.4664941 0.5635886 0.5746370 0.5746370 0.5856955 0.6864115 0.6947860 0.6947860 1.1101023 1.1101023 1.2899892 1.3108786 1.4799397 1.4799397 1.5880184 2.1083893 2.1083893 2.2428049 2.3156760 2.3156760 2.3940510 2.3940510 2.6152277 2.6617449 2.6617449 2.9295350 3.2098946 3.2098946 3.3599079 3.4025456 3.4319211 3.4319211 3.5739954 3.5987921 3.6035964 3.6035964 3.6960494 4.1269064 4.1269064 4.2214124 4.3089391 4.3089391 4.4225589 4.4406982 4.4406982 4.4962230 4.6878449 4.8586491 4.8586491 4.8919801 4.8919801 4.9628935 5.0675161 5.0675161 5.1103426 5.1103426 5.1694519 5.3036390 5.3274119 5.3274119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 951.110 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1141.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 200.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.277 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0216192 -0.8096019 -0.7888925 -0.7888925 -0.6237628 -0.5237113 0.3167880 0.3167880 0.3230926 0.4621601 0.4777481 0.4777481 0.5830728 0.5860847 0.5860847 0.6203634 0.7020030 0.7268800 0.7268800 1.0540701 1.0588452 1.0694796 1.5584005 1.5584005 1.5598448 1.7397521 1.7839861 1.7839861 2.2322714 2.4856369 2.5536440 2.6216122 2.6216122 2.6269997 2.9408990 2.9779792 2.9779792 3.2181549 3.2181549 3.2362063 3.3595235 3.5906459 3.6444491 3.6572096 3.7394113 3.7394113 3.7443799 3.8197981 3.8197981 3.9024181 3.9046804 4.0071790 4.0397545 4.1143059 4.1143059 4.2923111 4.2923111 4.3168394 4.3250406 4.4188994 4.5004378 4.5004378 4.5831020 4.5831020 4.6095464 4.8410798 5.2363389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 390 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 390 128 allocate hpanel 0.4 MB dimensions 390 128 allocate spanelus 0.4 MB dimensions 390 128 allocate slen 0.4 MB dimensions 390 128 allocate x2 0.4 MB dimensions 390 128 allocate legendre 5.0 MB dimensions 390 13 128 allocate al,bl (row) 0.1 MB dimensions 390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 390 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 847.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 175.760 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 390 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0212016 -0.8368783 -0.7913270 -0.7912636 -0.5903091 -0.5286356 0.3262097 0.3268224 0.3452052 0.4495260 0.4810194 0.4815307 0.5813811 0.5872223 0.5872337 0.6263022 0.6766567 0.7139267 0.7181055 1.0744297 1.0753571 1.1048824 1.5144465 1.5376692 1.5471280 1.7004260 1.8092049 1.8157701 2.3154863 2.4127618 2.5167761 2.5782115 2.6070843 2.6610344 2.8268165 2.9326493 2.9676404 3.2325518 3.2907989 3.3543445 3.3986932 3.5170724 3.5707018 3.6069479 3.6459070 3.6802961 3.7141700 3.7662727 3.8615736 3.8765431 3.9262004 3.9782028 4.0427854 4.1440153 4.1800212 4.2741980 4.3612265 4.3922001 4.4449171 4.4965852 4.6059562 4.6274706 4.6938779 4.7514421 4.8219836 4.9174654 5.0365622 5.4723569 5.4973566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2069.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 887.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 183.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 270.508 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0205424 -0.8686965 -0.7955682 -0.7943345 -0.5665949 -0.5171602 0.3412655 0.3419585 0.3780425 0.4369638 0.4836413 0.4842088 0.5795213 0.5872012 0.5877790 0.6371767 0.6531427 0.6903748 0.7054231 1.0943686 1.0948794 1.1586055 1.4646306 1.5133677 1.5241185 1.6435602 1.8579916 1.8808430 2.3340110 2.3626964 2.4779697 2.5337162 2.6032617 2.6445119 2.7715410 2.8501983 2.9444981 3.2426614 3.2601103 3.3833647 3.4509811 3.4932176 3.5217279 3.5752498 3.6256690 3.6343838 3.7095826 3.7417941 3.7856723 3.8505126 3.9437042 3.9529651 4.2025701 4.2362213 4.2493351 4.3573262 4.3954387 4.5254285 4.5930238 4.6313352 4.7202764 4.8021583 4.8760218 4.9027480 4.9474865 4.9765240 5.0670284 5.3004672 5.3235472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1050.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 195.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 140.584 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0198176 -0.8957532 -0.8011133 -0.7970979 -0.5711988 -0.4792356 0.3584641 0.3587437 0.4077634 0.4296688 0.4820013 0.4886939 0.5770187 0.5841075 0.5875022 0.6223979 0.6580641 0.6755644 0.6974951 1.1029803 1.1091804 1.2076493 1.4328851 1.4922739 1.5052840 1.5860086 1.9285339 1.9722499 2.2764769 2.3055986 2.4303951 2.5197066 2.5621955 2.6052907 2.7347001 2.7891864 2.9712329 3.1903620 3.2395265 3.3181562 3.4153856 3.4270882 3.4469570 3.6038219 3.6165423 3.6884527 3.7532678 3.7651161 3.8092180 3.9040402 4.0014612 4.0108952 4.2323036 4.3311263 4.3907176 4.4410812 4.5232543 4.6445425 4.6553618 4.7847622 4.7880285 4.8304244 4.9561712 5.0114297 5.0898115 5.0902630 5.1539074 5.2150172 5.2886138 5.3730402 5.4830328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1074.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 199.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 285.422 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 401 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0192214 -0.9144050 -0.8063591 -0.7988971 -0.5792096 -0.4454196 0.3727382 0.3735955 0.4199774 0.4359406 0.4757620 0.4948074 0.5747039 0.5779664 0.5870303 0.5914944 0.6746195 0.6799811 0.6947331 1.1033082 1.1146037 1.2450746 1.3929913 1.4790848 1.4928650 1.5714266 2.0131023 2.0728428 2.2531779 2.2547737 2.3130574 2.4368369 2.5654851 2.6093108 2.6434250 2.7576423 2.9994961 3.1623596 3.2093601 3.2739657 3.3889929 3.4202740 3.4247733 3.6141838 3.6221306 3.6677759 3.6817180 3.7505368 3.9997938 4.0664559 4.0833257 4.1207064 4.2588317 4.3755497 4.4385500 4.5113739 4.5822007 4.6590682 4.7377895 4.7477732 4.9069887 4.9201986 4.9716513 5.0691876 5.0853568 5.0950606 5.2275684 5.2330547 5.2651488 5.3102713 5.4576260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1082.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 196.863 Mflops Seclr4(Backtransform (CPU)) : 0.010 286.847 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0189143 -0.9230320 -0.8098309 -0.7992784 -0.5833243 -0.4281253 0.3795063 0.3826766 0.4248808 0.4427650 0.4676499 0.5008271 0.5660347 0.5742691 0.5777299 0.5868329 0.6847139 0.6901024 0.6911234 1.1004745 1.1165860 1.2834405 1.3401635 1.4750980 1.4783802 1.5932357 2.0877698 2.1126771 2.2297077 2.2834915 2.2965906 2.3320263 2.4319585 2.6510332 2.6511853 2.7444943 2.9627903 3.1556618 3.1868432 3.2353438 3.3937192 3.4375364 3.5433914 3.5760197 3.5764298 3.6568586 3.6745892 3.7433049 4.0606338 4.1154186 4.1634429 4.2738166 4.2777823 4.3484241 4.4735266 4.5090018 4.5519546 4.7055995 4.7562392 4.7683184 4.9332907 4.9439666 5.0328335 5.0368656 5.0565555 5.1314602 5.1420908 5.2540507 5.2607587 5.2894018 5.3171540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1082.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 192.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 286.847 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0189792 -0.9210381 -0.8105659 -0.7981502 -0.5820068 -0.4320075 0.3769838 0.3818795 0.4278626 0.4413925 0.4628241 0.5017638 0.5692598 0.5762913 0.5781451 0.5870398 0.6832162 0.6868984 0.6917224 1.0974457 1.1195800 1.2710742 1.3575561 1.4774536 1.4803099 1.5866685 2.0568768 2.1171457 2.2255281 2.2856017 2.3027231 2.3824145 2.4138585 2.6590298 2.6805888 2.7136955 2.9765831 3.1712352 3.1894351 3.2085102 3.4323151 3.4533675 3.4942238 3.5478611 3.5650405 3.6853993 3.6992624 3.7449067 4.0227720 4.0940897 4.1523799 4.2517088 4.3149449 4.3484866 4.4574244 4.5154012 4.5566989 4.6779445 4.6968991 4.7962262 4.9478015 4.9845624 5.0018977 5.0233044 5.0759247 5.1195936 5.1219303 5.2351723 5.2890881 5.2991186 5.3495095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2038.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1019.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 198.904 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0193984 -0.9086044 -0.8083463 -0.7957949 -0.5756349 -0.4560837 0.3667673 0.3704208 0.4218173 0.4379506 0.4630761 0.4987810 0.5754726 0.5798376 0.5879826 0.6010000 0.6716081 0.6749720 0.6945717 1.0961573 1.1204434 1.2337012 1.4091686 1.4894056 1.4950878 1.5668569 1.9664371 2.0610920 2.2344099 2.2940162 2.3667575 2.4638227 2.5117931 2.6609441 2.6759965 2.7413423 3.0000877 3.2009928 3.2158923 3.2164465 3.4073881 3.4351781 3.5013006 3.5316161 3.5873503 3.6991856 3.7406775 3.7576791 3.9361983 3.9527117 4.0461009 4.1507171 4.2600937 4.3889628 4.3945536 4.5302065 4.5783705 4.6484759 4.6812932 4.7714921 4.8666634 4.9057604 4.9118410 5.0244369 5.1010889 5.1440404 5.1731003 5.2528545 5.2646193 5.3754285 5.4897896 5.4926142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1034.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 188.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0200592 -0.8867463 -0.8037043 -0.7928172 -0.5670632 -0.4935957 0.3520751 0.3527762 0.3994306 0.4416305 0.4655695 0.4947725 0.5793742 0.5822687 0.5894185 0.6331673 0.6529015 0.6746304 0.6998492 1.0937554 1.1130073 1.1928301 1.4413680 1.4964380 1.5179073 1.6014026 1.8816418 1.9637785 2.2712008 2.3569556 2.4913042 2.5099662 2.5133882 2.6582434 2.7244175 2.8392073 2.9318392 3.2188113 3.2528643 3.2941628 3.4336407 3.4552486 3.5164180 3.5930867 3.6465014 3.6522044 3.7114318 3.7666351 3.8252528 3.8268487 3.9165491 4.0701044 4.2142681 4.2918651 4.3115054 4.4558344 4.5180251 4.5689687 4.6872765 4.7334034 4.7880042 4.8637010 4.8685747 4.9857892 5.0092738 5.0184429 5.1737432 5.1872016 5.2558843 5.4275183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1034.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 236.568 Mflops Seclr4(Backtransform (CPU)) : 0.010 266.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0207838 -0.8577618 -0.7977292 -0.7900015 -0.5703372 -0.5252391 0.3346456 0.3362550 0.3669404 0.4512681 0.4681699 0.4891459 0.5824926 0.5833229 0.5891720 0.6331179 0.6678749 0.6867040 0.7121262 1.0832317 1.0958057 1.1390215 1.4794221 1.5129319 1.5431102 1.6628053 1.8204314 1.8777741 2.3203496 2.4306529 2.4485368 2.5341619 2.6322611 2.6745718 2.7393313 2.9082779 2.9323387 3.2333899 3.2930673 3.3785719 3.4422603 3.4752786 3.5470669 3.6053276 3.6224190 3.6925475 3.7081435 3.7174400 3.7890160 3.8518443 3.8603709 4.0147839 4.1400798 4.2271985 4.2325663 4.2994385 4.4025277 4.4505005 4.5829721 4.5924628 4.6472444 4.7685959 4.7989022 4.9210397 4.9356170 4.9507313 5.0446765 5.1149827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 387 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 387 128 allocate hpanel 0.4 MB dimensions 387 128 allocate spanelus 0.4 MB dimensions 387 128 allocate slen 0.4 MB dimensions 387 128 allocate x2 0.4 MB dimensions 387 128 allocate legendre 4.9 MB dimensions 387 13 128 allocate al,bl (row) 0.1 MB dimensions 387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 387 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1932.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 966.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 188.490 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 387 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0213781 -0.8268421 -0.7917395 -0.7881216 -0.6039035 -0.5263413 0.3208065 0.3226033 0.3368663 0.4626629 0.4707945 0.4818778 0.5840802 0.5840897 0.5872498 0.6236329 0.6957620 0.7062835 0.7237296 1.0664670 1.0742868 1.0864559 1.5291307 1.5389360 1.5624096 1.7111469 1.7906149 1.8165775 2.2795434 2.4534496 2.5248178 2.5621578 2.6412414 2.6604001 2.8465991 2.9540882 2.9834040 3.2185473 3.2468176 3.3301086 3.3859299 3.5468609 3.5833691 3.6176495 3.6726799 3.7437394 3.7677670 3.7814232 3.8595923 3.8636568 3.8781923 3.9641260 4.0037018 4.1897430 4.2103405 4.2523456 4.2535559 4.3766848 4.4369716 4.4863807 4.5618229 4.5629825 4.6372873 4.6670322 4.7514758 4.8898881 5.2332943 5.2663241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 951.110 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1141.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 237.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.277 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0209134 -0.8504388 -0.7941550 -0.7941550 -0.5665521 -0.5354151 0.3357763 0.3357763 0.3576340 0.4265239 0.4886134 0.4886134 0.5783265 0.5895990 0.5895990 0.6313249 0.6531536 0.7167015 0.7167015 1.0762272 1.0845903 1.1324008 1.5111978 1.5184008 1.5184008 1.7092430 1.8144606 1.8144606 2.3506483 2.3693462 2.5328881 2.5848433 2.5848433 2.5979790 2.8569480 2.9060944 2.9060944 3.3398107 3.3398107 3.3559265 3.4000152 3.4667133 3.5353001 3.5353001 3.5607461 3.6492687 3.6761171 3.8865195 3.8894710 3.8898703 3.8898703 4.0497803 4.0497803 4.0584034 4.1663165 4.3767345 4.3767345 4.4632360 4.5150891 4.5176617 4.6269308 4.6269308 4.8185567 4.8949949 4.8949949 4.9121699 4.9556264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 390 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 390 128 allocate hpanel 0.4 MB dimensions 390 128 allocate spanelus 0.4 MB dimensions 390 128 allocate slen 0.4 MB dimensions 390 128 allocate x2 0.4 MB dimensions 390 128 allocate legendre 5.0 MB dimensions 390 13 128 allocate al,bl (row) 0.1 MB dimensions 390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 390 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 988.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 188.314 Mflops Seclr4(Backtransform (CPU)) : 0.010 258.570 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 390 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0203664 -0.8730716 -0.7995337 -0.7974907 -0.5443031 -0.5294064 0.3500001 0.3504182 0.3841487 0.4039775 0.4938713 0.4950354 0.5756694 0.5910391 0.5913388 0.6347526 0.6427181 0.7002936 0.7068593 1.0826033 1.1037360 1.1786109 1.4634392 1.4963193 1.5026823 1.6930112 1.8418379 1.8522512 2.2780182 2.3773330 2.5003010 2.5448147 2.5760444 2.6485616 2.7807274 2.8484969 2.9376128 3.2489177 3.3050441 3.4022812 3.4090191 3.4806243 3.4881543 3.5333508 3.5878352 3.6040353 3.7338196 3.7461856 3.8311156 3.9436775 3.9472809 4.0374934 4.1114800 4.1980869 4.2077464 4.4259200 4.4410157 4.4700613 4.6082695 4.6422140 4.6866475 4.7389604 4.8587001 4.9896422 4.9928691 5.0607838 5.1229787 5.4842236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1241.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 212.305 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0197066 -0.8942112 -0.8096950 -0.8004337 -0.5491163 -0.4922143 0.3648252 0.3674855 0.3877191 0.4142603 0.4944992 0.5026791 0.5734219 0.5885959 0.5915654 0.6250020 0.6589535 0.6742505 0.6966729 1.0851660 1.1209577 1.2296797 1.4184688 1.4774187 1.4927851 1.6547472 1.8913080 1.9285643 2.2218845 2.3038544 2.3972892 2.5817982 2.5824379 2.6118427 2.7600175 2.8178270 3.0067787 3.1008123 3.2212255 3.3446857 3.3644063 3.4790595 3.4991796 3.5623462 3.6123643 3.6371884 3.7404158 3.7849891 3.9028330 3.9795567 3.9883917 4.0086103 4.2155162 4.2836040 4.3047195 4.3848821 4.5261146 4.5793804 4.5911325 4.7688073 4.8004741 4.9331386 4.9526776 5.0524395 5.1051887 5.1772619 5.1953603 5.3604685 5.4036293 5.4559348 5.4697550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1082.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 206.237 Mflops Seclr4(Backtransform (CPU)) : 0.020 143.424 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0191108 -0.9092264 -0.8220502 -0.8022208 -0.5519151 -0.4602320 0.3683574 0.3838167 0.3905396 0.4366696 0.4880068 0.5126600 0.5722518 0.5814838 0.5906369 0.6108372 0.6536230 0.6850833 0.6892354 1.0837262 1.1303529 1.2671737 1.3841283 1.4657546 1.4981144 1.6187151 1.9613611 2.0260726 2.1972904 2.2232631 2.2921718 2.4753320 2.6017074 2.6418034 2.6422704 2.8797186 3.0203481 3.1063000 3.1360611 3.2608778 3.3363489 3.4116127 3.4912372 3.6229784 3.6378384 3.6550817 3.7604192 3.9113507 3.9236668 4.0085188 4.0549158 4.1157981 4.2351890 4.2711528 4.4341419 4.4696812 4.5072719 4.6441442 4.6999416 4.7718813 4.8826380 4.9845369 5.0030554 5.0505180 5.1736198 5.2079621 5.2795942 5.2899299 5.3389475 5.3989762 5.4215788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 949.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 221.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 287.044 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0187389 -0.9164245 -0.8326456 -0.8024038 -0.5518632 -0.4414508 0.3699973 0.3963830 0.3981536 0.4482994 0.4754136 0.5239984 0.5713729 0.5731039 0.5898585 0.5900185 0.6606889 0.6811070 0.7009024 1.0815537 1.1345646 1.2867198 1.3629346 1.4623317 1.4940831 1.6151712 2.0422867 2.0840454 2.1917693 2.2130869 2.2158168 2.3680443 2.5035625 2.6332089 2.6693511 2.9050747 3.0010844 3.0708579 3.1178403 3.2009028 3.3331085 3.4911778 3.5217713 3.5898163 3.6561544 3.6789361 3.7999829 3.8606181 3.9650691 4.0306598 4.1100916 4.2131426 4.2558598 4.3023608 4.4604536 4.5424672 4.6011757 4.6286172 4.6669143 4.8428585 4.9084715 4.9381482 5.0561808 5.0689626 5.0779260 5.1834250 5.2225559 5.2236224 5.3144689 5.3368612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 203.175 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0186911 -0.9156374 -0.8381409 -0.8009404 -0.5489939 -0.4408932 0.3757339 0.3993198 0.4007702 0.4494718 0.4625735 0.5287919 0.5672182 0.5758451 0.5849097 0.5907191 0.6695977 0.6717108 0.7031232 1.0774363 1.1375775 1.2896214 1.3635778 1.4672130 1.4894617 1.6152684 2.0168676 2.1148169 2.1763706 2.2553885 2.2720895 2.3584977 2.3643517 2.6721645 2.6784381 2.8842151 3.0338183 3.0369094 3.1085769 3.1723093 3.3537802 3.5421289 3.5600013 3.5629864 3.6433687 3.6753221 3.8207445 3.8600754 3.9221772 4.0506853 4.1115665 4.2046289 4.2622405 4.3844467 4.4694917 4.5289687 4.5952356 4.5956604 4.6885263 4.8394190 4.9368577 4.9408411 5.0097743 5.0100160 5.1081540 5.1249454 5.2523647 5.2717155 5.3067970 5.3080336 5.4533728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 212.848 Mflops Seclr4(Backtransform (CPU)) : 0.010 288.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0189806 -0.9077048 -0.8364909 -0.7982012 -0.5436906 -0.4592145 0.3754626 0.3917010 0.4024957 0.4408253 0.4570713 0.5230752 0.5715479 0.5788785 0.5931559 0.6005983 0.6582830 0.6781043 0.6923823 1.0743744 1.1377000 1.2756298 1.3799677 1.4810886 1.4985533 1.6052998 1.9243729 2.1405779 2.1706909 2.2751130 2.3201478 2.3520644 2.4551656 2.6604298 2.7425469 2.8241831 3.0313074 3.0756788 3.1541770 3.1749588 3.3815859 3.4406974 3.5539696 3.5814932 3.6344326 3.6892508 3.8018342 3.8884671 3.8956026 3.9741435 4.0860462 4.2068858 4.2076310 4.4447038 4.4636715 4.4980389 4.5236245 4.5355533 4.7118204 4.7874138 4.7884363 4.9527313 4.9645618 5.0596193 5.1263621 5.2576887 5.2592001 5.2922136 5.3024899 5.3821842 5.4723570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1034.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 212.305 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0195291 -0.8941059 -0.8273613 -0.7948863 -0.5368924 -0.4922895 0.3648690 0.3723211 0.4141251 0.4225201 0.4586823 0.5146244 0.5750544 0.5808620 0.5952127 0.6264206 0.6555881 0.6653143 0.6929377 1.0781385 1.1306008 1.2405163 1.4059532 1.4941145 1.5025850 1.6279450 1.8465045 2.0543644 2.1948267 2.3232604 2.4153452 2.4229280 2.5500416 2.6376960 2.7694701 2.8238977 3.0086960 3.0742257 3.2062397 3.2348410 3.4015878 3.4767687 3.5422110 3.5940042 3.6650644 3.6774214 3.7198108 3.7469441 3.8646392 3.9284629 4.0239896 4.1476385 4.1830357 4.3548768 4.4243395 4.4639011 4.4941164 4.5663185 4.7187399 4.7630829 4.7862639 4.8333404 4.8913744 5.0253624 5.0844678 5.1691693 5.2155166 5.2825097 5.3620711 5.4094209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1074.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 220.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 277.382 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0201891 -0.8766566 -0.8127616 -0.7918764 -0.5339656 -0.5287580 0.3506679 0.3512324 0.3939451 0.4326839 0.4628820 0.5034225 0.5790796 0.5820505 0.5933312 0.6461358 0.6480558 0.6666514 0.7048898 1.0840673 1.1153453 1.1883424 1.4442612 1.4897512 1.5259538 1.6582131 1.8107458 1.9552165 2.2487186 2.4110010 2.4574360 2.4917446 2.6068147 2.6455523 2.7140256 2.8942287 2.9245724 3.1727694 3.2536552 3.3416063 3.4202852 3.4845775 3.5846133 3.5883513 3.6219073 3.6635420 3.6866451 3.7098711 3.8167518 3.8609777 3.9039193 4.0930483 4.1625729 4.3152771 4.3572232 4.3638786 4.3648498 4.5622147 4.6814002 4.6947863 4.8213852 4.8320117 4.8380027 4.9195577 4.9578680 5.0592041 5.1259012 5.1781686 5.3579461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 381 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 381 128 allocate hpanel 0.4 MB dimensions 381 128 allocate spanelus 0.4 MB dimensions 381 128 allocate slen 0.4 MB dimensions 381 128 allocate x2 0.4 MB dimensions 381 128 allocate legendre 4.8 MB dimensions 381 13 128 allocate al,bl (row) 0.1 MB dimensions 381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 381 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1843.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 921.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 230.443 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 381 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0199489 -0.8882317 -0.8011975 -0.8011975 -0.5504274 -0.5046715 0.3650237 0.3650237 0.3715208 0.4023157 0.5028525 0.5028525 0.5723577 0.5944458 0.5944458 0.6182153 0.6544291 0.6989907 0.6989907 1.0695153 1.1224528 1.2229825 1.4362453 1.4766778 1.4766778 1.7287844 1.8466050 1.8466050 2.2081656 2.3197771 2.5589332 2.5589332 2.5742936 2.6059780 2.8192193 2.8192193 2.9099741 3.2636134 3.2636134 3.3343500 3.3642810 3.3980939 3.5473654 3.5746946 3.5803667 3.5803667 3.7784128 3.8235614 3.8760757 3.9695309 3.9695309 4.0329350 4.0329350 4.2112517 4.3055028 4.3471303 4.5059178 4.5059178 4.6552784 4.7540606 4.7540606 4.7774342 4.8290924 5.0529665 5.1747903 5.2038670 5.2038670 5.4677042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1992.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1195.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 204.364 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 391 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0194014 -0.9038613 -0.8091511 -0.8044563 -0.5529873 -0.4763197 0.3452462 0.3824374 0.3831407 0.4254090 0.5073731 0.5109396 0.5698642 0.5930936 0.5955122 0.6117406 0.6725011 0.6803954 0.6877613 1.0605806 1.1420104 1.2765966 1.3893046 1.4598872 1.4680708 1.7280807 1.8726281 1.8865078 2.1500010 2.2261460 2.4613679 2.5603717 2.6045998 2.6769586 2.7639831 2.8174114 2.9815866 3.1162281 3.1614436 3.3005690 3.3672784 3.3997349 3.5356413 3.5586774 3.6214070 3.6687883 3.7458442 3.8590112 3.9370557 4.0158093 4.0473703 4.0674983 4.1038902 4.1435549 4.3320471 4.3516603 4.6023845 4.6037275 4.6856961 4.7798505 4.8508499 4.8577853 5.0005588 5.0874915 5.2019262 5.2581102 5.2717905 5.3824267 5.4010142 5.4678255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1050.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 215.538 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0188706 -0.9136354 -0.8253745 -0.8064235 -0.5460001 -0.4550062 0.3303485 0.3995239 0.3996340 0.4447174 0.5032903 0.5217709 0.5693045 0.5851796 0.5944739 0.6162123 0.6472352 0.6776521 0.6983145 1.0577211 1.1546850 1.3073709 1.3532792 1.4494906 1.4887806 1.6987629 1.9217028 1.9523873 2.1202236 2.1459042 2.3527686 2.5372931 2.5790423 2.6806764 2.6838752 2.9248435 2.9924528 3.0628214 3.1250922 3.2745034 3.2837374 3.4842620 3.4867998 3.5274028 3.6180761 3.7304223 3.7579763 3.8828822 4.0283899 4.0303402 4.1262151 4.1344255 4.1883721 4.1941104 4.3449189 4.3901661 4.5740214 4.6813870 4.6993276 4.8365461 4.8381238 5.0050836 5.0225682 5.1462978 5.2061023 5.2129013 5.2925234 5.3389703 5.3881859 5.4872373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 218.803 Mflops Seclr4(Backtransform (CPU)) : 0.010 280.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0184988 -0.9151698 -0.8450849 -0.8066082 -0.5336834 -0.4448988 0.3293147 0.4081143 0.4143129 0.4559713 0.4887612 0.5350906 0.5714422 0.5761143 0.5936300 0.6099270 0.6333613 0.6674270 0.7180478 1.0596959 1.1598937 1.2957821 1.3497569 1.4461626 1.5281095 1.6693284 1.9785754 1.9921059 2.1254344 2.1255987 2.2643699 2.4271285 2.5722621 2.6221126 2.6822816 2.9096483 2.9774623 3.0759646 3.2040273 3.2291864 3.2724439 3.4283121 3.5513268 3.5747923 3.6732261 3.7073144 3.7769656 3.8313524 4.0325107 4.0575497 4.1771023 4.1973981 4.2573418 4.2877958 4.3550775 4.4553102 4.5688284 4.6408414 4.6746885 4.8898063 4.9153352 4.9715456 4.9752974 5.0995977 5.1520906 5.1929080 5.3128304 5.3713653 5.4061747 5.4994805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1074.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1612.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 573.166 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 401 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0183861 -0.9086929 -0.8619898 -0.8049675 -0.5201780 -0.4491855 0.3411137 0.4057475 0.4240861 0.4588169 0.4677015 0.5440009 0.5692302 0.5750137 0.5951670 0.5973993 0.6438538 0.6550716 0.7240785 1.0604835 1.1605839 1.2897345 1.3513907 1.4500020 1.5515065 1.6527888 1.9318496 2.0749718 2.1526957 2.1651489 2.2300675 2.3720695 2.4505948 2.6643416 2.6779433 2.9123913 2.9165496 3.1491805 3.1573497 3.1985966 3.2878862 3.5167928 3.5929760 3.6228815 3.6439232 3.6899669 3.8001108 3.8615637 3.9778481 4.0458935 4.1300664 4.1509840 4.3076976 4.3187736 4.4473678 4.4633585 4.6073858 4.6720433 4.7012711 4.8108904 4.8278818 4.9437524 5.0526596 5.0674047 5.0676172 5.2310823 5.2661290 5.3513991 5.4181774 5.4333786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1338.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 234.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 292.584 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0185631 -0.8994246 -0.8677473 -0.8019139 -0.5080181 -0.4684180 0.3607790 0.3960904 0.4204016 0.4524974 0.4537092 0.5393625 0.5698156 0.5779197 0.5988866 0.6039931 0.6440062 0.6555747 0.7136152 1.0590193 1.1566684 1.2976199 1.3528587 1.4621384 1.5437039 1.6498028 1.8685057 2.1432432 2.1589383 2.2210770 2.2698004 2.3330758 2.4089573 2.6519438 2.7550054 2.8798932 2.9069768 3.1458018 3.1695020 3.2104086 3.2972549 3.4556926 3.5536615 3.6393793 3.6450444 3.7676030 3.7860661 3.9640072 3.9674846 3.9723240 4.0803336 4.1258277 4.2962734 4.3206751 4.3773975 4.5360156 4.5999827 4.6370157 4.7093959 4.7439219 4.7636922 4.9260008 5.0012949 5.1218309 5.2183784 5.2522889 5.3067148 5.3077570 5.3631482 5.4477096 5.4824207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 235.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 284.216 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 403 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0189814 -0.8967562 -0.8529072 -0.7982267 -0.5036510 -0.4945231 0.3742909 0.3938602 0.3975791 0.4406329 0.4533036 0.5291701 0.5716069 0.5796553 0.5998289 0.6177582 0.6430516 0.6684429 0.6940847 1.0637960 1.1464057 1.2851645 1.3701899 1.4815058 1.5140739 1.6518434 1.8302675 2.1520942 2.1586807 2.2555259 2.3358305 2.3400878 2.4862300 2.6428746 2.8077138 2.8665464 2.9315209 3.1154296 3.1646316 3.1907339 3.3241327 3.4942784 3.5159506 3.6595284 3.6732800 3.7153438 3.7226435 3.8103940 3.9457806 4.0181838 4.0811093 4.1562767 4.2413866 4.3494597 4.3666295 4.5331401 4.5750691 4.6057972 4.6136542 4.7034438 4.7609670 4.9378945 4.9538699 5.1145224 5.2147266 5.2187143 5.2698719 5.3464062 5.3754962 5.4228689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1902.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1141.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 253.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.394 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0189836 -0.9170766 -0.8080784 -0.8080784 -0.5644749 -0.4492074 0.3139968 0.3999436 0.3999436 0.4415071 0.5179104 0.5179104 0.5668109 0.5969224 0.5969224 0.5993089 0.6754767 0.6754767 0.6938917 1.0381086 1.1647141 1.3438243 1.3479705 1.4447987 1.4447987 1.7800732 1.8731401 1.8731401 2.0858871 2.1183987 2.5559883 2.5559883 2.5639977 2.7412007 2.7412007 2.7841421 3.0488631 3.0800088 3.0800088 3.2311554 3.3038753 3.3849481 3.5166797 3.5213311 3.7214549 3.7933367 3.7933367 3.9462946 3.9462946 3.9574894 3.9591796 4.0427496 4.1616092 4.1616092 4.3139464 4.5474346 4.6622264 4.6622264 4.7991646 4.7991646 4.8088757 4.8541332 4.9461152 5.2028902 5.2028902 5.2676775 5.2914964 5.3919183 5.3983359 5.3983359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1082.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 234.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 282.807 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0185653 -0.9255273 -0.8173208 -0.8103640 -0.5626644 -0.4302013 0.2946393 0.4160144 0.4166972 0.4555323 0.5202590 0.5275262 0.5659968 0.5879418 0.5947339 0.6025326 0.6559213 0.6645376 0.7183793 1.0282983 1.1806323 1.3056520 1.3807613 1.4353616 1.4717700 1.7769038 1.8952379 1.8964205 2.0384243 2.0481836 2.4647251 2.5697366 2.5810296 2.6969722 2.7050642 2.9013806 2.9978532 2.9979163 3.1422749 3.2214449 3.3229639 3.3392644 3.5033928 3.5120043 3.6375822 3.7958117 3.8851096 3.8925997 3.9856260 4.0007831 4.0279907 4.1773536 4.2151316 4.2366466 4.3464686 4.5439029 4.6374999 4.7228617 4.7445395 4.7927601 4.8560797 4.9577153 4.9972732 5.1047120 5.1334409 5.2808850 5.3315871 5.4033342 5.4121775 5.4158573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1050.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1260.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 227.188 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0182585 -0.9254455 -0.8370388 -0.8107416 -0.5467624 -0.4250274 0.2911875 0.4243154 0.4305573 0.4638623 0.5081053 0.5411375 0.5696928 0.5789607 0.5929555 0.6081680 0.6301237 0.6550859 0.7386134 1.0330988 1.1862939 1.2762469 1.3675478 1.4319819 1.5546937 1.7449443 1.8687431 1.9461332 2.0440001 2.0524767 2.3621310 2.4951209 2.6004295 2.6339660 2.6815047 2.9020321 2.9215871 3.1424079 3.2011813 3.2498961 3.2569014 3.4155568 3.4953172 3.5180053 3.5760424 3.6882060 3.8450616 3.9461397 4.0445009 4.0921771 4.1553010 4.2428097 4.2567776 4.3074347 4.3420331 4.4968546 4.5494742 4.6231495 4.7552708 4.8594950 4.9087673 4.9719423 5.0683220 5.0687163 5.0762882 5.2247570 5.3044829 5.3722545 5.4131624 5.4903571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1082.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1624.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 234.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 278.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0181458 -0.9156511 -0.8606636 -0.8091213 -0.5239518 -0.4352317 0.3040329 0.4208748 0.4406611 0.4660531 0.4835594 0.5519876 0.5716313 0.5741848 0.5958323 0.6116888 0.6174509 0.6452201 0.7451057 1.0434640 1.1831980 1.2716343 1.3499421 1.4346773 1.6213225 1.7050043 1.8270572 2.0214501 2.0701659 2.1063445 2.2781842 2.4155627 2.5386512 2.6437371 2.6632026 2.8548748 2.9208901 3.1763023 3.1950542 3.2512445 3.3860042 3.4342137 3.5558589 3.5590243 3.5935364 3.6548012 3.7356488 3.9823741 3.9846756 4.1240207 4.1563587 4.2035246 4.3109693 4.3569354 4.3654669 4.4863317 4.5976502 4.6219043 4.7316284 4.8001014 4.8447549 4.9588837 4.9988737 5.0028160 5.1572373 5.2672993 5.3601503 5.4530906 5.4543288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1328.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 590.490 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 405 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0182572 -0.8971556 -0.8813888 -0.8059057 -0.5028495 -0.4577339 0.3296082 0.4088823 0.4469741 0.4532075 0.4625863 0.5492705 0.5700821 0.5766454 0.6004600 0.6070616 0.6320180 0.6388552 0.7349049 1.0509245 1.1728825 1.2893628 1.3399034 1.4449682 1.6082345 1.6820906 1.8242039 2.1155309 2.1164936 2.1367538 2.2428553 2.3918630 2.4328735 2.6332911 2.7414722 2.8087928 2.9218491 3.1424720 3.2226129 3.2742315 3.3246906 3.4849258 3.5136834 3.6075361 3.6634264 3.7071988 3.7975547 3.9450012 3.9878526 3.9946753 4.0695025 4.2245711 4.2879592 4.3339456 4.4320984 4.4659494 4.6267096 4.6459143 4.7342212 4.7556092 4.8324539 4.8814530 4.9262048 5.1163986 5.2582220 5.2890279 5.3590077 5.3814106 5.4365054 5.4810267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2280.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1140.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 268.306 Mflops Seclr4(Backtransform (CPU)) : 0.010 296.924 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 409 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0182769 -0.9349247 -0.8130188 -0.8130188 -0.5742286 -0.4097518 0.2713770 0.4312234 0.4312234 0.4649346 0.5350583 0.5350583 0.5629320 0.5883985 0.5883985 0.5903472 0.6552597 0.6552597 0.7407408 1.0077089 1.1997428 1.2694600 1.4266234 1.4266234 1.4933197 1.8004033 1.8902292 1.8902292 1.9364531 2.0015569 2.5631483 2.5743401 2.5743401 2.6872254 2.6872254 2.9415817 2.9415817 2.9743232 3.1010426 3.2449338 3.2627755 3.3669722 3.4728007 3.4879922 3.6593022 3.7416120 3.9109055 3.9109055 4.0282969 4.0282969 4.0828297 4.2465789 4.2501515 4.3122463 4.3122463 4.6736757 4.6736757 4.7422258 4.7598152 4.8260747 4.8260747 4.9202630 4.9552714 5.0382462 5.0382462 5.3471912 5.3546421 5.3546421 5.4257424 5.4296429 5.4649593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1066.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 230.631 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0180824 -0.9366208 -0.8219586 -0.8137241 -0.5681307 -0.4035859 0.2649737 0.4385778 0.4409208 0.4699461 0.5319233 0.5471912 0.5679113 0.5774923 0.5822027 0.5915118 0.6436670 0.6495171 0.7566121 1.0071365 1.2063125 1.2472902 1.4049091 1.4235133 1.5932383 1.7574562 1.8282555 1.9104990 1.9727463 1.9893742 2.4866038 2.5580093 2.5938636 2.6587261 2.6764797 2.8939753 2.9085063 3.1110396 3.1288443 3.2674479 3.2881766 3.3226026 3.4777105 3.4850067 3.5386127 3.7229236 3.9742948 3.9925157 3.9960592 4.0943391 4.1077653 4.2664402 4.2927130 4.3550583 4.3940611 4.5343284 4.5647109 4.7446357 4.7608658 4.8684888 4.8865406 4.9639649 4.9936570 5.0319928 5.0602601 5.2206260 5.2430607 5.3167138 5.3969454 5.4489227 5.4755205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2117.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1058.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 222.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 399 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0180344 -0.9293717 -0.8413092 -0.8123083 -0.5473437 -0.4136617 0.2766767 0.4341963 0.4447261 0.4700551 0.5092485 0.5563987 0.5712775 0.5734114 0.5878947 0.5976552 0.6280308 0.6448679 0.7581615 1.0234305 1.1999005 1.2487791 1.3747028 1.4257071 1.6705569 1.7291486 1.7648050 1.9597303 2.0111124 2.0432728 2.3752902 2.4798963 2.6097277 2.6274779 2.6511176 2.8595160 2.9258651 3.1549153 3.2384296 3.2855316 3.3104332 3.3887530 3.4320118 3.5126829 3.5214665 3.7052019 3.8214000 4.0512030 4.1016758 4.1106336 4.1425570 4.2098427 4.2267588 4.3619778 4.4147121 4.5148988 4.6045348 4.6967609 4.7121589 4.8213271 4.9094261 4.9123854 4.9482028 5.0386901 5.1842840 5.2222726 5.2871133 5.3104169 5.4132162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 4.8 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2434.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1217.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 278.227 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 418 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -3.0180180 -0.9409502 -0.8148077 -0.8148077 -0.5776971 -0.3952509 0.2556415 0.4443500 0.4443500 0.4722214 0.5518596 0.5518596 0.5615045 0.5719217 0.5719217 0.5876215 0.6487459 0.6487459 0.7639789 0.9957639 1.2137529 1.2356987 1.4209994 1.4209994 1.6514662 1.6786113 1.8960701 1.8960701 1.8980257 1.9709601 2.5641605 2.5900583 2.5900583 2.6671271 2.6671271 2.8858031 2.8858031 3.0838160 3.1027741 3.2485766 3.2681741 3.3599267 3.4546540 3.4770792 3.5199564 3.7909624 3.9066453 3.9066453 4.1459790 4.1459790 4.1501531 4.1511117 4.3383579 4.4591153 4.4591153 4.4879799 4.4879799 4.6717581 4.9081083 4.9317403 4.9409801 4.9409801 4.9475173 4.9475173 5.0438786 5.1768203 5.2909954 5.3106093 5.3106093 5.4070513 5.4240505 5.4240505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1003.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1505.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 223.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 392 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0207194 -0.8589604 -0.7993610 -0.7921410 -0.5578654 -0.5333836 0.3382231 0.3394615 0.3687483 0.4312973 0.4798948 0.4927276 0.5789797 0.5868424 0.5905582 0.6347355 0.6541167 0.6970453 0.7138306 1.0835227 1.0937906 1.1460473 1.4831800 1.5046584 1.5327993 1.6850544 1.8108216 1.8652877 2.3176421 2.4016780 2.4977295 2.5146747 2.6325927 2.6606382 2.7402327 2.8977005 2.9491887 3.2670799 3.2808954 3.3899200 3.4288072 3.4717333 3.5243384 3.6062688 3.6094485 3.6633997 3.6693949 3.7739634 3.7845394 3.8142627 3.9715333 4.0303042 4.1435472 4.1779245 4.1878110 4.3576870 4.4133684 4.4169951 4.5631433 4.6074274 4.6762234 4.7509302 4.8005835 4.9051874 4.9441982 4.9637327 4.9993455 5.2964772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1066.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 237.037 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 400 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0200598 -0.8826008 -0.8097046 -0.7947359 -0.5462046 -0.5112956 0.3545934 0.3558824 0.3987075 0.4150501 0.4779321 0.5022444 0.5764553 0.5852367 0.5926385 0.6363176 0.6500306 0.6749423 0.7019174 1.0885520 1.1129342 1.1989254 1.4383733 1.4894477 1.5118844 1.6505715 1.8415443 1.9430182 2.2514734 2.3710394 2.4437604 2.5013674 2.6037948 2.6679802 2.7060716 2.8648099 2.9510490 3.1770779 3.2230234 3.3357619 3.4407146 3.4982488 3.5350654 3.5528746 3.6139442 3.6617922 3.7089138 3.7560989 3.7841162 3.8803261 3.9619406 4.0671378 4.2210228 4.2577381 4.3066565 4.4071942 4.4588885 4.5398776 4.6343663 4.6702169 4.8182590 4.8658512 4.9183431 4.9360769 5.0272214 5.0876955 5.1804606 5.2450337 5.3241330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1050.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 221.210 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 398 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0193994 -0.9020624 -0.8196504 -0.7978162 -0.5527567 -0.4731362 0.3688495 0.3746688 0.4021317 0.4271105 0.4745075 0.5101439 0.5738859 0.5820597 0.5916928 0.6162572 0.6593126 0.6727704 0.6928978 1.0868842 1.1249024 1.2454215 1.4033789 1.4832698 1.4988451 1.6072738 1.9089025 2.0384838 2.2084412 2.2917994 2.3506711 2.4846258 2.5260513 2.6498203 2.7252706 2.8215799 3.0266042 3.1016695 3.1664131 3.2558927 3.4286319 3.4485734 3.4648693 3.5381177 3.6509691 3.7132802 3.7751598 3.8363496 3.8607699 3.8962148 4.0404893 4.1212390 4.2586850 4.3577700 4.3940314 4.4440741 4.5043439 4.6242800 4.6952081 4.7614591 4.7871864 4.9397087 4.9795308 5.0650087 5.1166856 5.1333054 5.2249133 5.2881619 5.3348723 5.3773735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 229.652 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0189155 -0.9145722 -0.8267641 -0.8001795 -0.5577483 -0.4455320 0.3793763 0.3862473 0.4014292 0.4429194 0.4693444 0.5177367 0.5713903 0.5768457 0.5888798 0.5919077 0.6648805 0.6847020 0.6928781 1.0857170 1.1286945 1.2760598 1.3739696 1.4715805 1.4912477 1.5995559 1.9978291 2.1156236 2.1865917 2.2553042 2.2684534 2.3890777 2.4697792 2.6075151 2.7410822 2.8232244 3.0335467 3.0772584 3.1232057 3.2145785 3.4081804 3.4464074 3.4830317 3.5522934 3.6467762 3.7170889 3.8058032 3.8183494 3.9308509 4.0178491 4.1237859 4.1820573 4.2775278 4.3610034 4.4554571 4.4994387 4.5294100 4.6850254 4.7025194 4.7607594 4.8940299 4.9410678 5.0052286 5.0725442 5.1215930 5.1781024 5.2038457 5.2412788 5.3024913 5.3578446 5.4859743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 313.996 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0187382 -0.9188647 -0.8293380 -0.8010547 -0.5595390 -0.4354925 0.3834960 0.3879110 0.4050916 0.4478642 0.4664571 0.5225914 0.5659961 0.5747996 0.5816731 0.5892908 0.6742338 0.6783798 0.6997489 1.0863134 1.1288391 1.2903650 1.3567344 1.4681194 1.4810837 1.6101548 2.0814730 2.0867401 2.1989108 2.2062819 2.3301342 2.3322855 2.3849042 2.5985670 2.7392481 2.8529708 2.9994680 3.0824177 3.0911319 3.2010609 3.3880100 3.4699083 3.5490084 3.5859550 3.6545416 3.6568466 3.7897724 3.8258299 3.9581412 4.0807195 4.0880600 4.2206390 4.3169963 4.3739331 4.4677074 4.5155752 4.5427333 4.6951058 4.6975700 4.8285463 4.9098814 4.9561707 4.9811569 5.0709249 5.0834311 5.1545419 5.2120189 5.2210708 5.2773020 5.3158642 5.3824019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2038.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1223.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 239.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0198192 -0.8902292 -0.8094197 -0.7995448 -0.5426860 -0.5039332 0.3636292 0.3671884 0.3805810 0.4084829 0.4945889 0.5068154 0.5728959 0.5897480 0.5951234 0.6224894 0.6576894 0.6838502 0.6966947 1.0778815 1.1220929 1.2276675 1.4224629 1.4792821 1.4861859 1.6970126 1.8402223 1.9093217 2.2109471 2.3224095 2.4499107 2.5076580 2.6345995 2.6620531 2.7508572 2.8362901 2.9574920 3.1722429 3.1787293 3.3470005 3.4517829 3.4601614 3.5097939 3.5662141 3.6107328 3.6225047 3.6797038 3.7760206 3.8804248 3.9159433 4.0450720 4.1076182 4.1541257 4.2392629 4.2622674 4.3516330 4.4424588 4.6175233 4.6321112 4.6895657 4.8135704 4.8568179 4.9849141 4.9880231 5.0897893 5.2198617 5.2514699 5.3346391 5.4177030 5.4745490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1260.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 247.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 277.207 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 398 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0192238 -0.9036990 -0.8243115 -0.8024236 -0.5388677 -0.4771508 0.3579182 0.3825023 0.3878063 0.4321885 0.4920124 0.5172708 0.5709767 0.5855885 0.5958187 0.6188217 0.6569251 0.6781240 0.6870690 1.0732837 1.1362173 1.2749645 1.3798961 1.4681811 1.4877702 1.6778504 1.8725690 1.9845458 2.1662365 2.2433320 2.3554742 2.5051765 2.5643383 2.6403751 2.7829644 2.8819839 3.0089163 3.0606306 3.1093643 3.2733315 3.4010738 3.4667788 3.5215108 3.5373100 3.6380536 3.6858782 3.7216268 3.8280632 3.8881947 4.0395492 4.0814476 4.1704858 4.1915825 4.2415204 4.3206202 4.4110872 4.5136596 4.5676791 4.6785151 4.7905359 4.8904438 5.0067910 5.0209808 5.0506349 5.1521372 5.2247367 5.2637400 5.3248871 5.3633712 5.4673782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1090.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1636.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 242.410 Mflops Seclr4(Backtransform (CPU)) : 0.010 284.216 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0187401 -0.9108431 -0.8403094 -0.8045494 -0.5336450 -0.4564368 0.3515885 0.3913259 0.4066008 0.4484507 0.4838676 0.5279002 0.5706811 0.5793646 0.5933448 0.6103359 0.6420062 0.6745361 0.7034866 1.0718323 1.1435157 1.2952075 1.3564478 1.4572053 1.5111534 1.6503146 1.9415661 2.0439133 2.1422290 2.2051369 2.2614711 2.4488920 2.5143510 2.5849114 2.7597570 2.9379935 2.9885055 3.0452159 3.1311794 3.2405340 3.3592653 3.4278678 3.4777026 3.5963136 3.6801533 3.7372069 3.7499666 3.8967065 3.9144350 4.0428982 4.1282965 4.1652558 4.2587706 4.2967338 4.3756094 4.4907164 4.5636259 4.5665039 4.7199127 4.7649799 4.9339291 4.9684821 5.0199461 5.1257028 5.1729990 5.2408342 5.2626601 5.2972046 5.3697086 5.4142595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1328.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 246.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 287.044 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0184980 -0.9115757 -0.8523501 -0.8049067 -0.5283600 -0.4478424 0.3550610 0.3930937 0.4189463 0.4552498 0.4717414 0.5379422 0.5690756 0.5748160 0.5906029 0.5963269 0.6499216 0.6645516 0.7158230 1.0722930 1.1463702 1.2918639 1.3547225 1.4544025 1.5250376 1.6401403 2.0189500 2.0284301 2.1439587 2.1912777 2.2642902 2.3694935 2.4474143 2.5715039 2.7464499 2.9436231 2.9712557 3.0773937 3.0890483 3.2287368 3.3436155 3.4782660 3.5259273 3.6354870 3.6692915 3.7346312 3.7848351 3.8962481 3.9176918 4.0219664 4.0967669 4.2192799 4.2678255 4.3159412 4.4211659 4.5563743 4.5994390 4.6246222 4.7072621 4.8142844 4.8992301 4.9344571 5.0288093 5.0591438 5.1159025 5.1644919 5.2473790 5.2996096 5.3660309 5.4057721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1107.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 253.067 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0185626 -0.9079279 -0.8554803 -0.8033728 -0.5236874 -0.4547606 0.3650263 0.3878693 0.4175791 0.4533693 0.4641641 0.5369295 0.5691829 0.5769252 0.5924183 0.5982354 0.6505357 0.6630844 0.7123073 1.0701098 1.1463608 1.2937364 1.3565873 1.4597202 1.5259661 1.6365993 1.9442934 2.1015740 2.1532213 2.1982972 2.3121332 2.3565557 2.3916866 2.5884125 2.7696192 2.9244669 2.9652534 3.0516106 3.1275638 3.2247330 3.3526316 3.4922915 3.4945035 3.6266048 3.6791306 3.7455215 3.7859548 3.8897624 3.9378210 4.0249612 4.0895063 4.1884129 4.2574386 4.3312856 4.3917177 4.5446615 4.6291206 4.6651846 4.6836659 4.7170507 4.9014645 4.9687621 5.0165119 5.0347460 5.1505243 5.1728259 5.2380203 5.3234287 5.3830486 5.4201508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 251.197 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0189168 -0.9022715 -0.8469543 -0.8004495 -0.5206608 -0.4756576 0.3779502 0.3789867 0.4002564 0.4427408 0.4662763 0.5281153 0.5710598 0.5801787 0.5973118 0.6136010 0.6451886 0.6714342 0.6958536 1.0700096 1.1415390 1.2880807 1.3666016 1.4735224 1.5113142 1.6463045 1.8683120 2.1018066 2.1713108 2.2625331 2.2815437 2.3986218 2.4802935 2.6037249 2.8374725 2.8809480 2.9478324 3.0837030 3.1217811 3.2261252 3.3693281 3.4513083 3.5290056 3.5924306 3.6818528 3.7301411 3.7412916 3.8464404 3.8884435 4.0553912 4.0785235 4.2057408 4.2353119 4.3197037 4.3914989 4.4508011 4.5655745 4.5852906 4.6663925 4.7435517 4.8749979 4.9162401 4.9679595 5.1156013 5.2112790 5.2526584 5.2801319 5.3167166 5.3470563 5.3795336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0194648 -0.8942182 -0.8294793 -0.7971264 -0.5242264 -0.5009573 0.3678802 0.3768955 0.3942753 0.4232908 0.4719459 0.5169328 0.5734176 0.5827573 0.5971450 0.6261262 0.6563061 0.6669540 0.6904770 1.0777704 1.1300199 1.2504110 1.3976842 1.4917441 1.4934074 1.6602890 1.8291946 2.0293627 2.1905953 2.3426113 2.3430487 2.4500184 2.5759642 2.6234572 2.7870098 2.9110415 2.9354037 3.0851437 3.1428621 3.2661424 3.4006601 3.5504245 3.5545459 3.5786557 3.6307967 3.6485478 3.7284198 3.7549543 3.7791386 4.0290188 4.0621892 4.1569561 4.2090390 4.3156140 4.3159576 4.4553899 4.5013361 4.5477024 4.6261987 4.8208959 4.8239128 4.8783140 4.9598232 5.0424213 5.0960617 5.1627197 5.2177275 5.3327747 5.3674161 5.4172520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2117.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1270.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 264.672 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0189186 -0.9146732 -0.8191057 -0.8072722 -0.5516533 -0.4540362 0.3222212 0.3975281 0.4023711 0.4432934 0.5087656 0.5214563 0.5680513 0.5885616 0.5974143 0.6088378 0.6630478 0.6726674 0.6967750 1.0494866 1.1588458 1.3254493 1.3451954 1.4496054 1.4713025 1.7417194 1.8700404 1.9322571 2.1012894 2.1398527 2.4297017 2.5215777 2.5972620 2.6605643 2.7736740 2.8791820 2.9871031 3.0612745 3.1091740 3.2808740 3.3353281 3.3809100 3.4850176 3.5777602 3.6201313 3.7554590 3.7796908 3.8993304 3.9545930 4.0174206 4.0566943 4.1085087 4.1501274 4.2409387 4.3732258 4.4227521 4.5481952 4.6598860 4.6979802 4.8109790 4.9398181 4.9475272 5.0244733 5.1264135 5.1784930 5.2310669 5.3008872 5.3461380 5.4455552 5.4501261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1624.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 270.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 286.847 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0184998 -0.9182821 -0.8372124 -0.8094018 -0.5386096 -0.4423565 0.3121898 0.4068506 0.4217362 0.4563881 0.5020473 0.5330472 0.5687840 0.5822283 0.5951695 0.6133654 0.6362157 0.6617243 0.7203417 1.0495191 1.1671660 1.3056255 1.3452066 1.4416358 1.5201516 1.7257011 1.9016372 1.9525629 2.0726103 2.1222046 2.3400589 2.5070883 2.5417748 2.6058617 2.7327568 2.9147230 2.9899107 3.0926384 3.1742384 3.2308908 3.2948560 3.4450079 3.4574705 3.5483353 3.6197527 3.7749638 3.7903344 3.8586798 3.9816673 4.0734595 4.1329099 4.1867168 4.2592816 4.3471921 4.3731907 4.4186987 4.5379272 4.5725712 4.6951338 4.8653183 4.9588030 4.9846108 5.0382987 5.1513448 5.1675367 5.2254063 5.2896761 5.3816541 5.3924289 5.4285321 5.4963426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 627.993 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0182577 -0.9131331 -0.8586402 -0.8095441 -0.5198879 -0.4438371 0.3166042 0.4072282 0.4368375 0.4626351 0.4853892 0.5453820 0.5709732 0.5757866 0.5935935 0.6111595 0.6244086 0.6518592 0.7353222 1.0560400 1.1686113 1.2855517 1.3416679 1.4395261 1.5808352 1.6944753 1.9116180 1.9723353 2.0846177 2.1655389 2.2592976 2.4232491 2.5278830 2.5676628 2.6900005 2.8780602 2.9934841 3.1184599 3.2098989 3.2740634 3.3287529 3.4359550 3.5165461 3.5653141 3.6471603 3.7182446 3.7507670 3.8705605 3.9753740 4.1106431 4.1537450 4.2206491 4.2646882 4.3247822 4.4474722 4.4680641 4.5390287 4.6115431 4.7483736 4.8168252 4.9026839 4.9512485 5.0112426 5.0574179 5.1336959 5.2333220 5.3538850 5.3761825 5.4630330 5.4836828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 274.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0182572 -0.8999540 -0.8772243 -0.8075940 -0.5010501 -0.4592237 0.3328025 0.3994073 0.4447777 0.4616250 0.4643490 0.5485257 0.5697896 0.5764711 0.5961939 0.6050789 0.6345294 0.6424012 0.7342897 1.0598991 1.1647871 1.2910425 1.3348534 1.4444045 1.6008953 1.6753911 1.8687299 2.0465272 2.1268336 2.1686459 2.2601629 2.3942854 2.4285197 2.5785333 2.7106031 2.8571132 2.9885652 3.0797378 3.2713583 3.2810777 3.3095397 3.4791086 3.5338940 3.5855915 3.6785160 3.6956575 3.7972740 3.8582535 3.9463085 4.0787032 4.1308091 4.1886994 4.2542136 4.3024614 4.4489598 4.5267325 4.5896532 4.6741800 4.7165131 4.7686998 4.8542219 4.9137746 5.0162165 5.0866106 5.1336499 5.2544319 5.2826562 5.3576431 5.4218086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2280.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1368.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 276.436 Mflops Seclr4(Backtransform (CPU)) : 0.010 296.924 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0184986 -0.8960899 -0.8732488 -0.8041886 -0.4869023 -0.4852448 0.3550003 0.3888226 0.4277395 0.4556011 0.4598601 0.5405441 0.5698811 0.5786630 0.6004683 0.6090670 0.6372525 0.6509880 0.7181167 1.0617796 1.1554862 1.3049443 1.3387147 1.4568017 1.5571990 1.6752202 1.8461516 2.0988474 2.1603729 2.1936034 2.3035249 2.3402063 2.4282182 2.5821063 2.7914928 2.8663622 2.9594831 3.0648895 3.2514510 3.2520679 3.3057129 3.4478749 3.5204621 3.5677015 3.7126881 3.7212807 3.8550533 3.8690612 3.9595405 3.9820664 4.1518448 4.1970122 4.2253748 4.2711258 4.4143018 4.4920537 4.5732906 4.6139304 4.7098308 4.8264309 4.8410569 4.8830293 4.9885643 5.1512797 5.2373999 5.2603205 5.2675262 5.3610530 5.3665197 5.4071112 5.4897920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1251.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 269.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 397 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0182589 -0.9299340 -0.8259780 -0.8129486 -0.5580228 -0.4181228 0.2813298 0.4246302 0.4341758 0.4644635 0.5207602 0.5379576 0.5671420 0.5834677 0.5890954 0.6012040 0.6432493 0.6532343 0.7402655 1.0229322 1.1918203 1.2728621 1.3843913 1.4299131 1.5369592 1.7839657 1.8657026 1.8916086 2.0116814 2.0365205 2.4365472 2.5444112 2.5715104 2.6434174 2.6956483 2.8813358 3.0040318 3.0588171 3.1817535 3.2387852 3.2977246 3.3235588 3.4551107 3.5369689 3.6309206 3.6886709 3.8972433 3.9515718 3.9988696 4.0850840 4.1126695 4.2062066 4.2401542 4.3515592 4.3684599 4.5402044 4.6016185 4.6441250 4.7090697 4.8731692 4.9055037 4.9640105 5.0209863 5.1107550 5.1189830 5.2120478 5.2611978 5.3626464 5.3834240 5.4605980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2117.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1270.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 264.672 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 399 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0180817 -0.9255874 -0.8446843 -0.8134384 -0.5392972 -0.4213474 0.2847161 0.4235066 0.4467319 0.4683423 0.5066738 0.5510945 0.5710050 0.5766041 0.5858710 0.6059167 0.6250270 0.6459362 0.7529038 1.0337400 1.1912004 1.2584017 1.3617821 1.4288755 1.6270027 1.7604436 1.8015266 1.9240909 2.0266955 2.0906635 2.3474975 2.4895367 2.5766340 2.5925967 2.6387619 2.8449977 3.0332884 3.1693997 3.2072662 3.2689403 3.2973158 3.4015722 3.4357271 3.5549162 3.5720339 3.6664509 3.8331710 3.9306162 4.0388239 4.1138693 4.1892847 4.2552541 4.2668694 4.3097615 4.4384149 4.4926949 4.5778172 4.6323856 4.7789167 4.8066291 4.8558471 4.9630528 5.0213930 5.0789985 5.1210161 5.2238472 5.2641273 5.3456720 5.4262176 5.4935155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1358.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 301.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0180812 -0.9126809 -0.8664285 -0.8113588 -0.5152418 -0.4387966 0.3035616 0.4131663 0.4528748 0.4673956 0.4823522 0.5555408 0.5706393 0.5752260 0.5916643 0.6121835 0.6165737 0.6401088 0.7502928 1.0488961 1.1811453 1.2692590 1.3393514 1.4332826 1.6623774 1.7146088 1.7992090 1.9831476 2.0671549 2.1510054 2.2652900 2.4260122 2.5180431 2.5876948 2.6406984 2.8324660 3.0236978 3.1169604 3.2309418 3.3235415 3.3849475 3.4569336 3.5326842 3.5621499 3.5894935 3.6444715 3.7077205 3.8891320 4.0702800 4.1119032 4.1344415 4.1856632 4.2754107 4.4013288 4.4318434 4.5174843 4.5656405 4.6949233 4.7023922 4.7885102 4.7910953 4.9563031 4.9985424 5.0413365 5.1863698 5.2038464 5.3333253 5.4098725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1066.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 258.586 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 400 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0180174 -0.9351002 -0.8284497 -0.8150219 -0.5603155 -0.4048826 0.2662087 0.4359533 0.4476475 0.4711661 0.5266426 0.5543573 0.5716514 0.5726976 0.5776802 0.5940005 0.6366863 0.6468397 0.7616145 1.0126160 1.2057032 1.2415702 1.3907609 1.4239456 1.6767784 1.6968239 1.8136943 1.8993381 1.9915652 2.0170607 2.4464740 2.5553099 2.5715552 2.6371582 2.6457595 2.8458703 2.9921379 3.1460245 3.1836682 3.2733840 3.2832637 3.3027842 3.4424337 3.5095925 3.5224458 3.7406545 3.9346053 3.9448891 4.0300980 4.1084738 4.1804022 4.2635546 4.3018602 4.3436644 4.4396003 4.4735405 4.5442019 4.7519734 4.8193533 4.8456307 4.8572810 4.9009014 5.0402264 5.0448957 5.1340804 5.1371263 5.2193004 5.2958583 5.3940341 5.4752571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1338.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 270.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 292.584 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0187408 -0.9075513 -0.8447592 -0.8054132 -0.5212989 -0.4672586 0.3437017 0.3897139 0.4108873 0.4484382 0.4856563 0.5302924 0.5695980 0.5821715 0.5988032 0.6147856 0.6421126 0.6646744 0.7049503 1.0668394 1.1468415 1.3112540 1.3404733 1.4574705 1.5135583 1.6968754 1.8609282 2.0278112 2.1303706 2.2102173 2.3004814 2.4516337 2.5148790 2.5718416 2.8074096 2.9441973 2.9920983 3.0418520 3.1194989 3.2272281 3.4056424 3.4447150 3.4967964 3.5640881 3.6175256 3.7633014 3.7643480 3.8489197 3.9098396 4.0427934 4.1231632 4.1967243 4.2987516 4.3023633 4.3753672 4.4442500 4.5002101 4.5291292 4.6184654 4.9163479 4.9241884 4.9610210 5.0043668 5.1646506 5.2322952 5.2608971 5.2732924 5.2739850 5.3980256 5.4087928 5.4314038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 283.610 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0183868 -0.9053705 -0.8641668 -0.8082534 -0.5054791 -0.4622251 0.3375974 0.3913413 0.4330693 0.4587124 0.4771894 0.5412176 0.5697382 0.5786848 0.5955194 0.6098418 0.6324134 0.6525682 0.7253969 1.0682439 1.1528074 1.3040743 1.3297477 1.4474274 1.5638887 1.6864619 1.8960597 2.0116043 2.1189626 2.2185541 2.2534840 2.4330046 2.4371254 2.5378160 2.7286922 2.9521774 2.9547895 3.1022788 3.1828938 3.2902984 3.3919065 3.4188484 3.4603692 3.5650599 3.6840638 3.7639777 3.7988238 3.8171980 3.9465446 4.0916909 4.1325122 4.1531502 4.2755841 4.2992624 4.4623463 4.4868220 4.5622044 4.5873903 4.6707263 4.8630389 4.8964905 4.9457236 5.0618628 5.1176584 5.1522948 5.1913063 5.2892467 5.3220884 5.4098769 5.4671638 5.4903058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0182571 -0.9020047 -0.8737125 -0.8093753 -0.4991169 -0.4608482 0.3366403 0.3906698 0.4445668 0.4617087 0.4712857 0.5475711 0.5695036 0.5761737 0.5920467 0.6045297 0.6354506 0.6461640 0.7336927 1.0707004 1.1548011 1.2930302 1.3295068 1.4438650 1.5943025 1.6714681 1.9508802 1.9635048 2.1442918 2.1594815 2.2902637 2.3962584 2.4218984 2.5297304 2.6946266 2.9390310 2.9393878 3.1427940 3.1976969 3.2971396 3.3898383 3.4200390 3.4933390 3.6408274 3.6676504 3.7312195 3.7904439 3.7914948 3.9319804 4.0526711 4.1825498 4.2052768 4.2508174 4.2532261 4.4872469 4.5439718 4.6014580 4.6451895 4.7074721 4.8293519 4.8766660 4.9216876 4.9948251 5.0867735 5.1618009 5.1648266 5.3010398 5.3244269 5.3466841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1612.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 296.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 285.422 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 401 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0182107 -0.9154618 -0.8552065 -0.8126254 -0.5199640 -0.4418283 0.3069468 0.4058201 0.4433055 0.4640629 0.4949844 0.5446052 0.5696611 0.5802922 0.5905732 0.6124340 0.6250594 0.6466684 0.7401661 1.0551852 1.1700736 1.2844204 1.3364335 1.4362632 1.5904743 1.7391009 1.8885387 1.9070668 2.0669124 2.1702353 2.2845285 2.4925998 2.4976362 2.5385134 2.6606270 2.8849813 3.0423213 3.1738024 3.2363070 3.2554558 3.3266262 3.3974757 3.4626067 3.5881614 3.6014451 3.6996803 3.7948761 3.8408932 4.0425318 4.0984979 4.1095650 4.1519849 4.3494326 4.3855207 4.4366756 4.5065541 4.5421115 4.5669102 4.6233838 4.8865175 4.9377037 4.9684901 5.0326403 5.0949309 5.1780491 5.2078221 5.3313813 5.3591241 5.4072488 5.4242573 5.4747029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2247.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1348.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 299.641 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.0180811 -0.9047785 -0.8751651 -0.8137148 -0.4972093 -0.4538286 0.3133304 0.3981131 0.4595567 0.4668107 0.4814214 0.5545834 0.5705752 0.5768145 0.5864334 0.6086632 0.6239321 0.6381163 0.7491123 1.0661735 1.1668952 1.2809973 1.3173910 1.4346864 1.6577255 1.7162411 1.8665631 1.9144369 2.0987302 2.1968525 2.2383920 2.4471558 2.4801307 2.5176167 2.6018208 2.8819313 2.9947743 3.2090866 3.2868071 3.3563552 3.3715686 3.4223233 3.5043838 3.5817218 3.6107674 3.6578573 3.7183164 3.7797224 4.0251745 4.0598252 4.1411248 4.1992442 4.2980148 4.4088218 4.4829315 4.5484070 4.5967344 4.6465462 4.6664318 4.7927927 4.8212633 4.9293031 5.0264773 5.0859450 5.1749952 5.2220852 5.2863103 5.3861322 5.4588353 5.4837811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1697.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 312.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 287.150 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.0181455 -0.8931682 -0.8867199 -0.8119473 -0.4766023 -0.4765087 0.3254485 0.3916532 0.4591072 0.4653108 0.4705078 0.5513333 0.5701980 0.5776905 0.5917762 0.6065106 0.6320110 0.6345626 0.7432079 1.0700226 1.1603522 1.2994233 1.3065843 1.4385121 1.6373180 1.7061682 1.8613673 1.9606719 2.1417572 2.1575944 2.2711537 2.4299346 2.4329364 2.5151842 2.6388247 2.9055094 2.9621319 3.1694696 3.3063147 3.3462584 3.3996162 3.4449576 3.4655926 3.5291111 3.6806065 3.7075825 3.7382809 3.7627675 4.0031798 4.0873717 4.1269146 4.1524590 4.2578665 4.4170012 4.5047502 4.5091667 4.5841747 4.6143380 4.6887902 4.8167021 4.8296758 5.0188344 5.0352714 5.0623029 5.1571103 5.1987663 5.2085807 5.3881249 5.4454154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1648.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 303.169 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 404 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.0180168 -0.9180331 -0.8588951 -0.8154524 -0.5196210 -0.4322921 0.2933215 0.4120338 0.4576599 0.4691213 0.4982471 0.5593131 0.5710389 0.5745932 0.5792533 0.6134027 0.6156264 0.6407700 0.7567528 1.0500261 1.1825322 1.2598324 1.3376234 1.4298661 1.6835871 1.7576857 1.7875519 1.8989379 2.0503983 2.1588393 2.2818132 2.5019796 2.5384442 2.5416403 2.5581099 2.8487645 3.0796977 3.1999617 3.2524621 3.3089558 3.3583478 3.3902647 3.4417016 3.5717646 3.6020686 3.7030453 3.7057012 3.8401890 3.9908745 4.1133836 4.1922443 4.2514522 4.3080438 4.3794304 4.4263956 4.5393873 4.6238961 4.6551022 4.7417766 4.7588956 4.8353029 4.8434691 5.0442682 5.1509396 5.1694690 5.2228917 5.2321940 5.3400207 5.4197876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 410 128 allocate hpanel 0.4 MB dimensions 410 128 allocate spanelus 0.4 MB dimensions 410 128 allocate slen 0.4 MB dimensions 410 128 allocate x2 0.4 MB dimensions 410 128 allocate legendre 5.2 MB dimensions 410 13 128 allocate al,bl (row) 0.1 MB dimensions 410 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 410 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1723.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 353.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 410 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.0180164 -0.8914050 -0.8914050 -0.8156664 -0.4730404 -0.4730404 0.3138614 0.3924505 0.4681462 0.4746350 0.4746350 0.5617836 0.5707929 0.5771406 0.5771406 0.6064237 0.6298132 0.6298132 0.7542555 1.0745240 1.1637360 1.2918262 1.2918262 1.4328444 1.7027061 1.7233778 1.8664397 1.8664397 2.1455631 2.1455631 2.2510732 2.4626646 2.4960106 2.4960106 2.5233667 2.9186493 2.9407118 3.3081276 3.3081276 3.3547806 3.4445557 3.4445557 3.5383813 3.5383813 3.6013410 3.6444292 3.6620641 3.6798980 4.0220104 4.0925720 4.0925720 4.1972572 4.3590619 4.4620098 4.4620098 4.6186372 4.6509732 4.6509732 4.6554457 4.7247962 4.8011833 4.9018457 4.9018457 5.1436803 5.2193282 5.2297387 5.3804669 5.4329889 5.4329889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.7 (INIT = 0.3 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 6.82271289825439 Maximum CPU time: 70.6100000000000