FeSi 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.50 MAX L IS 11 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.11778 0.00000 0.00000 0.00000 0.11778 0.00000 0.00000 0.00000 0.11778 8.49054 0.00000 0.00000 0.00000 8.49054 0.00000 0.00000 0.00000 8.49054 :E0_0001: E( 0)= 0.2630 APW+lo :E1_0001: E( 1)= 0.4410 APW+lo :E1_0001: E( 1)= -3.1610 E(BOTTOM)= -3.223 E(TOP)= -3.099 LOCAL ORBITAL :E2_0001: E( 2)= 0.6310 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.571439E+00 0.220893E-01 0.104336E+00 0.338590E+00 0.129950E-01 3 3 3 1 0.637515E+00 0.191848E+00 -0.774811E-01 -0.330440E+00 0.128479E-01 2 2 2 2 0.193803E+00 -0.159300E+00 -0.573840E+00 -0.538729E+00 0.579690E+00 0 0 0 3 0.810622E+00 0.848126E+00 -0.591701E-01 -0.303436E+00 0.373177E-02 0 0 0 4 0.932588E+00 0.146284E+01 -0.399050E-01 -0.272530E+00 0.134405E-02 0 0 0 5 0.103047E+01 0.211545E+01 -0.302746E-01 -0.252140E+00 0.659599E-03 0 0 0 6 0.111649E+01 0.281581E+01 -0.242347E-01 -0.236464E+00 0.371695E-03 0 0 0 7 0.119480E+01 0.356429E+01 -0.200562E-01 -0.223676E+00 0.228057E-03 0 0 0 8 0.126744E+01 0.435943E+01 -0.169921E-01 -0.212892E+00 0.148561E-03 0 0 0 9 0.133563E+01 0.519936E+01 -0.146540E-01 -0.203600E+00 0.101263E-03 0 0 0 10 0.140016E+01 0.608222E+01 -0.128161E-01 -0.195464E+00 0.715468E-04 0 0 0 11 0.146161E+01 0.700627E+01 -0.113377E-01 -0.188252E+00 0.520574E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.635165E-01 0.934491E-01 0.101684E+00 -0.682768E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.84825 4.64579 0.00000 LO COEFFICIENT: l,A,B,C 1 0.73131 6.01723 0.00000 LO COEFFICIENT: l,A,B,C 1 0.09816 0.00000 0.98524 LO COEFFICIENT: l,A,B,C 2 0.96849 0.32709 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 = 113 :E0_0002: E( 0)= 0.1500 APW+lo :E1_0002: E( 1)= 0.4640 APW+lo :E2_0002: E( 2)= 0.5850 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.553468E+00 -0.293031E+00 -0.139379E+00 -0.377911E+00 0.169487E-01 2 2 2 1 -0.634763E+00 0.966888E-01 0.120335E+00 0.375540E+00 0.131579E-01 1 1 1 2 0.747576E+00 0.293733E+00 -0.105205E+00 -0.375764E+00 0.105846E-01 0 0 0 3 0.971249E+00 0.111548E+01 -0.543278E-01 -0.319799E+00 0.206700E-02 0 0 0 4 0.111469E+01 0.194212E+01 -0.376945E-01 -0.289948E+00 0.820147E-03 0 0 0 5 0.123283E+01 0.282932E+01 -0.286966E-01 -0.268632E+00 0.409419E-03 0 0 0 6 0.133699E+01 0.378278E+01 -0.229646E-01 -0.251942E+00 0.231425E-03 0 0 0 7 0.143177E+01 0.480163E+01 -0.189859E-01 -0.238254E+00 0.141916E-03 0 0 0 8 0.151960E+01 0.588354E+01 -0.160686E-01 -0.226697E+00 0.923094E-04 0 0 0 9 0.160194E+01 0.702593E+01 -0.138449E-01 -0.216740E+00 0.628188E-04 0 0 0 10 0.167980E+01 0.822626E+01 -0.120993E-01 -0.208027E+00 0.443190E-04 0 0 0 11 0.175388E+01 0.948221E+01 -0.106969E-01 -0.200310E+00 0.322057E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 LO COEFFICIENT: l,A,B,C 0 0.88832 3.52747 0.00000 LO COEFFICIENT: l,A,B,C 1 0.85557 4.51309 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80728 5.73642 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 = 113 CPTIME ATPAR = 0.0 R-MT= 2.2600000 2.0000000 FRACTIONAL VOLUME WITHIN MT= 0.0789965 0.0547486 ONE/UNIT CELL VOLUME= 0.163378183E-02 LATTICE CONSTANTS ARE: 8.49054 8.49054 8.49054 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 0.00000 WARPING= -0.04725 0.00000 K= -1 0 0 IND= 6 1. WAVE= 0 -1 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 3. WAVE= -1 0 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 4. WAVE= 0 0 1 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 5. WAVE= 0 1 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 6. WAVE= 1 0 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 K= -1 -1 0 IND=12 1. WAVE= 0 -1 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 2. WAVE= -1 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 3. WAVE= -1 -1 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 4. WAVE= 1 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 5. WAVE= 1 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 6. WAVE= 0 1 -1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 7. WAVE= 0 -1 1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 8. WAVE= 0 1 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 9. WAVE= 1 1 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 10. WAVE= -1 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 11. WAVE= 1 -1 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00666 12. WAVE= -1 1 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00666 K= -1 -1 -1 IND= 4 1. WAVE= -1 -1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01284 0.00302 2. WAVE= 1 1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01284 0.00302 3. WAVE= 1 -1 1 TAUP= 1.00000 0.00000 WARPING= -0.01284 0.00302 4. WAVE= -1 1 1 TAUP= 1.00000 0.00000 WARPING= -0.01284 0.00302 K= -1 -1 1 IND= 4 1. WAVE= 1 -1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01284 -0.00302 2. WAVE= -1 1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01284 -0.00302 3. WAVE= -1 -1 1 TAUP= 1.00000 0.00000 WARPING= -0.01284 -0.00302 4. WAVE= 1 1 1 TAUP= 1.00000 0.00000 WARPING= -0.01284 -0.00302 K= -2 0 0 IND= 6 1. WAVE= 0 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 2. WAVE= 0 0 -2 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 3. WAVE= -2 0 0 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 4. WAVE= 0 0 2 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 5. WAVE= 0 2 0 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 6. WAVE= 2 0 0 TAUP= 1.00000 0.00000 WARPING= 0.00866 0.00000 K= -2 -1 0 IND=12 1. WAVE= 0 -2 -1 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 2. WAVE= -1 0 -2 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 3. WAVE= -2 -1 0 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 4. WAVE= 1 0 -2 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 5. WAVE= 1 0 2 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 6. WAVE= 0 2 -1 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 7. WAVE= 0 -2 1 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 8. WAVE= 0 2 1 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 9. WAVE= 2 1 0 TAUP= 1.00000 0.00000 WARPING= -0.00471 0.00000 10. WAVE= -1 0 2 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 11. WAVE= 2 -1 0 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 12. WAVE= -2 1 0 TAUP= -1.00000 0.00000 WARPING= 0.00471 0.00000 K= -2 0 -1 IND=12 1. WAVE= -1 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 2. WAVE= 0 -1 -2 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 3. WAVE= -2 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 4. WAVE= 0 1 -2 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 5. WAVE= 0 -1 2 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 6. WAVE= 1 2 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 7. WAVE= 1 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 8. WAVE= -1 2 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 9. WAVE= 2 0 -1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 10. WAVE= 0 1 2 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 11. WAVE= 2 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00277 12. WAVE= -2 0 1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00277 Matrix size 599 allocate HS 5.5 MB allocate Z 9.1 MB allocate spanel 1.2 MB dimensions 599 128 allocate hpanel 1.2 MB dimensions 599 128 allocate spanelus 1.2 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 599 4 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) 84 allocate YL 0.6 MB dimensions 15 599 4 allocate phsc 0.0 MB dimensions 599 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4093.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 4093.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 2729.166 Mflops Seclr4(Backtransform (CPU)) : 0.030 1100.323 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 599 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.1602934 -3.1602934 -3.1602934 -3.1563092 -3.1453626 -3.1453626 -3.1453626 -3.1416871 -3.1416871 -3.1403368 -3.1403368 -3.1403368 -0.1815116 0.2046092 0.2046092 0.2046092 0.4030880 0.4030880 0.4030880 0.5095175 0.5095175 0.5095175 0.5369268 0.5568065 0.5568065 0.5733397 0.5733397 0.5733397 0.6172632 0.6172632 0.6172632 0.7208484 0.7208484 0.7208484 0.7312420 0.7312420 0.7851730 0.7851730 0.7851730 0.9734752 0.9734752 0.9734752 1.0150081 1.0150081 1.0598099 1.0598099 1.0598099 1.1729537 1.2530429 1.2530429 1.2530429 1.3937300 1.3937300 1.3937300 1.4904261 1.5381944 1.5426560 1.5426560 1.5426560 1.8747703 1.8747703 2.0495465 2.0495465 2.0495465 2.1077730 2.1495966 2.1495966 2.2019282 2.2019282 2.2019282 2.3174457 2.3174457 2.3174457 2.4748232 2.4748232 2.4748232 2.5107368 2.5107368 2.5434647 2.5434648 2.5434648 2.7227875 2.7227875 2.7227875 2.7764705 2.8885321 2.8885321 2.8885321 2.9033132 2.9310327 2.9310327 2.9310327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 5.7 MB allocate Z 9.3 MB allocate spanel 1.2 MB dimensions 611 128 allocate hpanel 1.2 MB dimensions 611 128 allocate spanelus 1.2 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 611 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 611 4 allocate phsc 0.0 MB dimensions 611 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4147.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 2764.838 Mflops Seclr4(Backtransform (CPU)) : 0.030 1157.295 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.04762 2 MATRIX SIZE 611 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1604485 -3.1603030 -3.1601220 -3.1563271 -3.1456078 -3.1453855 -3.1451026 -3.1416836 -3.1416696 -3.1403983 -3.1403546 -3.1402863 -0.1802930 0.1859001 0.2053072 0.2210588 0.3892470 0.4038530 0.4180672 0.4936619 0.5062603 0.5253195 0.5374059 0.5567988 0.5579735 0.5730689 0.5737183 0.5738209 0.6120808 0.6171383 0.6230399 0.7162315 0.7192591 0.7262805 0.7308664 0.7312176 0.7788833 0.7846822 0.7925944 0.9599300 0.9685915 0.9822504 1.0071918 1.0189821 1.0623085 1.0633415 1.0649936 1.1775091 1.2267370 1.2578262 1.2843684 1.3847964 1.3852117 1.3871369 1.4955810 1.5140819 1.5506822 1.5556666 1.5729466 1.8602768 1.8751473 2.0338118 2.0444792 2.0498417 2.1154105 2.1371816 2.1555794 2.1885989 2.2026176 2.2223810 2.3017912 2.3215356 2.3245577 2.4649780 2.4667588 2.4910487 2.4974351 2.5129253 2.5369367 2.5483742 2.5625687 2.7119358 2.7180052 2.7264692 2.7871395 2.8560525 2.8679588 2.8875797 2.9092416 2.9267026 2.9406806 2.9763993 2.9950153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 614 128 allocate hpanel 1.2 MB dimensions 614 128 allocate spanelus 1.2 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 614 4 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) 84 allocate YL 0.6 MB dimensions 15 614 4 allocate phsc 0.0 MB dimensions 614 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4409.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4208.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 2743.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 1156.121 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.09524 3 MATRIX SIZE 614 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1605815 -3.1603257 -3.1599264 -3.1563762 -3.1458246 -3.1454509 -3.1448229 -3.1416758 -3.1416080 -3.1404661 -3.1404052 -3.1402447 -0.1766425 0.1647451 0.2073948 0.2356827 0.3772872 0.4060855 0.4331556 0.4784280 0.4983843 0.5370754 0.5405376 0.5570644 0.5613161 0.5728146 0.5746180 0.5747682 0.6081252 0.6167796 0.6287586 0.7125485 0.7147489 0.7298025 0.7311576 0.7319700 0.7733436 0.7832420 0.8021374 0.9455619 0.9577279 0.9828696 0.9908822 1.0274629 1.0685562 1.0742368 1.0749920 1.1899413 1.2075434 1.2716952 1.3143496 1.3647755 1.3662869 1.3748852 1.4772391 1.5271322 1.5753500 1.5841452 1.6046298 1.8230735 1.8759272 2.0100945 2.0341232 2.0447464 2.0913259 2.1389881 2.1633072 2.1833347 2.1971289 2.2517182 2.2652746 2.3285036 2.3460462 2.4490736 2.4623116 2.4685062 2.4989130 2.5138148 2.5444398 2.5570318 2.5949114 2.6949207 2.7108457 2.7217391 2.8047012 2.8094474 2.8429327 2.8890631 2.9059417 2.9231400 2.9663996 2.9760938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 614 128 allocate hpanel 1.2 MB dimensions 614 128 allocate spanelus 1.2 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 614 4 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) 84 allocate YL 0.6 MB dimensions 15 614 4 allocate phsc 0.0 MB dimensions 614 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4409.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4025.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 2743.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 1156.121 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.14286 4 MATRIX SIZE 614 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1606901 -3.1603602 -3.1597169 -3.1564570 -3.1460157 -3.1455488 -3.1445262 -3.1416577 -3.1415101 -3.1405388 -3.1404887 -3.1402161 -0.1705778 0.1412836 0.2108484 0.2489265 0.3674954 0.4095241 0.4464716 0.4655054 0.4883338 0.5343604 0.5544869 0.5578954 0.5658481 0.5724080 0.5755609 0.5764347 0.6059800 0.6162405 0.6336798 0.7077388 0.7096801 0.7280598 0.7311350 0.7367407 0.7685640 0.7808962 0.8146005 0.9324741 0.9450533 0.9729645 0.9772667 1.0369156 1.0759441 1.0827038 1.0939979 1.1964116 1.2065976 1.2929279 1.3192739 1.3421413 1.3429241 1.3878485 1.4553208 1.5532599 1.6086826 1.6212779 1.6290005 1.7794621 1.8758600 1.9822431 2.0167421 2.0324973 2.0738663 2.1354518 2.1387452 2.1886863 2.2101839 2.2203934 2.2752734 2.3337537 2.3689180 2.4264798 2.4476732 2.4574491 2.4994592 2.5078397 2.5589728 2.5688559 2.6324088 2.6690733 2.7043872 2.7157966 2.7687358 2.8056577 2.8269788 2.8750548 2.9067298 2.9336582 2.9609432 2.9742623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4672.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4088.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2783.709 Mflops Seclr4(Backtransform (CPU)) : 0.030 1201.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.19048 5 MATRIX SIZE 626 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1607779 -3.1604103 -3.1594923 -3.1565678 -3.1461779 -3.1456782 -3.1442197 -3.1416395 -3.1413860 -3.1406164 -3.1405999 -3.1402019 -0.1621281 0.1159650 0.2156223 0.2611030 0.3597181 0.4136364 0.4469383 0.4662018 0.4774702 0.5295637 0.5592916 0.5658608 0.5700348 0.5717329 0.5765853 0.5789188 0.6062828 0.6152967 0.6372433 0.6989749 0.7074456 0.7257944 0.7311665 0.7393069 0.7648596 0.7776725 0.8296608 0.9215313 0.9321788 0.9561327 0.9710969 1.0464495 1.0843270 1.0900528 1.1150547 1.1937651 1.2218450 1.3004165 1.3090804 1.3208251 1.3312160 1.4265712 1.4415766 1.5768935 1.6305225 1.6454507 1.6633916 1.7541072 1.8727082 1.9527164 1.9903029 2.0115269 2.0700592 2.1129516 2.1391213 2.1719242 2.1821046 2.2228222 2.2910140 2.3331928 2.3588040 2.3929692 2.4506826 2.4752147 2.4977977 2.4998023 2.5634844 2.5838468 2.6285885 2.6730883 2.6960053 2.7176975 2.7428230 2.7849510 2.8156627 2.8587992 2.9150448 2.9289949 2.9425763 2.9865999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4088.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4088.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2783.709 Mflops Seclr4(Backtransform (CPU)) : 0.030 1188.691 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.23810 6 MATRIX SIZE 626 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608392 -3.1604659 -3.1592533 -3.1567047 -3.1463048 -3.1458136 -3.1439028 -3.1416162 -3.1412411 -3.1407357 -3.1406971 -3.1402037 -0.1513359 0.0894074 0.2216605 0.2721676 0.3536455 0.4173638 0.4379011 0.4668868 0.4779056 0.5236275 0.5611326 0.5690229 0.5727624 0.5739310 0.5786770 0.5826878 0.6096699 0.6134690 0.6391969 0.6894844 0.7057824 0.7231986 0.7314007 0.7394735 0.7622956 0.7737018 0.8443598 0.9130889 0.9196191 0.9415631 0.9708849 1.0562310 1.0937210 1.0969663 1.1333000 1.1986555 1.2292960 1.2770265 1.2927746 1.3052640 1.3591455 1.4406246 1.4717414 1.5706142 1.6216890 1.6818096 1.7085957 1.7578551 1.8669462 1.9314085 1.9552778 1.9834909 2.0739867 2.0971836 2.1314898 2.1417618 2.1713018 2.2182672 2.2935104 2.3237600 2.3325227 2.3678269 2.4467348 2.4731740 2.4949250 2.5398617 2.5434771 2.5953301 2.6000753 2.6838870 2.6922621 2.7274430 2.7426276 2.7642598 2.8070606 2.8478306 2.8956420 2.8975053 2.9543276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4672.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4088.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2783.709 Mflops Seclr4(Backtransform (CPU)) : 0.030 1188.691 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.28571 7 MATRIX SIZE 626 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608777 -3.1605282 -3.1590042 -3.1568674 -3.1464016 -3.1459538 -3.1435821 -3.1415993 -3.1410931 -3.1408852 -3.1407770 -3.1402186 -0.1382570 0.0622585 0.2288722 0.2814504 0.3493195 0.4186895 0.4308138 0.4579735 0.4899530 0.5177692 0.5632539 0.5667141 0.5741117 0.5756073 0.5817565 0.5873982 0.6100932 0.6158849 0.6395038 0.6803851 0.7046914 0.7204247 0.7319315 0.7382207 0.7602567 0.7691280 0.8543181 0.9068555 0.9076179 0.9295384 0.9826335 1.0666218 1.1039383 1.1040159 1.1467385 1.2048063 1.2252480 1.2539354 1.2743092 1.3033948 1.3932382 1.4548944 1.5181542 1.5227502 1.6286624 1.7125497 1.7555058 1.7674313 1.8707109 1.9154599 1.9193592 1.9542062 2.0782154 2.0815710 2.1024625 2.1461586 2.1617204 2.1961781 2.2764027 2.3052704 2.3064384 2.3637606 2.4460565 2.4563733 2.4913976 2.5060047 2.5650756 2.5876773 2.6150161 2.6718350 2.6894932 2.7464367 2.7555129 2.7609562 2.8027405 2.8321754 2.8745180 2.8838519 2.9517959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4672.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4088.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2783.709 Mflops Seclr4(Backtransform (CPU)) : 0.030 1188.691 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.33333 8 MATRIX SIZE 626 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608942 -3.1605942 -3.1587483 -3.1570533 -3.1464655 -3.1460894 -3.1432611 -3.1416085 -3.1410287 -3.1409447 -3.1408562 -3.1402504 -0.1229636 0.0351090 0.2371332 0.2873651 0.3478260 0.4150892 0.4270356 0.4521224 0.5014418 0.5135552 0.5635098 0.5655568 0.5746337 0.5761576 0.5826853 0.5916900 0.6053524 0.6231067 0.6386678 0.6726007 0.7042956 0.7176189 0.7328507 0.7368628 0.7581074 0.7641981 0.8586373 0.8965004 0.9023949 0.9198488 1.0074461 1.0779086 1.1112203 1.1148310 1.1568341 1.2039064 1.2119343 1.2337126 1.2570419 1.3205770 1.4162417 1.4748576 1.4860620 1.5626925 1.6217821 1.7285065 1.7774686 1.8024879 1.8750833 1.8917650 1.9099427 1.9350292 2.0461349 2.0908252 2.0940256 2.1441569 2.1511885 2.1688668 2.2433064 2.2804765 2.2892148 2.3738163 2.4411517 2.4420935 2.4664790 2.4872336 2.5405945 2.6033456 2.6301045 2.6722461 2.6823520 2.7449386 2.7642898 2.7785539 2.8133168 2.8152590 2.8741824 2.8831681 2.9388527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4167.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 2778.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 1203.930 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.38095 9 MATRIX SIZE 630 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608912 -3.1606615 -3.1584903 -3.1572621 -3.1464967 -3.1462145 -3.1429445 -3.1416852 -3.1411269 -3.1409340 -3.1408028 -3.1402999 -0.1055458 0.0084580 0.2462656 0.2880315 0.3509122 0.4063879 0.4265904 0.4482649 0.5118484 0.5125202 0.5601243 0.5679833 0.5744921 0.5764700 0.5816298 0.5906387 0.6041355 0.6275400 0.6391334 0.6662927 0.7047058 0.7148486 0.7341616 0.7361759 0.7556386 0.7592727 0.8603788 0.8865744 0.8996137 0.9121406 1.0406323 1.0901626 1.1187134 1.1247804 1.1639144 1.1940282 1.1977625 1.2207873 1.2402576 1.3523391 1.3846796 1.4835601 1.5205174 1.6003649 1.6006454 1.7205289 1.7944933 1.8327056 1.8529411 1.8975179 1.9226858 1.9371086 2.0142755 2.0929146 2.0956127 2.1207720 2.1390576 2.1590722 2.2050574 2.2525117 2.2847752 2.3879396 2.4173598 2.4310594 2.4424881 2.4799899 2.5298820 2.5909897 2.6451149 2.6754217 2.6810420 2.7287927 2.7645679 2.7743992 2.8299894 2.8416086 2.8913804 2.8915360 2.9208944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4583.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4185.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2730.688 Mflops Seclr4(Backtransform (CPU)) : 0.030 1173.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.42857 10 MATRIX SIZE 622 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608670 -3.1607227 -3.1582288 -3.1574837 -3.1464940 -3.1463166 -3.1426346 -3.1418485 -3.1411455 -3.1410064 -3.1406687 -3.1403648 -0.0861145 -0.0172847 0.2560121 0.2834431 0.3587744 0.3948170 0.4289465 0.4439514 0.5149982 0.5196460 0.5582030 0.5704338 0.5730394 0.5766232 0.5795879 0.5836164 0.6088046 0.6256453 0.6439847 0.6609441 0.7059061 0.7122576 0.7356960 0.7363919 0.7532053 0.7549786 0.8623759 0.8780879 0.8986216 0.9062064 1.0759210 1.1031445 1.1253804 1.1301462 1.1645531 1.1749579 1.1936366 1.2236695 1.2240965 1.3325370 1.3915787 1.4950860 1.5609660 1.5879376 1.6229479 1.6922023 1.8096799 1.8114993 1.8877955 1.8885919 1.9505367 1.9520726 1.9947205 2.0703583 2.0949256 2.1159471 2.1270716 2.1471832 2.1769282 2.2240825 2.2952036 2.3817620 2.3992860 2.4264095 2.4309366 2.4697478 2.5332328 2.5738824 2.6558460 2.6695976 2.6887987 2.7134737 2.7590156 2.7597601 2.8453913 2.8808707 2.9026316 2.9083784 2.9135219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 638 128 allocate hpanel 1.2 MB dimensions 638 128 allocate spanelus 1.2 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 638 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 638 4 allocate phsc 0.0 MB dimensions 638 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4328.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 4155.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 2770.070 Mflops Seclr4(Backtransform (CPU)) : 0.030 1248.268 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.00000 0.47619 11 MATRIX SIZE 638 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.1608356 -3.1607864 -3.1579758 -3.1577269 -3.1464656 -3.1464056 -3.1423544 -3.1420855 -3.1411250 -3.1410731 -3.1405585 -3.1404557 -0.0648082 -0.0417951 0.2659660 0.2754819 0.3697542 0.3821830 0.4332866 0.4386529 0.5192748 0.5220730 0.5605917 0.5672257 0.5733264 0.5757243 0.5782084 0.5791399 0.6147154 0.6206356 0.6500152 0.6556632 0.7076147 0.7097879 0.7367976 0.7369193 0.7516050 0.7520953 0.8658257 0.8710837 0.8993798 0.9019254 1.1067745 1.1157337 1.1256872 1.1267777 1.1596575 1.1602387 1.1979474 1.2093772 1.2460137 1.2840720 1.4334697 1.4726912 1.5951665 1.6131001 1.6192748 1.6538970 1.8051571 1.8135715 1.8912266 1.9025106 1.9601418 1.9653896 2.0082794 2.0369736 2.0982514 2.1073945 2.1222809 2.1301290 2.1781324 2.1978045 2.3177716 2.3477174 2.4053001 2.4131798 2.4421592 2.4567371 2.5436936 2.5576445 2.6620334 2.6655233 2.6953702 2.7027068 2.7518715 2.7536972 2.8616823 2.8789787 2.9029442 2.9106876 2.9550613 2.9892019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4517.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4124.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 2810.983 Mflops Seclr4(Backtransform (CPU)) : 0.030 1175.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.04762 12 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605127 -3.1602989 -3.1600529 -3.1563449 -3.1457133 -3.1453824 -3.1450076 -3.1416738 -3.1416576 -3.1404158 -3.1403944 -3.1402571 -0.1790753 0.1794727 0.2025026 0.2286859 0.3837477 0.4054275 0.4238357 0.4849419 0.5075513 0.5290094 0.5381387 0.5575419 0.5586527 0.5732184 0.5737326 0.5742954 0.6101190 0.6169520 0.6256497 0.7139860 0.7190310 0.7277055 0.7309023 0.7310053 0.7762408 0.7852266 0.7953439 0.9524256 0.9655986 0.9842809 1.0060730 1.0156570 1.0634870 1.0643033 1.0742504 1.1810687 1.2197338 1.2582217 1.3001873 1.3639598 1.3788462 1.3973827 1.4954884 1.5152508 1.5412261 1.5664645 1.5967279 1.8545043 1.8676847 2.0202743 2.0375088 2.0506790 2.1205887 2.1329480 2.1501458 2.1944007 2.2062461 2.2222747 2.3083740 2.3097085 2.3285901 2.4485967 2.4818152 2.4835946 2.4970582 2.5133330 2.5392801 2.5464118 2.5741712 2.7025163 2.7110068 2.7358671 2.7930246 2.8422908 2.8523168 2.8947186 2.9099803 2.9153903 2.9637715 2.9705335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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) : 0.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4312.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2749.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 1187.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.09524 13 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606182 -3.1603113 -3.1598948 -3.1563930 -3.1458890 -3.1454323 -3.1447837 -3.1416600 -3.1415977 -3.1404796 -3.1404452 -3.1402186 -0.1754276 0.1626305 0.2025959 0.2408665 0.3744657 0.4081485 0.4353919 0.4713802 0.5020384 0.5371274 0.5402339 0.5588493 0.5619628 0.5732353 0.5742820 0.5754443 0.6069692 0.6166930 0.6304447 0.7107947 0.7153273 0.7290042 0.7307896 0.7329501 0.7718453 0.7843270 0.8031414 0.9399450 0.9560584 0.9842978 0.9922538 1.0199992 1.0682260 1.0748979 1.0868237 1.1903748 1.2076302 1.2684299 1.3219196 1.3410566 1.3711152 1.3915449 1.4846746 1.5206780 1.5564146 1.5956258 1.6289109 1.8216154 1.8656993 2.0025094 2.0187941 2.0437125 2.1023477 2.1228303 2.1734668 2.1824766 2.2084855 2.2307475 2.2851278 2.3267654 2.3404253 2.4355567 2.4606649 2.4755442 2.5045193 2.5148667 2.5350547 2.5665732 2.5958018 2.6929282 2.6950941 2.7404886 2.7979629 2.8070266 2.8450101 2.8910012 2.9069168 2.9201792 2.9472558 2.9903581 2.9944391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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) : 0.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4539.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4144.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2763.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 1191.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.14286 14 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607148 -3.1603434 -3.1596991 -3.1564729 -3.1460596 -3.1455274 -3.1445138 -3.1416420 -3.1414992 -3.1405713 -3.1405065 -3.1401890 -0.1693675 0.1407244 0.2055523 0.2528607 0.3659985 0.4116833 0.4447248 0.4612641 0.4927998 0.5350238 0.5494421 0.5626665 0.5665413 0.5729231 0.5751586 0.5772467 0.6049512 0.6163792 0.6349900 0.7069187 0.7097973 0.7274637 0.7306980 0.7368666 0.7676238 0.7819833 0.8148711 0.9279928 0.9445758 0.9744427 0.9794506 1.0272879 1.0736672 1.0928394 1.0992297 1.1946599 1.2075608 1.2829300 1.3154353 1.3262821 1.3729241 1.3940371 1.4639700 1.5430970 1.5855204 1.6308665 1.6562603 1.7796421 1.8658334 1.9772610 2.0031972 2.0280449 2.0730558 2.1225549 2.1596837 2.1954497 2.2033734 2.2176365 2.2810533 2.3361900 2.3620987 2.4236292 2.4311531 2.4667505 2.5026277 2.5166539 2.5440680 2.5794115 2.6276950 2.6697201 2.6907662 2.7378636 2.7661621 2.7946492 2.8402893 2.8833837 2.9010967 2.9245953 2.9360013 2.9949893 2.9980233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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) : 0.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4605.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4205.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2743.879 Mflops Seclr4(Backtransform (CPU)) : 0.030 1203.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.19048 15 MATRIX SIZE 623 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607926 -3.1603910 -3.1594829 -3.1565832 -3.1462079 -3.1456522 -3.1442205 -3.1416201 -3.1413716 -3.1406857 -3.1405817 -3.1401750 -0.1609245 0.1161157 0.2102794 0.2641290 0.3590706 0.4154217 0.4399025 0.4666780 0.4823977 0.5303588 0.5547057 0.5691824 0.5706819 0.5726945 0.5761778 0.5799964 0.6050686 0.6158948 0.6383875 0.6990858 0.7068710 0.7251217 0.7306725 0.7391765 0.7641928 0.7786232 0.8293811 0.9178159 0.9331485 0.9592589 0.9721206 1.0350653 1.0797326 1.1056422 1.1185709 1.1928297 1.2169467 1.2780536 1.3062418 1.3315410 1.3511192 1.4341382 1.4488559 1.5682036 1.6095777 1.6635962 1.6717778 1.7586033 1.8639129 1.9470599 1.9889024 2.0053105 2.0469674 2.1212927 2.1476290 2.1785407 2.1857098 2.2176890 2.2911792 2.3326131 2.3588430 2.3873106 2.4528093 2.4586598 2.4913769 2.5253159 2.5545051 2.5845222 2.6297186 2.6666916 2.6933168 2.7321506 2.7419213 2.7796517 2.8251844 2.8647517 2.9064930 2.9112000 2.9416117 2.9950980 2.9994554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4561.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 3991.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2776.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 1182.632 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.23810 16 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608476 -3.1604468 -3.1592492 -3.1567189 -3.1463273 -3.1457893 -3.1439146 -3.1415965 -3.1412280 -3.1408165 -3.1406607 -3.1401739 -0.1501408 0.0899327 0.2164556 0.2743577 0.3535940 0.4168236 0.4330438 0.4718352 0.4779177 0.5246455 0.5577482 0.5695321 0.5729123 0.5758993 0.5789764 0.5839396 0.6077038 0.6152041 0.6402384 0.6897212 0.7051960 0.7223836 0.7308082 0.7393820 0.7616600 0.7744879 0.8434918 0.9097626 0.9217085 0.9469774 0.9703635 1.0433226 1.0863616 1.1148254 1.1392639 1.1936535 1.2206485 1.2596820 1.2992223 1.3292648 1.3604821 1.4445495 1.4800099 1.5683369 1.6140985 1.6820265 1.7052923 1.7695736 1.8606903 1.9255392 1.9593072 1.9795523 2.0329536 2.1106341 2.1376182 2.1590962 2.1732396 2.2133636 2.2928266 2.3144569 2.3443508 2.3595602 2.4451390 2.4715725 2.4832474 2.5427843 2.5561404 2.5854329 2.6067564 2.6799611 2.6937868 2.7282359 2.7398568 2.7697399 2.8117082 2.8516241 2.8834207 2.8951359 2.9524329 2.9947746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4605.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4030.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2803.529 Mflops Seclr4(Backtransform (CPU)) : 0.030 1177.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.28571 17 MATRIX SIZE 623 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608817 -3.1605099 -3.1590047 -3.1568815 -3.1464170 -3.1459321 -3.1436025 -3.1415833 -3.1410824 -3.1409554 -3.1407423 -3.1401901 -0.1370732 0.0630000 0.2239133 0.2827223 0.3496837 0.4126761 0.4324324 0.4623243 0.4888778 0.5192412 0.5600898 0.5672922 0.5737680 0.5769755 0.5829124 0.5881746 0.6091638 0.6172003 0.6404794 0.6806251 0.7041497 0.7194659 0.7312311 0.7383533 0.7595343 0.7697984 0.8530405 0.9035797 0.9103096 0.9362396 0.9817693 1.0523937 1.0937539 1.1234392 1.1546652 1.1905956 1.2201507 1.2447591 1.2953430 1.3126281 1.3941483 1.4565484 1.5218617 1.5278738 1.6249181 1.7093191 1.7329391 1.7916836 1.8654756 1.9136485 1.9226064 1.9512572 2.0295630 2.0843461 2.1331362 2.1526656 2.1636774 2.1948162 2.2723880 2.2941134 2.3274288 2.3508724 2.4370490 2.4614711 2.4831719 2.5127154 2.5576618 2.5968869 2.6177911 2.6770362 2.6868148 2.7327300 2.7516576 2.7714604 2.8048266 2.8366661 2.8665611 2.8887133 2.9407013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4583.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4010.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2790.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 1173.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.33333 18 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608934 -3.1605773 -3.1587524 -3.1570664 -3.1464742 -3.1460698 -3.1432885 -3.1416039 -3.1410887 -3.1409300 -3.1408189 -3.1402219 -0.1217937 0.0359848 0.2325001 0.2875522 0.3484663 0.4063576 0.4334597 0.4549280 0.4987707 0.5160472 0.5608275 0.5658738 0.5735896 0.5776975 0.5841380 0.5921942 0.6058877 0.6235576 0.6395895 0.6728160 0.7037921 0.7165654 0.7320748 0.7372685 0.7572705 0.7648341 0.8574266 0.8965933 0.9022889 0.9264056 1.0067093 1.0626217 1.1022174 1.1308157 1.1614540 1.1842304 1.2134930 1.2363450 1.2819471 1.3199888 1.4177431 1.4759204 1.4869592 1.5691276 1.6211347 1.7235866 1.7574638 1.8215248 1.8660275 1.8972834 1.9084183 1.9348812 2.0264755 2.0594693 2.1281942 2.1409414 2.1525531 2.1790244 2.2394604 2.2734236 2.3071159 2.3599908 2.4239228 2.4545332 2.4779574 2.4787924 2.5338718 2.6053267 2.6354139 2.6772759 2.6820289 2.7477425 2.7530077 2.7757251 2.7957428 2.8408723 2.8680191 2.8929907 2.9216516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4650.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4069.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2770.390 Mflops Seclr4(Backtransform (CPU)) : 0.030 1184.896 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.38095 19 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608868 -3.1606455 -3.1584958 -3.1572746 -3.1465001 -3.1461970 -3.1429775 -3.1417018 -3.1411545 -3.1409144 -3.1407747 -3.1402723 -0.1043932 0.0094222 0.2420264 0.2870927 0.3515841 0.3992690 0.4333017 0.4499008 0.5064076 0.5171392 0.5585628 0.5674506 0.5723640 0.5783485 0.5833976 0.5918794 0.6047335 0.6278143 0.6399518 0.6664949 0.7041974 0.7137848 0.7334002 0.7367838 0.7547386 0.7598982 0.8595454 0.8871563 0.8998029 0.9178350 1.0392810 1.0742524 1.1118767 1.1337271 1.1559983 1.1838151 1.2105953 1.2255422 1.2637707 1.3461242 1.3906536 1.4848727 1.5194210 1.5891475 1.6171617 1.7182458 1.7827286 1.8326413 1.8559451 1.8920178 1.9180771 1.9463967 2.0090310 2.0539828 2.1014373 2.1318460 2.1397019 2.1752013 2.2051595 2.2498204 2.2973274 2.3732459 2.4057134 2.4445131 2.4511669 2.4692258 2.5242243 2.5905785 2.6496800 2.6692519 2.6911274 2.7337482 2.7632285 2.7740451 2.7982084 2.8703172 2.8868370 2.8993015 2.9068904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4650.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4069.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2770.390 Mflops Seclr4(Backtransform (CPU)) : 0.030 1184.896 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.42857 20 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608614 -3.1607110 -3.1582373 -3.1574974 -3.1464945 -3.1463060 -3.1426734 -3.1418843 -3.1411548 -3.1409869 -3.1406453 -3.1403411 -0.0849834 -0.0162597 0.2522319 0.2815584 0.3590423 0.3905127 0.4338469 0.4454745 0.5121585 0.5208751 0.5568358 0.5691630 0.5706138 0.5789987 0.5819073 0.5854928 0.6091850 0.6259653 0.6445347 0.6611416 0.7053140 0.7112459 0.7350932 0.7369928 0.7523789 0.7554548 0.8619600 0.8785197 0.8997919 0.9107750 1.0717535 1.0877075 1.1195359 1.1292383 1.1490221 1.1857449 1.2080771 1.2248625 1.2473391 1.3322750 1.3922512 1.4959155 1.5584969 1.5788451 1.6366098 1.6937999 1.8005934 1.8125145 1.8715295 1.8922077 1.9434174 1.9676859 1.9913947 2.0545152 2.0720521 2.1119694 2.1409084 2.1578749 2.1877360 2.2252665 2.3035104 2.3733571 2.3950363 2.4286486 2.4373757 2.4593275 2.5282017 2.5719052 2.6581672 2.6639801 2.6987055 2.7207433 2.7549826 2.7639131 2.8201905 2.8763593 2.9139924 2.9163128 2.9174560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 4077.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 2773.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.267 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04762 0.47619 21 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608252 -3.1607738 -3.1579850 -3.1577377 -3.1464596 -3.1463957 -3.1423932 -3.1421253 -3.1411170 -3.1410575 -3.1405332 -3.1404281 -0.0637036 -0.0407244 0.2627199 0.2728557 0.3691379 0.3801091 0.4365026 0.4407563 0.5176494 0.5214690 0.5589073 0.5643566 0.5738705 0.5783341 0.5799650 0.5809838 0.6150648 0.6209808 0.6504100 0.6559500 0.7069005 0.7089162 0.7366342 0.7372590 0.7511537 0.7522088 0.8657773 0.8713240 0.9016741 0.9053560 1.0953575 1.1034334 1.1125918 1.1208551 1.1576084 1.1759949 1.2108835 1.2238107 1.2536854 1.2878303 1.4323254 1.4719627 1.5901384 1.5943158 1.6413316 1.6610333 1.8020047 1.8112004 1.8792876 1.8941841 1.9645905 1.9751396 2.0024732 2.0276404 2.0757026 2.0911662 2.1387249 2.1408679 2.1899707 2.2039686 2.3224226 2.3480576 2.4039592 2.4143018 2.4382884 2.4481008 2.5394070 2.5543944 2.6607340 2.6621177 2.7052158 2.7118343 2.7510753 2.7555880 2.8388070 2.8572692 2.9240037 2.9275665 2.9648341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4517.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4124.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2749.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 1175.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.04762 22 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606175 -3.1603115 -3.1598941 -3.1563930 -3.1458886 -3.1454314 -3.1447845 -3.1416609 -3.1415965 -3.1404790 -3.1404444 -3.1402177 -0.1754276 0.1626302 0.2025879 0.2408762 0.3745051 0.4079399 0.4357392 0.4710645 0.5022020 0.5361497 0.5415426 0.5583096 0.5620881 0.5730926 0.5745757 0.5753611 0.6070610 0.6166041 0.6304488 0.7106163 0.7155870 0.7288845 0.7307321 0.7330468 0.7718672 0.7843819 0.8030437 0.9400118 0.9560677 0.9843803 0.9919717 1.0204857 1.0665473 1.0757540 1.0873287 1.1905829 1.2073936 1.2680955 1.3196107 1.3504730 1.3619215 1.3938848 1.4853697 1.5188001 1.5586498 1.5941360 1.6294209 1.8215509 1.8658225 1.9977327 2.0230099 2.0480245 2.0923402 2.1385732 2.1564930 2.1830090 2.2102529 2.2454224 2.2736399 2.3225380 2.3479200 2.4299386 2.4645825 2.4787343 2.4957613 2.5216393 2.5446394 2.5530795 2.5983209 2.6858319 2.7077070 2.7343677 2.7947254 2.8210512 2.8331593 2.8921160 2.9093858 2.9211041 2.9444285 2.9808122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4517.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4124.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2749.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 1175.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.09524 23 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606910 -3.1602974 -3.1597941 -3.1564406 -3.1460181 -3.1454331 -3.1446593 -3.1416284 -3.1415513 -3.1405512 -3.1404913 -3.1401729 -0.1717882 0.1543240 0.1961378 0.2507114 0.3686676 0.4119193 0.4408060 0.4595525 0.5033108 0.5382260 0.5410961 0.5614145 0.5650600 0.5738210 0.5744467 0.5769731 0.6048308 0.6164357 0.6341806 0.7079785 0.7139846 0.7273177 0.7303009 0.7350386 0.7688138 0.7854431 0.8072355 0.9302660 0.9491280 0.9853468 0.9899099 1.0108483 1.0734728 1.0794338 1.1049256 1.1922629 1.2067184 1.2656640 1.3110699 1.3405001 1.3761917 1.4082728 1.4932286 1.5189814 1.5386948 1.6239449 1.6624332 1.8088844 1.8466051 1.9820336 1.9959783 2.0451615 2.0900566 2.1137256 2.1692196 2.1831338 2.2222190 2.2339218 2.2887441 2.3159386 2.3536482 2.4125795 2.4538466 2.4692929 2.5022755 2.5291847 2.5365164 2.5752808 2.5993871 2.6817187 2.6938570 2.7487703 2.7844388 2.8057321 2.8467731 2.8897317 2.9076953 2.9139313 2.9227258 2.9664463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4561.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4164.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2717.538 Mflops Seclr4(Backtransform (CPU)) : 0.030 1182.632 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.14286 24 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607654 -3.1603104 -3.1596419 -3.1565197 -3.1461560 -3.1454951 -3.1444614 -3.1415967 -3.1414596 -3.1406700 -3.1405323 -3.1401366 -0.1657424 0.1380349 0.1947012 0.2609457 0.3627337 0.4165888 0.4362815 0.4591918 0.4981359 0.5379382 0.5432775 0.5665691 0.5691387 0.5739304 0.5749747 0.5797227 0.6030261 0.6165204 0.6380854 0.7052602 0.7089433 0.7254688 0.7298763 0.7373807 0.7654992 0.7840412 0.8164529 0.9212204 0.9400349 0.9754140 0.9840164 1.0115635 1.0776174 1.0950642 1.1203173 1.1943202 1.2053134 1.2603329 1.3067166 1.3313339 1.4009175 1.4153335 1.4832274 1.5286060 1.5548895 1.6571617 1.6884735 1.7770451 1.8407352 1.9626922 1.9724782 2.0313795 2.0694145 2.0985567 2.1747474 2.1803399 2.2108139 2.2343000 2.2832222 2.3329108 2.3634903 2.4040624 2.4184798 2.4699476 2.5005418 2.5213225 2.5471392 2.5904780 2.6157127 2.6716038 2.6863037 2.7486623 2.7735679 2.7846360 2.8557434 2.8783711 2.9004354 2.9051439 2.9120043 2.9659645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4628.012 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4049.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2757.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 1194.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.19048 25 MATRIX SIZE 624 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608269 -3.1603480 -3.1594523 -3.1566288 -3.1462798 -3.1456064 -3.1442171 -3.1415712 -3.1413339 -3.1408042 -3.1405851 -3.1401154 -0.1573195 0.1161483 0.1976259 0.2705805 0.3577086 0.4192019 0.4266371 0.4678955 0.4899180 0.5330460 0.5478429 0.5715210 0.5721224 0.5743017 0.5763286 0.5840826 0.6028455 0.6167980 0.6411511 0.6993165 0.7049702 0.7229242 0.7295513 0.7388655 0.7624927 0.7806369 0.8292927 0.9137474 0.9314504 0.9629167 0.9768950 1.0164209 1.0789704 1.1189785 1.1324040 1.1927707 1.2044366 1.2471230 1.3134712 1.3384536 1.3858279 1.4539625 1.4683519 1.5502683 1.5817871 1.6837597 1.6892621 1.7681150 1.8400796 1.9332087 1.9650666 2.0060094 2.0348280 2.0971995 2.1560220 2.1824401 2.1968226 2.2294176 2.2863959 2.3254263 2.3643638 2.3758863 2.4323484 2.4571039 2.4909681 2.5277345 2.5597497 2.5887317 2.6313233 2.6592852 2.6929362 2.7361894 2.7584950 2.7756717 2.8296755 2.8666786 2.8894500 2.9024002 2.9302325 2.9610591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4164.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2717.538 Mflops Seclr4(Backtransform (CPU)) : 0.030 1182.632 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.23810 26 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608672 -3.1604007 -3.1592367 -3.1567650 -3.1463783 -3.1457399 -3.1439433 -3.1415466 -3.1411977 -3.1409419 -3.1406455 -3.1401093 -0.1465626 0.0913246 0.2032759 0.2790068 0.3536693 0.4099478 0.4299076 0.4773789 0.4806526 0.5274566 0.5515170 0.5702855 0.5731205 0.5775247 0.5800053 0.5887094 0.6051401 0.6173505 0.6428452 0.6903209 0.7033785 0.7198939 0.7294321 0.7390371 0.7599099 0.7762270 0.8419506 0.9077667 0.9222727 0.9580403 0.9701686 1.0225076 1.0808865 1.1396902 1.1461063 1.1809662 1.2080152 1.2368791 1.3189777 1.3571867 1.3715500 1.4559558 1.5016276 1.5610639 1.5977335 1.6743698 1.7099120 1.7891202 1.8406312 1.9173108 1.9544396 1.9699058 2.0057849 2.0917395 2.1388426 2.1698302 2.1885819 2.2240606 2.2897104 2.3015359 2.3352136 2.3658793 2.4356872 2.4567122 2.4795435 2.5295572 2.5795963 2.5908454 2.6142981 2.6711968 2.6930570 2.7274928 2.7469222 2.7753289 2.8098800 2.8484146 2.8706586 2.9030961 2.9365224 2.9663144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 618 128 allocate hpanel 1.2 MB dimensions 618 128 allocate spanelus 1.2 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 618 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 618 4 allocate phsc 0.0 MB dimensions 618 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4291.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2736.568 Mflops Seclr4(Backtransform (CPU)) : 0.030 1171.234 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.28571 27 MATRIX SIZE 618 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608890 -3.1604633 -3.1590043 -3.1569249 -3.1464509 -3.1458830 -3.1436560 -3.1415456 -3.1411331 -3.1409906 -3.1407114 -3.1401210 -0.1335288 0.0651365 0.2108450 0.2851035 0.3508136 0.4005987 0.4354965 0.4713119 0.4862249 0.5225315 0.5543530 0.5679806 0.5729775 0.5786439 0.5848862 0.5915883 0.6079851 0.6195759 0.6429826 0.6812859 0.7025181 0.7167073 0.7296512 0.7384306 0.7574632 0.7714335 0.8506547 0.9034450 0.9112110 0.9517945 0.9795190 1.0296941 1.0846078 1.1432375 1.1639312 1.1693591 1.2091703 1.2407526 1.3203471 1.3413350 1.3981829 1.4621407 1.5253157 1.5475990 1.6147622 1.6956128 1.7138945 1.8173158 1.8449751 1.9149719 1.9302875 1.9385766 1.9889002 2.0756886 2.1299354 2.1507705 2.1794597 2.2178769 2.2650889 2.2872846 2.3207469 2.3524289 2.4211931 2.4571689 2.4707138 2.5173243 2.5572192 2.6129051 2.6307512 2.6753867 2.6838453 2.7174854 2.7547247 2.7778007 2.7989985 2.8387287 2.8561350 2.9064786 2.9189178 2.9922064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 615 128 allocate hpanel 1.2 MB dimensions 615 128 allocate spanelus 1.2 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 615 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 615 4 allocate phsc 0.0 MB dimensions 615 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4430.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4229.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2696.909 Mflops Seclr4(Backtransform (CPU)) : 0.020 1720.924 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.33333 28 MATRIX SIZE 615 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608913 -3.1605314 -3.1587610 -3.1571083 -3.1464936 -3.1460240 -3.1433624 -3.1416108 -3.1411910 -3.1408768 -3.1407705 -3.1401509 -0.1182916 0.0385651 0.2199242 0.2870549 0.3503383 0.3937442 0.4399516 0.4626939 0.4939954 0.5198369 0.5556207 0.5665641 0.5717231 0.5796422 0.5872240 0.5942176 0.6072401 0.6248342 0.6419889 0.6734123 0.7022909 0.7136542 0.7304067 0.7378108 0.7548678 0.7665632 0.8551514 0.8980788 0.9031495 0.9416319 1.0050853 1.0382717 1.0910086 1.1373964 1.1479954 1.1864276 1.2139379 1.2512252 1.3195585 1.3232510 1.4225251 1.4789756 1.4912361 1.5837186 1.6202578 1.7110663 1.7295424 1.8418510 1.8463178 1.8928573 1.9121358 1.9398877 1.9849585 2.0540935 2.1110035 2.1387519 2.1658519 2.2125844 2.2336468 2.2671227 2.3211447 2.3409974 2.4068391 2.4493600 2.4618098 2.5023868 2.5270681 2.6123086 2.6501440 2.6615430 2.7039726 2.7240012 2.7477329 2.7820061 2.7927190 2.8489818 2.8570819 2.8899418 2.9277100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4164.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2776.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 1169.778 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.38095 29 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608765 -3.1606035 -3.1585136 -3.1573152 -3.1465080 -3.1461590 -3.1430686 -3.1417692 -3.1411947 -3.1408786 -3.1407043 -3.1402019 -0.1009434 0.0122867 0.2302198 0.2835741 0.3536082 0.3884620 0.4421855 0.4555132 0.5008194 0.5200007 0.5545333 0.5669439 0.5699525 0.5804981 0.5869925 0.5951686 0.6063893 0.6285561 0.6421611 0.6670430 0.7026872 0.7108966 0.7318138 0.7376121 0.7522660 0.7617283 0.8578622 0.8881042 0.9028519 0.9316360 1.0358313 1.0488792 1.1002022 1.1251416 1.1343518 1.2004998 1.2253799 1.2493845 1.3013253 1.3342563 1.4037960 1.4888743 1.5179883 1.5797780 1.6388523 1.7120504 1.7591876 1.8278229 1.8493043 1.8778116 1.9230937 1.9576631 1.9856903 2.0366812 2.0783043 2.1224212 2.1607974 2.1940503 2.2174564 2.2459171 2.3171720 2.3457828 2.3908543 2.4340775 2.4551043 2.4828580 2.5143201 2.5937245 2.6507594 2.6602591 2.7122991 2.7344641 2.7484462 2.7855806 2.7877108 2.8618454 2.8734970 2.8907936 2.9436551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4672.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4088.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2783.709 Mflops Seclr4(Backtransform (CPU)) : 0.030 1188.691 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.42857 30 MATRIX SIZE 626 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608447 -3.1606756 -3.1582639 -3.1575372 -3.1464921 -3.1462774 -3.1427799 -3.1419874 -3.1411553 -3.1409504 -3.1405783 -3.1402708 -0.0815987 -0.0132012 0.2414330 0.2755167 0.3601989 0.3830606 0.4427393 0.4500636 0.5074927 0.5209774 0.5533289 0.5641637 0.5719955 0.5810498 0.5859965 0.5908524 0.6102439 0.6267524 0.6461501 0.6617302 0.7035997 0.7085331 0.7337573 0.7377157 0.7504147 0.7570783 0.8609148 0.8789726 0.9051038 0.9227045 1.0575552 1.0668046 1.0998981 1.1155698 1.1353639 1.2109004 1.2323651 1.2442506 1.2831491 1.3306591 1.3962529 1.4980722 1.5522156 1.5664303 1.6617564 1.6978779 1.7803000 1.8106812 1.8472371 1.8768819 1.9535001 1.9725036 1.9843957 2.0310694 2.0458259 2.0976756 2.1600237 2.1681882 2.2140750 2.2282570 2.3180659 2.3550430 2.3768355 2.4155774 2.4498289 2.4623662 2.5195348 2.5715976 2.6452968 2.6606911 2.7193327 2.7297122 2.7527474 2.7768448 2.8003686 2.8462426 2.9102872 2.9227424 2.9629719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4167.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 2778.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 1203.930 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.09524 0.47619 31 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607994 -3.1607436 -3.1580148 -3.1577714 -3.1464474 -3.1463734 -3.1425005 -3.1422395 -3.1410945 -3.1410247 -3.1404623 -3.1403572 -0.0604003 -0.0375259 0.2531751 0.2648596 0.3683452 0.3763417 0.4436334 0.4460884 0.5141167 0.5192405 0.5549347 0.5593061 0.5762342 0.5801749 0.5852500 0.5862347 0.6160049 0.6218505 0.6515364 0.6567427 0.7048749 0.7065191 0.7358067 0.7372803 0.7505212 0.7530433 0.8652994 0.8713244 0.9092778 0.9151884 1.0713434 1.0832804 1.0893542 1.1023458 1.1633949 1.1950301 1.2388118 1.2510359 1.2766403 1.2993333 1.4295130 1.4695133 1.5777518 1.5808607 1.6675428 1.6768729 1.7891321 1.8029773 1.8570980 1.8744460 1.9694927 1.9810075 1.9971492 2.0104739 2.0464223 2.0689648 2.1549457 2.1578950 2.2128355 2.2170575 2.3287610 2.3452353 2.3829300 2.3983438 2.4467068 2.4499325 2.5329268 2.5508303 2.6465032 2.6533288 2.7257944 2.7300085 2.7553985 2.7651065 2.8144306 2.8294320 2.9416249 2.9443864 2.9938374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4539.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4144.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2763.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 1178.827 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.14286 0.04762 32 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607136 -3.1603436 -3.1596995 -3.1564730 -3.1460594 -3.1455272 -3.1445132 -3.1416423 -3.1414983 -3.1405715 -3.1405069 -3.1401889 -0.1693674 0.1407260 0.2055322 0.2528936 0.3660811 0.4109763 0.4481620 0.4577450 0.4935205 0.5341221 0.5525772 0.5597214 0.5669253 0.5726569 0.5756047 0.5773015 0.6052918 0.6161037 0.6349634 0.7062061 0.7106700 0.7273348 0.7306142 0.7369371 0.7676904 0.7821440 0.8145203 0.9284135 0.9445491 0.9741239 0.9794335 1.0283695 1.0701900 1.0951094 1.0995885 1.1959809 1.2062325 1.2796338 1.3121479 1.3419175 1.3614017 1.3959070 1.4649485 1.5407920 1.5891565 1.6272562 1.6583211 1.7793062 1.8663875 1.9708974 2.0036697 2.0377052 2.0726500 2.1298950 2.1472813 2.1707700 2.2282379 2.2332809 2.2649953 2.3332100 2.3697197 2.4166176 2.4287837 2.4768338 2.4922107 2.5226061 2.5603787 2.5618155 2.6245475 2.6718561 2.7042300 2.7234989 2.7695385 2.8119721 2.8196554 2.8802964 2.9056811 2.9277516 2.9535217 2.9584118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4561.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4164.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2776.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 1182.632 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.14286 0.09524 33 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607634 -3.1603115 -3.1596410 -3.1565218 -3.1461555 -3.1454938 -3.1444608 -3.1415974 -3.1414585 -3.1406713 -3.1405326 -3.1401367 -0.1657424 0.1380384 0.1946721 0.2609980 0.3628658 0.4145442 0.4419976 0.4544289 0.4991871 0.5345319 0.5488913 0.5632232 0.5697774 0.5733756 0.5756021 0.5798897 0.6036764 0.6160849 0.6379941 0.7041643 0.7103654 0.7251649 0.7297747 0.7374474 0.7655959 0.7844146 0.8156648 0.9221803 0.9396908 0.9757275 0.9830960 1.0130090 1.0730169 1.0976147 1.1217469 1.1960191 1.2039412 1.2556011 1.3086373 1.3378216 1.3940478 1.4169660 1.4864193 1.5222322 1.5591063 1.6556082 1.6907374 1.7754654 1.8423140 1.9525656 1.9756920 2.0416325 2.0694254 2.1102416 2.1522731 2.1628136 2.2369590 2.2544066 2.2620493 2.3273644 2.3714746 2.3930641 2.4325344 2.4522215 2.5000323 2.5426131 2.5525298 2.5741099 2.6089252 2.6804745 2.6940750 2.7364261 2.7717203 2.8075102 2.8311522 2.8806946 2.8914983 2.9152084 2.9282856 2.9522923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 617 128 allocate hpanel 1.2 MB dimensions 617 128 allocate spanelus 1.2 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 617 4 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) 84 allocate YL 0.6 MB dimensions 15 617 4 allocate phsc 0.0 MB dimensions 617 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) : 0.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4270.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2723.306 Mflops Seclr4(Backtransform (CPU)) : 0.030 1180.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.14286 0.14286 34 MATRIX SIZE 617 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608164 -3.1602950 -3.1595363 -3.1565979 -3.1462604 -3.1455083 -3.1443509 -3.1415482 -3.1413791 -3.1408031 -3.1405625 -3.1400876 -0.1597202 0.1301059 0.1857015 0.2695907 0.3594414 0.4180248 0.4278066 0.4612792 0.4993909 0.5370404 0.5437477 0.5684073 0.5721863 0.5742248 0.5760257 0.5843269 0.6021001 0.6165640 0.6413935 0.7024105 0.7067228 0.7223794 0.7289990 0.7381222 0.7629748 0.7846267 0.8211726 0.9177203 0.9324451 0.9717674 0.9828675 1.0046691 1.0831568 1.0997340 1.1418233 1.1948051 1.2007195 1.2332995 1.3147627 1.3384595 1.4197426 1.4456142 1.4954873 1.5286330 1.5361973 1.6855273 1.7149328 1.7581489 1.8252781 1.9336713 1.9495043 2.0336944 2.0647000 2.0807355 2.1491230 2.1646515 2.2185930 2.2664043 2.2681426 2.3321780 2.3741999 2.3837592 2.4086688 2.4450497 2.4983757 2.5288713 2.5665797 2.5928732 2.6126385 2.6751229 2.6901902 2.7357511 2.7726181 2.7978659 2.8439438 2.8634205 2.8777611 2.8990319 2.9205091 2.9567647 2.9924339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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) : 0.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4185.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2790.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 1199.340 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.14286 0.19048 35 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608603 -3.1603099 -3.1593910 -3.1567060 -3.1463601 -3.1455819 -3.1441825 -3.1415084 -3.1412753 -3.1409420 -3.1406033 -3.1400537 -0.1513317 0.1144481 0.1830778 0.2773857 0.3565363 0.4093583 0.4272096 0.4687645 0.4951612 0.5374199 0.5409840 0.5720102 0.5732402 0.5756535 0.5778971 0.5903932 0.6014928 0.6175624 0.6441687 0.6994989 0.7013683 0.7193321 0.7283031 0.7385640 0.7601317 0.7818299 0.8312632 0.9142308 0.9267936 0.9622786 0.9800663 1.0043762 1.0856401 1.1151770 1.1547047 1.1809756 1.2041356 1.2219546 1.3284788 1.3491530 1.4185930 1.4795557 1.4923878 1.5355438 1.5570770 1.6956528 1.7108276 1.7594810 1.8253818 1.9147887 1.9343755 2.0124422 2.0318493 2.0803714 2.1351766 2.1634463 2.2023603 2.2576310 2.2738462 2.3235548 2.3595327 2.3758991 2.4127345 2.4383770 2.4955471 2.5160321 2.5807926 2.5974198 2.6304983 2.6662673 2.6939476 2.7226503 2.7726496 2.7839368 2.8158269 2.8479536 2.8836184 2.9021924 2.9182458 2.9562073 2.9926179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7944.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4888.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 1768.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14286 0.23810 36 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608854 -3.1603480 -3.1592081 -3.1568388 -3.1464377 -3.1456943 -3.1439677 -3.1414833 -3.1412198 -3.1410083 -3.1406502 -3.1400366 -0.1406200 0.0928822 0.1861659 0.2834088 0.3541955 0.3971794 0.4329887 0.4756531 0.4889574 0.5309958 0.5449086 0.5702308 0.5740431 0.5777705 0.5824356 0.5952887 0.6034795 0.6192048 0.6457581 0.6910183 0.7002838 0.7160034 0.7278248 0.7385390 0.7572109 0.7776479 0.8419164 0.9103061 0.9214326 0.9612755 0.9750626 1.0068376 1.0821524 1.1382677 1.1568310 1.1628253 1.2080111 1.2281296 1.3426119 1.3682494 1.4051086 1.4722323 1.5293740 1.5498726 1.5813404 1.6667169 1.7164648 1.7775119 1.8339085 1.9099102 1.9248376 1.9775226 1.9994113 2.0817149 2.1186230 2.1552649 2.1889320 2.2519183 2.2736358 2.2986859 2.3234078 2.3747493 2.4198594 2.4298800 2.4883838 2.5126349 2.5950217 2.6138269 2.6221558 2.6702814 2.6886916 2.7182850 2.7598605 2.7780321 2.7958051 2.8361961 2.8720047 2.8937978 2.9476584 2.9512729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10541.185 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7905.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4865.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 1762.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14286 0.28571 37 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608934 -3.1604029 -3.1590002 -3.1569970 -3.1464895 -3.1458283 -3.1437251 -3.1415309 -3.1412619 -3.1409111 -3.1407021 -3.1400397 -0.1276439 0.0683474 0.1928756 0.2861199 0.3526748 0.3884031 0.4389576 0.4782983 0.4854198 0.5253643 0.5481993 0.5679612 0.5733065 0.5792346 0.5874403 0.5966105 0.6076008 0.6222103 0.6458662 0.6821630 0.6997929 0.7125996 0.7277390 0.7382482 0.7542014 0.7732626 0.8493433 0.9078837 0.9114165 0.9675590 0.9772439 1.0110587 1.0803081 1.1347819 1.1429284 1.1779877 1.2188171 1.2417816 1.3460747 1.3747345 1.4096635 1.4709768 1.5296946 1.5739751 1.6014948 1.6737752 1.7034166 1.7943992 1.8488627 1.9036653 1.9237967 1.9478901 1.9721056 2.0707953 2.1065111 2.1412747 2.1805889 2.2435444 2.2641027 2.2746667 2.2963641 2.3698326 2.4038486 2.4253559 2.4771531 2.5112943 2.5781934 2.6255151 2.6521699 2.6613353 2.6761920 2.7225830 2.7479404 2.7723716 2.7980121 2.8381837 2.8573360 2.8796081 2.9555927 2.9795395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8666.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 3498.040 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14286 0.33333 38 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608829 -3.1604706 -3.1587764 -3.1571785 -3.1465160 -3.1459705 -3.1434635 -3.1416905 -3.1412484 -3.1408082 -3.1407241 -3.1400631 -0.1124788 0.0426869 0.2019835 0.2837511 0.3532776 0.3833742 0.4439427 0.4718689 0.4902283 0.5216022 0.5498849 0.5659385 0.5721106 0.5806091 0.5906518 0.5977399 0.6089739 0.6268402 0.6449023 0.6742765 0.6997909 0.7094777 0.7282838 0.7380470 0.7512973 0.7689771 0.8532948 0.8995724 0.9083259 0.9585720 1.0040838 1.0170767 1.0821182 1.1183556 1.1264879 1.2049233 1.2341870 1.2581628 1.3353074 1.3613721 1.4313686 1.4836428 1.5004670 1.5940508 1.6228143 1.6975326 1.7029396 1.8047667 1.8515791 1.8863625 1.9153077 1.9447846 1.9700262 2.0504576 2.0844187 2.1330418 2.1745392 2.2204241 2.2470817 2.2618793 2.2872319 2.3581440 2.3918342 2.4125834 2.4667418 2.5089876 2.5482302 2.6211985 2.6422214 2.6719739 2.6978321 2.7198174 2.7381286 2.7856029 2.8049188 2.8467503 2.8522803 2.8684708 2.9702860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1760.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14286 0.38095 39 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608550 -3.1605450 -3.1585416 -3.1573804 -3.1465138 -3.1461081 -3.1431944 -3.1419059 -3.1411967 -3.1408489 -3.1406078 -3.1401068 -0.0952200 0.0169589 0.2128478 0.2760472 0.3569640 0.3805859 0.4471731 0.4644613 0.4964638 0.5198908 0.5495466 0.5631844 0.5726494 0.5818300 0.5910216 0.5994820 0.6087249 0.6296412 0.6451253 0.6678337 0.7002013 0.7068306 0.7295278 0.7379411 0.7491704 0.7646220 0.8559053 0.8884122 0.9112193 0.9489066 1.0244291 1.0334518 1.0839762 1.1076762 1.1139469 1.2271962 1.2508081 1.2684131 1.3253425 1.3440097 1.4211759 1.4957126 1.5186163 1.5700462 1.6578814 1.7054141 1.7349481 1.8047100 1.8342971 1.8606850 1.9374861 1.9442444 1.9855733 2.0293968 2.0530057 2.1194713 2.1731360 2.1923382 2.2401543 2.2445050 2.2928140 2.3479818 2.3735115 2.4019224 2.4592109 2.5067571 2.5223355 2.6011006 2.6310045 2.6667152 2.7118440 2.7270602 2.7463291 2.8029746 2.8058856 2.8413435 2.8590375 2.8925397 2.9878529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.724 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.14286 0.42857 40 MATRIX SIZE 631 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608136 -3.1606231 -3.1583043 -3.1575987 -3.1464837 -3.1462347 -3.1429256 -3.1421482 -3.1411340 -3.1409193 -3.1404816 -3.1401735 -0.0759876 -0.0081692 0.2250360 0.2646941 0.3628143 0.3780746 0.4488884 0.4579500 0.5033443 0.5187172 0.5487848 0.5586981 0.5757922 0.5826391 0.5904474 0.5972086 0.6118004 0.6276601 0.6485552 0.6625885 0.7008684 0.7046813 0.7313247 0.7372401 0.7490532 0.7600380 0.8590874 0.8785458 0.9161109 0.9393567 1.0341829 1.0552362 1.0735682 1.0955485 1.1322414 1.2379875 1.2576463 1.2694838 1.3229269 1.3290894 1.4074996 1.5000833 1.5445521 1.5589552 1.6857984 1.7029419 1.7554075 1.7969919 1.8228652 1.8532741 1.9473985 1.9686440 1.9891150 2.0134343 2.0267914 2.0954021 2.1685520 2.1775570 2.2328057 2.2384336 2.2998771 2.3473935 2.3509182 2.3903366 2.4559712 2.4875165 2.5248070 2.5806329 2.6222325 2.6502390 2.7237976 2.7418954 2.7507605 2.7950158 2.8127320 2.8297638 2.8967817 2.9295525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.010 3549.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14286 0.47619 41 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607570 -3.1606941 -3.1580630 -3.1578255 -3.1464243 -3.1463410 -3.1426554 -3.1423987 -3.1410630 -3.1409902 -3.1403597 -3.1402573 -0.0549308 -0.0322418 0.2381364 0.2516219 0.3691096 0.3744070 0.4504125 0.4531959 0.5102448 0.5157556 0.5500083 0.5537506 0.5797973 0.5823632 0.5906081 0.5930038 0.6172349 0.6228959 0.6532739 0.6579344 0.7018292 0.7030597 0.7334517 0.7355803 0.7514568 0.7554488 0.8638088 0.8703009 0.9226248 0.9304778 1.0457273 1.0588325 1.0704682 1.0827755 1.1693730 1.2096145 1.2695095 1.2781401 1.3119335 1.3185428 1.4274701 1.4651346 1.5674612 1.5737247 1.6921761 1.6957454 1.7639606 1.7820110 1.8377176 1.8520188 1.9585273 1.9699861 1.9890583 1.9997313 2.0341592 2.0649754 2.1658390 2.1714959 2.2319153 2.2347831 2.3102540 2.3272935 2.3596743 2.3752896 2.4587658 2.4692152 2.5400344 2.5596882 2.6232718 2.6337604 2.7362997 2.7461789 2.7604254 2.7790362 2.8167722 2.8217491 2.9398210 2.9573310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4776.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 1785.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.19048 0.04762 42 MATRIX SIZE 623 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607917 -3.1603905 -3.1594826 -3.1565827 -3.1462074 -3.1456510 -3.1442204 -3.1416200 -3.1413714 -3.1406856 -3.1405811 -3.1401757 -0.1609245 0.1161171 0.2102410 0.2641983 0.3591821 0.4138540 0.4454093 0.4597700 0.4852561 0.5294442 0.5594714 0.5641444 0.5710529 0.5726628 0.5765856 0.5802394 0.6058850 0.6152870 0.6382700 0.6986057 0.7075754 0.7249996 0.7305741 0.7392150 0.7642975 0.7788671 0.8286082 0.9191440 0.9334929 0.9574354 0.9727607 1.0368108 1.0744399 1.1096231 1.1184396 1.1942807 1.2159178 1.2690921 1.3177158 1.3345371 1.3467920 1.4280836 1.4533786 1.5656051 1.6130811 1.6560005 1.6793517 1.7572874 1.8655052 1.9409844 1.9779606 2.0180379 2.0666052 2.1171449 2.1298285 2.1594100 2.2024075 2.2362851 2.2760469 2.3369318 2.3575749 2.3914245 2.4329424 2.4715221 2.4962333 2.5222924 2.5614543 2.5778460 2.6276104 2.6723116 2.6986001 2.7223869 2.7471381 2.7908579 2.8107824 2.8593830 2.9072170 2.9274696 2.9412098 2.9735640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10798.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7476.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 3621.197 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19048 0.09524 43 MATRIX SIZE 624 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608251 -3.1603488 -3.1594508 -3.1566301 -3.1462790 -3.1456042 -3.1442158 -3.1415712 -3.1413343 -3.1408051 -3.1405851 -3.1401172 -0.1573196 0.1161533 0.1975533 0.2707366 0.3579613 0.4131964 0.4373959 0.4589721 0.4939344 0.5295157 0.5564786 0.5651637 0.5716679 0.5751506 0.5768893 0.5836090 0.6048247 0.6156231 0.6407572 0.6977554 0.7071729 0.7224994 0.7293635 0.7389193 0.7626935 0.7813570 0.8272225 0.9171501 0.9312987 0.9604592 0.9773131 1.0189180 1.0717362 1.1219905 1.1358469 1.1961456 1.2029771 1.2362888 1.3227741 1.3416521 1.3851691 1.4427815 1.4766454 1.5435594 1.5863775 1.6745866 1.7037027 1.7619044 1.8459922 1.9198032 1.9514229 2.0277038 2.0615805 2.1060787 2.1245849 2.1443975 2.2364507 2.2439931 2.2623354 2.3307282 2.3562365 2.3946419 2.4156013 2.4409914 2.5016174 2.5507075 2.5599031 2.5761570 2.6213039 2.6761477 2.6953649 2.7287346 2.7596588 2.7957346 2.8145734 2.8548510 2.8833450 2.9226103 2.9443110 2.9526771 2.9842699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3598.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19048 0.14286 44 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608602 -3.1603095 -3.1593893 -3.1567063 -3.1463596 -3.1455804 -3.1441813 -3.1415088 -3.1412755 -3.1409423 -3.1406028 -3.1400557 -0.1513317 0.1144544 0.1830207 0.2775252 0.3567405 0.4070838 0.4318810 0.4631334 0.4983537 0.5307847 0.5502873 0.5695143 0.5719685 0.5762776 0.5788684 0.5886772 0.6036080 0.6167305 0.6436743 0.6968496 0.7047146 0.7188737 0.7281551 0.7385829 0.7602698 0.7824453 0.8294245 0.9184727 0.9253275 0.9606746 0.9802000 1.0059547 1.0783953 1.1201887 1.1583208 1.1810308 1.2073922 1.2118393 1.3333584 1.3509188 1.4200237 1.4719666 1.4987674 1.5254786 1.5630073 1.6912953 1.7239055 1.7503660 1.8323594 1.8995092 1.9286607 2.0286414 2.0628284 2.0712283 2.1194351 2.1443186 2.2196218 2.2483777 2.2704396 2.3305466 2.3652387 2.3874786 2.3969002 2.4206366 2.4943625 2.5440650 2.5814032 2.5864177 2.6283044 2.6680524 2.7009805 2.7213556 2.7687405 2.7857998 2.8345521 2.8482509 2.8625783 2.9085745 2.9239189 2.9560122 2.9691458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1793.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.19048 0.19048 45 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608839 -3.1602935 -3.1592891 -3.1568109 -3.1464326 -3.1456043 -3.1440982 -3.1414469 -3.1412681 -3.1410134 -3.1406306 -3.1400067 -0.1429920 0.1076054 0.1721706 0.2829749 0.3558126 0.3958465 0.4332373 0.4680242 0.4984977 0.5333025 0.5432864 0.5707328 0.5739540 0.5771706 0.5820903 0.5952082 0.6026049 0.6187021 0.6461703 0.6959449 0.6994795 0.7150780 0.7270482 0.7382863 0.7571881 0.7808087 0.8364259 0.9189844 0.9226246 0.9563369 0.9775521 1.0032275 1.0915788 1.1155567 1.1593151 1.1636185 1.2039390 1.2253988 1.3497260 1.3642884 1.4406934 1.4965283 1.5122798 1.5252197 1.5608519 1.6963294 1.7142923 1.7401060 1.8358534 1.8850674 1.9208022 2.0155517 2.0312659 2.0718318 2.1077386 2.1416874 2.1975988 2.2422183 2.2655834 2.3348488 2.3478300 2.3726108 2.3926039 2.4261531 2.4817149 2.5332331 2.5927691 2.6081751 2.6338752 2.6734958 2.6986476 2.7060637 2.7652068 2.7828212 2.8149482 2.8388531 2.8745373 2.8941956 2.9131974 2.9603659 2.9906571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8750.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4583.654 Mflops Seclr4(Backtransform (CPU)) : 0.010 3559.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19048 0.23810 46 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608944 -3.1603059 -3.1591533 -3.1569422 -3.1464880 -3.1456807 -3.1439612 -3.1414440 -3.1413518 -3.1409290 -3.1406676 -3.1399743 -0.1323456 0.0928030 0.1691095 0.2855812 0.3550891 0.3857753 0.4373371 0.4723992 0.4961724 0.5322989 0.5401143 0.5688993 0.5754533 0.5783067 0.5867624 0.6012381 0.6027476 0.6215813 0.6476585 0.6911480 0.6962457 0.7113796 0.7261388 0.7380479 0.7536966 0.7778001 0.8444061 0.9147677 0.9232585 0.9570574 0.9750277 1.0044519 1.0917644 1.1227340 1.1397068 1.1533895 1.2204830 1.2428265 1.3685542 1.3807533 1.4389722 1.4873948 1.5325736 1.5527217 1.5829538 1.6632413 1.7155925 1.7320746 1.8479456 1.8780352 1.9303844 1.9867856 1.9963465 2.0801754 2.0898829 2.1370691 2.1762569 2.2422699 2.2528957 2.3050878 2.3265153 2.3639011 2.3922368 2.4300101 2.4750247 2.5246850 2.6115518 2.6207421 2.6331316 2.6650544 2.6961388 2.7119170 2.7507098 2.7779634 2.7957245 2.8317127 2.8704107 2.8841647 2.9355578 2.9766832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8708.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1773.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19048 0.28571 47 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608860 -3.1603448 -3.1589819 -3.1570972 -3.1465197 -3.1457913 -3.1437786 -3.1416305 -3.1413039 -3.1407953 -3.1407054 -3.1399620 -0.1194528 0.0718416 0.1729630 0.2834947 0.3550573 0.3799683 0.4420527 0.4755444 0.4932901 0.5258675 0.5425032 0.5662867 0.5754453 0.5797554 0.5915911 0.6008582 0.6081019 0.6254297 0.6478559 0.6829432 0.6960660 0.7078467 0.7256559 0.7378553 0.7503061 0.7747261 0.8494922 0.9108953 0.9175528 0.9719234 0.9740215 1.0077037 1.0830416 1.1134662 1.1218182 1.1731743 1.2398282 1.2600420 1.3722203 1.3995474 1.4361461 1.4791307 1.5340050 1.5866899 1.6036626 1.6544276 1.6947963 1.7427322 1.8465927 1.8904329 1.9304032 1.9644810 1.9706436 2.0636033 2.0825179 2.1325412 2.1647415 2.2361584 2.2468357 2.2675908 2.3031324 2.3565744 2.3878326 2.4118460 2.4764195 2.5199715 2.6011773 2.6268029 2.6452052 2.6584476 2.6952784 2.7234079 2.7407480 2.7589206 2.8075488 2.8389383 2.8532922 2.8789917 2.9643628 2.9932219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6510.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1777.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.19048 0.33333 48 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608622 -3.1604038 -3.1587873 -3.1572743 -3.1465284 -3.1459216 -3.1435660 -3.1418545 -3.1412393 -3.1407740 -3.1406305 -3.1399742 -0.1043924 0.0479819 0.1811256 0.2757983 0.3571255 0.3780003 0.4462695 0.4758408 0.4922856 0.5203332 0.5442025 0.5629365 0.5755452 0.5814931 0.5947330 0.6015000 0.6108358 0.6294155 0.6473514 0.6751914 0.6962858 0.7047169 0.7257699 0.7374720 0.7479502 0.7716556 0.8517043 0.8998147 0.9195357 0.9690118 0.9932381 1.0176548 1.0740125 1.1002915 1.1057953 1.2068923 1.2590877 1.2759792 1.3543672 1.4026481 1.4458480 1.4883200 1.5144779 1.5929202 1.6229999 1.6778878 1.6950479 1.7565825 1.8314825 1.8849603 1.9309737 1.9355911 1.9876186 2.0364525 2.0634781 2.1327707 2.1651877 2.2118776 2.2430801 2.2496503 2.2831309 2.3407178 2.3817505 2.3915186 2.4739784 2.5159746 2.5801045 2.6070850 2.6444699 2.6735481 2.6981120 2.7115164 2.7436597 2.7862570 2.8156199 2.8420663 2.8545124 2.8747885 2.9938811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 1774.728 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.19048 0.38095 49 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608216 -3.1604760 -3.1585753 -3.1574710 -3.1465094 -3.1460555 -3.1433326 -3.1420932 -3.1411701 -3.1408286 -3.1404920 -3.1400081 -0.0872646 0.0232455 0.1920226 0.2637031 0.3615736 0.3777638 0.4494919 0.4718610 0.4952935 0.5168888 0.5442723 0.5584169 0.5772989 0.5832686 0.5950373 0.6040679 0.6112718 0.6308938 0.6481914 0.6686889 0.6967027 0.7021981 0.7265637 0.7362519 0.7478895 0.7682229 0.8532764 0.8879174 0.9250948 0.9636846 1.0043292 1.0365885 1.0619459 1.0891672 1.1063927 1.2403112 1.2779743 1.2858402 1.3319216 1.3872379 1.4423160 1.5051321 1.5218959 1.5594881 1.6566297 1.7012366 1.7202473 1.7677429 1.8129917 1.8536569 1.9176887 1.9624336 1.9985160 2.0096865 2.0352573 2.1284970 2.1690690 2.1880189 2.2321209 2.2482813 2.2753843 2.3242206 2.3568046 2.3884897 2.4694089 2.5086689 2.5640643 2.5878088 2.6274511 2.6671256 2.6949238 2.7302305 2.7543767 2.8140905 2.8210998 2.8460372 2.8568053 2.8953213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3560.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19048 0.42857 50 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607672 -3.1605525 -3.1583526 -3.1576800 -3.1464632 -3.1461837 -3.1430872 -3.1423372 -3.1411002 -3.1408913 -3.1403594 -3.1400641 -0.0681967 -0.0012782 0.2048296 0.2492556 0.3671208 0.3774232 0.4521420 0.4657235 0.5009080 0.5146414 0.5438041 0.5529930 0.5805521 0.5847477 0.5947772 0.6033802 0.6137562 0.6285717 0.6513517 0.6635280 0.6972248 0.7002987 0.7279297 0.7341632 0.7504024 0.7640962 0.8560962 0.8771629 0.9322907 0.9567321 1.0126446 1.0468219 1.0508963 1.0770160 1.1336468 1.2561434 1.2781297 1.2945815 1.3329055 1.3681076 1.4274623 1.4988274 1.5407062 1.5564399 1.6894537 1.7071355 1.7368273 1.7721111 1.7993769 1.8386653 1.9197696 1.9760538 1.9838897 2.0060344 2.0149986 2.1083872 2.1685409 2.1819251 2.2320902 2.2491027 2.2719473 2.3065311 2.3437818 2.3798857 2.4670342 2.4956168 2.5570848 2.5816862 2.6073820 2.6411660 2.7132954 2.7514788 2.7538442 2.8075058 2.8332047 2.8482522 2.8834066 2.9348350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.19048 0.47619 51 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607008 -3.1606276 -3.1581260 -3.1579002 -3.1463918 -3.1462979 -3.1428339 -3.1425816 -3.1410287 -3.1409597 -3.1402408 -3.1401425 -0.0473532 -0.0249498 0.2190025 0.2340279 0.3722140 0.3757520 0.4552867 0.4598110 0.5069457 0.5117150 0.5446753 0.5479242 0.5837121 0.5851894 0.5959760 0.5994505 0.6187912 0.6240970 0.6552895 0.6592677 0.6979312 0.6989089 0.7297392 0.7318749 0.7545502 0.7593704 0.8609947 0.8680736 0.9403761 0.9487334 1.0222202 1.0338265 1.0587384 1.0669983 1.1748369 1.2196063 1.2939791 1.3020400 1.3448111 1.3530987 1.4313477 1.4602637 1.5635613 1.5705079 1.7069044 1.7155529 1.7305481 1.7525415 1.8175320 1.8333981 1.9380848 1.9573980 1.9757144 1.9823622 2.0442101 2.0776495 2.1726189 2.1780432 2.2420618 2.2500319 2.2716160 2.2850720 2.3502347 2.3652696 2.4703915 2.4807698 2.5618697 2.5745752 2.6033610 2.6186968 2.7301393 2.7442578 2.7733718 2.7932760 2.8383071 2.8435897 2.9259082 2.9629228 2.9915652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3547.897 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23810 0.04762 52 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608469 -3.1604461 -3.1592489 -3.1567184 -3.1463267 -3.1457883 -3.1439142 -3.1415965 -3.1412280 -3.1408167 -3.1406599 -3.1401746 -0.1501408 0.0899332 0.2163952 0.2744772 0.3537002 0.4147278 0.4381100 0.4627942 0.4838331 0.5237354 0.5619328 0.5683512 0.5708663 0.5754733 0.5792334 0.5839316 0.6092240 0.6139356 0.6399889 0.6894525 0.7057174 0.7222907 0.7307197 0.7393777 0.7617568 0.7747508 0.8421301 0.9122913 0.9237144 0.9426593 0.9712171 1.0459295 1.0793738 1.1195756 1.1393102 1.1964456 1.2183685 1.2526092 1.3059190 1.3298614 1.3618359 1.4414967 1.4808023 1.5676214 1.6125372 1.6799856 1.7139795 1.7649787 1.8636940 1.9169448 1.9466182 1.9905836 2.0698994 2.0980717 2.1181811 2.1379261 2.1909210 2.2282218 2.2762959 2.3228261 2.3399137 2.3610620 2.4443616 2.4581060 2.5055586 2.5399516 2.5471431 2.5826878 2.6175910 2.6818022 2.6930453 2.7272911 2.7412414 2.7768962 2.8049855 2.8434186 2.8906614 2.8974817 2.9524730 2.9884551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3586.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23810 0.09524 53 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608674 -3.1604004 -3.1592350 -3.1567647 -3.1463780 -3.1457376 -3.1439431 -3.1415462 -3.1411984 -3.1409430 -3.1406447 -3.1401111 -0.1465628 0.0913268 0.2031497 0.2792986 0.3539520 0.4072988 0.4376914 0.4605730 0.4919729 0.5240628 0.5616845 0.5671619 0.5704701 0.5764664 0.5813262 0.5868610 0.6080931 0.6154130 0.6419743 0.6893554 0.7051694 0.7195339 0.7292019 0.7389880 0.7601287 0.7769392 0.8386522 0.9127811 0.9271833 0.9477670 0.9729622 1.0264878 1.0714848 1.1438432 1.1503402 1.1870918 1.2017170 1.2267911 1.3283996 1.3555846 1.3784396 1.4497559 1.5010662 1.5577094 1.5963205 1.6708323 1.7305376 1.7741227 1.8537849 1.8909928 1.9260197 2.0023905 2.0638132 2.0959808 2.1048476 2.1227761 2.2215358 2.2398262 2.2534820 2.3117889 2.3437287 2.3621518 2.4258735 2.4382556 2.5086743 2.5450927 2.5561346 2.5901348 2.6287574 2.6750515 2.6877642 2.7372901 2.7475881 2.7807241 2.8101719 2.8357323 2.8748360 2.9030254 2.9452384 2.9694536 2.9883340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7944.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 3574.920 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23810 0.14286 54 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608852 -3.1603475 -3.1592057 -3.1568400 -3.1464372 -3.1456916 -3.1439665 -3.1414843 -3.1412191 -3.1410097 -3.1406491 -3.1400386 -0.1406203 0.0928860 0.1860425 0.2837235 0.3545162 0.3967308 0.4374165 0.4622678 0.4979237 0.5249594 0.5557326 0.5699361 0.5709450 0.5775811 0.5841795 0.5911732 0.6068214 0.6179046 0.6443723 0.6892629 0.7032901 0.7153659 0.7275288 0.7384720 0.7574076 0.7782327 0.8389196 0.9141388 0.9276756 0.9516196 0.9770377 1.0104015 1.0718940 1.1459303 1.1576319 1.1694253 1.1969657 1.2252579 1.3514246 1.3674657 1.4123866 1.4690048 1.5205810 1.5437358 1.5854955 1.6638632 1.7349413 1.7715433 1.8416544 1.8683869 1.9169300 2.0092355 2.0594416 2.0749972 2.0909006 2.1244089 2.2098957 2.2356874 2.2519944 2.3087377 2.3514705 2.3685902 2.3873177 2.4298018 2.4985231 2.5448364 2.5831239 2.5994872 2.6435703 2.6547864 2.6968880 2.7263155 2.7582506 2.7725087 2.8261190 2.8326154 2.8656349 2.9000656 2.9369838 2.9430212 2.9834535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3559.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23810 0.19048 55 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608936 -3.1603060 -3.1591520 -3.1569429 -3.1464875 -3.1456794 -3.1439599 -3.1414450 -3.1413508 -3.1409298 -3.1406671 -3.1399762 -0.1323459 0.0928073 0.1690383 0.2857393 0.3552921 0.3863787 0.4385926 0.4651443 0.5009742 0.5267813 0.5479176 0.5693700 0.5730848 0.5800017 0.5875595 0.5968707 0.6057294 0.6212382 0.6465008 0.6891336 0.6992217 0.7108652 0.7259141 0.7379737 0.7537827 0.7777943 0.8435893 0.9143685 0.9317204 0.9482036 0.9777985 1.0054234 1.0821764 1.1312692 1.1440265 1.1487383 1.2169760 1.2430073 1.3735873 1.3810026 1.4434754 1.4938159 1.5167489 1.5435320 1.5923219 1.6625666 1.7077251 1.7529144 1.8412694 1.8568276 1.9281552 2.0061727 2.0308650 2.0678591 2.0852817 2.1217255 2.1822313 2.2247394 2.2452433 2.3190498 2.3334035 2.3539243 2.3794261 2.4356004 2.4810065 2.5433032 2.6032774 2.6136841 2.6412538 2.6585757 2.7013099 2.7105387 2.7453813 2.7838037 2.8188387 2.8328940 2.8765346 2.8810464 2.9195555 2.9584175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3616.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.23810 56 MATRIX SIZE 627 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608887 -3.1602896 -3.1590671 -3.1570714 -3.1465225 -3.1457132 -3.1439076 -3.1416039 -3.1413305 -3.1407981 -3.1406939 -3.1399299 -0.1217865 0.0874338 0.1571818 0.2834114 0.3562281 0.3796513 0.4409857 0.4680521 0.5017641 0.5279811 0.5405289 0.5671902 0.5744368 0.5820539 0.5921024 0.6026069 0.6053507 0.6251662 0.6478845 0.6881765 0.6938519 0.7067387 0.7244921 0.7375121 0.7499505 0.7766145 0.8484875 0.9139939 0.9343638 0.9480470 0.9752845 1.0088728 1.0923972 1.1148611 1.1262667 1.1378450 1.2416192 1.2651994 1.3947300 1.3967106 1.4582108 1.5005506 1.5184517 1.5590497 1.6139588 1.6559596 1.6827632 1.7168463 1.8329309 1.8749647 1.9455018 1.9892658 1.9974781 2.0600931 2.0820543 2.1201369 2.1521311 2.2202256 2.2381848 2.2942628 2.3239917 2.3321726 2.3741623 2.4485793 2.4657271 2.5374888 2.6104152 2.6300089 2.6361414 2.6586232 2.7004398 2.7188019 2.7377011 2.7777405 2.8067247 2.8331562 2.8609721 2.8923394 2.9297627 2.9863304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6667.920 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.28571 57 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608672 -3.1603037 -3.1589419 -3.1572229 -3.1465371 -3.1457876 -3.1437984 -3.1418283 -3.1412670 -3.1407293 -3.1406506 -3.1399020 -0.1090056 0.0737078 0.1545061 0.2755036 0.3581827 0.3775730 0.4438952 0.4709454 0.5013853 0.5236953 0.5381721 0.5637840 0.5756667 0.5835291 0.5966914 0.6035353 0.6093907 0.6291670 0.6484813 0.6829733 0.6917535 0.7030145 0.7234898 0.7366294 0.7472712 0.7754773 0.8502777 0.9101585 0.9299436 0.9635323 0.9739898 1.0162073 1.0808360 1.0996507 1.1122489 1.1565134 1.2650017 1.2864395 1.3947866 1.4207432 1.4661151 1.4849192 1.5360869 1.5826353 1.6202302 1.6428763 1.6892590 1.6920387 1.8204288 1.9011334 1.9379462 1.9613039 1.9918051 2.0406544 2.0727153 2.1286409 2.1311545 2.2107222 2.2405305 2.2579743 2.3035354 2.3210377 2.3710537 2.4178135 2.4808489 2.5319601 2.6012210 2.6132913 2.6543413 2.6643742 2.6939787 2.7345151 2.7459632 2.7565713 2.8103436 2.8401851 2.8552453 2.8946250 2.9557798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11007.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.33333 58 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608265 -3.1603437 -3.1587848 -3.1573926 -3.1465256 -3.1458895 -3.1436439 -3.1420635 -3.1411990 -3.1407701 -3.1404995 -3.1398982 -0.0940868 0.0536163 0.1597120 0.2627637 0.3621046 0.3783733 0.4467778 0.4736636 0.5002942 0.5164876 0.5388390 0.5591046 0.5774379 0.5852758 0.5987622 0.6053984 0.6127106 0.6320280 0.6491135 0.6757838 0.6918527 0.6998652 0.7230649 0.7346780 0.7472299 0.7741617 0.8498932 0.8992050 0.9335433 0.9716609 0.9807505 1.0290619 1.0640940 1.0845642 1.1030830 1.1913321 1.2864561 1.3042434 1.3732021 1.4383063 1.4689785 1.4899142 1.5323196 1.5859442 1.6122380 1.6567839 1.6941270 1.7147926 1.8111627 1.8865281 1.9284265 1.9485629 2.0048008 2.0131481 2.0510714 2.1290435 2.1414912 2.1916555 2.2307054 2.2472803 2.2880174 2.3008959 2.3720118 2.3836112 2.4836505 2.5293938 2.5792063 2.6075935 2.6416353 2.6653865 2.7029438 2.7247548 2.7504117 2.7907539 2.8142567 2.8535377 2.8618747 2.8918695 2.9832166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.38095 59 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607736 -3.1604030 -3.1586040 -3.1575817 -3.1464906 -3.1460097 -3.1434577 -3.1423016 -3.1411312 -3.1408181 -3.1403581 -3.1399185 -0.0771379 0.0307532 0.1696720 0.2471349 0.3674967 0.3799724 0.4496512 0.4744985 0.4990476 0.5117027 0.5389840 0.5532786 0.5802160 0.5874757 0.5982908 0.6091877 0.6136900 0.6322247 0.6510154 0.6692995 0.6922374 0.6974122 0.7232652 0.7320195 0.7497507 0.7721019 0.8498310 0.8865774 0.9410285 0.9709637 0.9900999 1.0347966 1.0567397 1.0724158 1.1085110 1.2292958 1.3053703 1.3099891 1.3498472 1.4295733 1.4653141 1.5142437 1.5300072 1.5487405 1.6374409 1.6858354 1.7033461 1.7422200 1.8038521 1.8525392 1.9025051 1.9775902 1.9821919 2.0091933 2.0251863 2.1415789 2.1439856 2.1727262 2.2143704 2.2520013 2.2763854 2.2860658 2.3505646 2.3752251 2.4793729 2.5193598 2.5713253 2.5942324 2.6138312 2.6695655 2.6925905 2.7411857 2.7619570 2.8061059 2.8390527 2.8628415 2.8766706 2.8977130 2.9956934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.42857 60 MATRIX SIZE 631 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607073 -3.1604757 -3.1584060 -3.1577821 -3.1464306 -3.1461334 -3.1432453 -3.1425446 -3.1410632 -3.1408720 -3.1402301 -3.1399613 -0.0583003 0.0072578 0.1825374 0.2303290 0.3730744 0.3809368 0.4531650 0.4709040 0.5004229 0.5095539 0.5386898 0.5470899 0.5836525 0.5893698 0.5981821 0.6089917 0.6163987 0.6298859 0.6539621 0.6642176 0.6927026 0.6956057 0.7240681 0.7294207 0.7539924 0.7688294 0.8519360 0.8747492 0.9497385 0.9689241 0.9964030 1.0235123 1.0574097 1.0637076 1.1379038 1.2571065 1.2888171 1.3190565 1.3557279 1.4115240 1.4533543 1.4940049 1.5437156 1.5569262 1.6653355 1.6951887 1.7196314 1.7667721 1.7828872 1.8336804 1.8960511 1.9590708 1.9782282 1.9985579 2.0269730 2.1195934 2.1614900 2.1738692 2.2048110 2.2511088 2.2582404 2.2862711 2.3363060 2.3697395 2.4775474 2.5039275 2.5626619 2.5843739 2.5979664 2.6512929 2.7075442 2.7542796 2.7675832 2.8126188 2.8547785 2.8740895 2.8841528 2.9341919 2.9766925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.23810 0.47619 61 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606324 -3.1605541 -3.1581995 -3.1579886 -3.1463495 -3.1462484 -3.1430176 -3.1427818 -3.1409945 -3.1409319 -3.1401199 -3.1400284 -0.0377623 -0.0157830 0.1973519 0.2134829 0.3776150 0.3802994 0.4580595 0.4644056 0.5041812 0.5075343 0.5392454 0.5419902 0.5868976 0.5891655 0.6006157 0.6049727 0.6212476 0.6259919 0.6571173 0.6603536 0.6933711 0.6943106 0.7253915 0.7271927 0.7591256 0.7643288 0.8569115 0.8646631 0.9581543 0.9648056 1.0029270 1.0117802 1.0569318 1.0586098 1.1805765 1.2264161 1.3047128 1.3202055 1.3752070 1.3945285 1.4464459 1.4598598 1.5639681 1.5702833 1.6855884 1.6962436 1.7297179 1.7522404 1.7937758 1.8188797 1.9114878 1.9397740 1.9649612 1.9812972 2.0563565 2.0883413 2.1774379 2.1782643 2.2062135 2.2260183 2.2673522 2.2777942 2.3432417 2.3578016 2.4813548 2.4906534 2.5570780 2.5656379 2.6112102 2.6301193 2.7272266 2.7438580 2.7874862 2.8056250 2.8628280 2.8709631 2.9106756 2.9421172 2.9858187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4776.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 1785.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.04762 62 MATRIX SIZE 623 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608810 -3.1605092 -3.1590044 -3.1568810 -3.1464164 -3.1459311 -3.1436022 -3.1415833 -3.1410822 -3.1409558 -3.1407415 -3.1401906 -0.1370733 0.0629996 0.2238285 0.2828814 0.3497866 0.4122052 0.4351962 0.4572530 0.4914175 0.5183447 0.5640606 0.5669140 0.5725734 0.5760953 0.5827430 0.5880906 0.6096118 0.6166925 0.6400920 0.6804778 0.7045411 0.7194297 0.7311652 0.7382857 0.7595708 0.7699806 0.8513054 0.9068313 0.9143093 0.9301579 0.9820236 1.0562275 1.0851668 1.1285856 1.1547503 1.1968543 1.2099777 1.2478913 1.2883456 1.3212403 1.3953880 1.4556912 1.5231992 1.5245451 1.6223444 1.7058256 1.7556948 1.7747714 1.8692730 1.8962560 1.9216604 1.9602872 2.0693120 2.0807145 2.1032695 2.1275893 2.1864096 2.2032411 2.2661297 2.2920115 2.3205576 2.3538579 2.4415209 2.4503162 2.5020221 2.5123163 2.5487907 2.5975208 2.6216011 2.6732096 2.6928199 2.7292504 2.7558641 2.7801492 2.8018538 2.8316086 2.8697129 2.8824166 2.9455161 2.9923988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 618 128 allocate hpanel 1.2 MB dimensions 618 128 allocate spanelus 1.2 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 618 4 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) 84 allocate YL 0.6 MB dimensions 15 618 4 allocate phsc 0.0 MB dimensions 618 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10490.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7867.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4662.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 3513.701 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28571 0.09524 63 MATRIX SIZE 618 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608894 -3.1604624 -3.1590027 -3.1569246 -3.1464505 -3.1458806 -3.1436557 -3.1415453 -3.1411330 -3.1409925 -3.1407106 -3.1401230 -0.1335293 0.0651357 0.2106573 0.2854775 0.3511373 0.4012136 0.4398090 0.4567717 0.4949297 0.5195486 0.5643510 0.5680947 0.5701193 0.5768761 0.5856619 0.5897843 0.6085953 0.6188373 0.6415983 0.6807476 0.7038869 0.7165268 0.7293871 0.7382390 0.7575756 0.7717387 0.8473702 0.9072355 0.9231642 0.9374255 0.9802679 1.0363108 1.0731098 1.1463168 1.1675228 1.1813144 1.1933104 1.2383724 1.3183342 1.3519082 1.4032496 1.4596326 1.5261737 1.5377215 1.6098449 1.6887922 1.7532680 1.7897809 1.8520309 1.8768866 1.9152107 1.9714991 2.0601018 2.0764649 2.0984993 2.1106830 2.2072464 2.2129222 2.2516899 2.2780288 2.3269959 2.3459351 2.4104121 2.4525134 2.5059917 2.5236896 2.5551434 2.6042568 2.6260535 2.6699356 2.6953897 2.7339778 2.7563272 2.7795307 2.8034050 2.8285140 2.8739642 2.8847449 2.9212709 2.9858885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10541.185 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7905.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4684.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 1762.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28571 0.14286 64 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608934 -3.1604024 -3.1589985 -3.1569983 -3.1464890 -3.1458267 -3.1437243 -3.1415318 -3.1412610 -3.1409132 -3.1407011 -3.1400418 -0.1276448 0.0683455 0.1926787 0.2864728 0.3531992 0.3904396 0.4415171 0.4581756 0.4990523 0.5207958 0.5594105 0.5693035 0.5705136 0.5791869 0.5895403 0.5926041 0.6076193 0.6219425 0.6434763 0.6811852 0.7022122 0.7121219 0.7272601 0.7379835 0.7543101 0.7730961 0.8476525 0.9080057 0.9254351 0.9518381 0.9783030 1.0192099 1.0679610 1.1347613 1.1513206 1.1814869 1.2078030 1.2417100 1.3503122 1.3788500 1.4215143 1.4679797 1.5296492 1.5473053 1.6062922 1.6692961 1.7345641 1.7973033 1.8310334 1.8526104 1.9269494 1.9793236 2.0527759 2.0672923 2.0809021 2.1120293 2.1920736 2.2119138 2.2422665 2.2759961 2.3219023 2.3597554 2.3722693 2.4456740 2.4991446 2.5373948 2.5827737 2.6108882 2.6273556 2.6548562 2.7017766 2.7337170 2.7519028 2.7787558 2.8064276 2.8306396 2.8763174 2.8830174 2.9257620 2.9689831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1773.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.19048 65 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608857 -3.1603444 -3.1589803 -3.1570981 -3.1465194 -3.1457904 -3.1437777 -3.1416303 -3.1413034 -3.1407969 -3.1407040 -3.1399639 -0.1194538 0.0718400 0.1728229 0.2836118 0.3557672 0.3826027 0.4420263 0.4604984 0.5025787 0.5222419 0.5514814 0.5682555 0.5717765 0.5832515 0.5932291 0.5975329 0.6070034 0.6256337 0.6452791 0.6817293 0.6988257 0.7071535 0.7250986 0.7375370 0.7503225 0.7738169 0.8511045 0.9097034 0.9292582 0.9548503 0.9796213 1.0123621 1.0718762 1.1126271 1.1284477 1.1730199 1.2354949 1.2617726 1.3808715 1.3983486 1.4485046 1.4796100 1.5278208 1.5523064 1.6203855 1.6529783 1.7017831 1.7598559 1.8253755 1.8563482 1.9467437 1.9817904 2.0294597 2.0533387 2.0817745 2.1095871 2.1614515 2.2010400 2.2318613 2.2895158 2.3044897 2.3332277 2.3719168 2.4468555 2.4875543 2.5464353 2.5998520 2.6206750 2.6278719 2.6556361 2.7005633 2.7111725 2.7491541 2.7932325 2.8115088 2.8301731 2.8656390 2.8925524 2.9381337 2.9616269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1825.740 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.23810 66 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608668 -3.1603040 -3.1589407 -3.1572239 -3.1465372 -3.1457866 -3.1437973 -3.1418287 -3.1412663 -3.1407289 -3.1406508 -3.1399037 -0.1090065 0.0737072 0.1544392 0.2754610 0.3589326 0.3794327 0.4426197 0.4631275 0.5048571 0.5235603 0.5424347 0.5653844 0.5731772 0.5864398 0.5976548 0.6027187 0.6075132 0.6293888 0.6468455 0.6820454 0.6935257 0.7025434 0.7231001 0.7363471 0.7472102 0.7744694 0.8529925 0.9112876 0.9386619 0.9473118 0.9804785 1.0163466 1.0793172 1.0943458 1.1140677 1.1581338 1.2636040 1.2879462 1.4045505 1.4196331 1.4596625 1.5028877 1.5197312 1.5679233 1.6317472 1.6444292 1.6695519 1.7149744 1.8113445 1.8841657 1.9568637 1.9755862 2.0091238 2.0355173 2.0797791 2.1087135 2.1279652 2.1932726 2.2322958 2.2741724 2.2993945 2.3035828 2.3625624 2.4567040 2.4751221 2.5426531 2.6011918 2.6110642 2.6467278 2.6720915 2.6812840 2.7208557 2.7465350 2.7943142 2.8053275 2.8404081 2.8590291 2.9081444 2.9305540 2.9958984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.28571 67 MATRIX SIZE 631 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608290 -3.1602866 -3.1588680 -3.1573680 -3.1465315 -3.1458187 -3.1437669 -3.1420518 -3.1412089 -3.1407490 -3.1405056 -3.1398599 -0.0963707 0.0700528 0.1424401 0.2623292 0.3632598 0.3802438 0.4435317 0.4663881 0.5061925 0.5214864 0.5355544 0.5608482 0.5751320 0.5886665 0.6013355 0.6056575 0.6111991 0.6324393 0.6484953 0.6806697 0.6884999 0.6985471 0.7215112 0.7336632 0.7468893 0.7753315 0.8513446 0.9075956 0.9408024 0.9557257 0.9799712 1.0228484 1.0698825 1.0821108 1.1254026 1.1473618 1.2896447 1.3131249 1.4094770 1.4453026 1.4591512 1.5119794 1.5364408 1.5830083 1.6183752 1.6387480 1.6515080 1.6976011 1.8060029 1.9045834 1.9425000 1.9567302 2.0108293 2.0184784 2.0652359 2.0899604 2.1308084 2.1830499 2.2412370 2.2452389 2.2784695 2.2967645 2.3542054 2.4292892 2.4860994 2.5341549 2.5889597 2.6069165 2.6469877 2.6684845 2.6980748 2.7353182 2.7633248 2.7729318 2.8059535 2.8532081 2.8617059 2.9156287 2.9477968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.33333 68 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607765 -3.1602992 -3.1587603 -3.1575299 -3.1465050 -3.1458873 -3.1436821 -3.1422864 -3.1411472 -3.1407788 -3.1403570 -3.1398398 -0.0816376 0.0575966 0.1408171 0.2458717 0.3688269 0.3829849 0.4449421 0.4704385 0.5070718 0.5128491 0.5339495 0.5548078 0.5778534 0.5910237 0.6014245 0.6102477 0.6147165 0.6339555 0.6507151 0.6754589 0.6869830 0.6951673 0.7204751 0.7302281 0.7492615 0.7760505 0.8481606 0.8969896 0.9424731 0.9715937 0.9798150 1.0236644 1.0666738 1.0723692 1.1208184 1.1717323 1.3124929 1.3329390 1.3887137 1.4587630 1.4785057 1.5095843 1.5524973 1.5745608 1.5998952 1.6421498 1.6583472 1.7079207 1.8127909 1.8835270 1.9223279 1.9556231 1.9930342 2.0179565 2.0442534 2.0839917 2.1465651 2.1652817 2.2226225 2.2539077 2.2593552 2.2865078 2.3550371 2.3912643 2.4848029 2.5360223 2.5679744 2.6088999 2.6225897 2.6684503 2.7258291 2.7287518 2.7644248 2.7867439 2.8223867 2.8667239 2.8752045 2.9159921 2.9648097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.38095 69 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607124 -3.1603405 -3.1586216 -3.1577096 -3.1464568 -3.1459821 -3.1435535 -3.1425229 -3.1410858 -3.1408159 -3.1402251 -3.1398447 -0.0649290 0.0386185 0.1477813 0.2277978 0.3749291 0.3858784 0.4474446 0.4742814 0.5028300 0.5074977 0.5338005 0.5478597 0.5814075 0.5939699 0.6001396 0.6152557 0.6157922 0.6337839 0.6533544 0.6692676 0.6870910 0.6925336 0.7200543 0.7270295 0.7534256 0.7758211 0.8460572 0.8838780 0.9482097 0.9788322 0.9826776 1.0146613 1.0618516 1.0816809 1.1180566 1.2099202 1.3284574 1.3331472 1.3718552 1.4592370 1.4841429 1.5237517 1.5410211 1.5474470 1.6165347 1.6605843 1.6753191 1.7278213 1.8214978 1.8483375 1.8912966 1.9592296 1.9751662 2.0144870 2.0265380 2.0981702 2.1417590 2.1603258 2.2090372 2.2355845 2.2620318 2.2919912 2.3493488 2.3640764 2.4759829 2.5335591 2.5583123 2.5870626 2.6142722 2.6634601 2.7127615 2.7524773 2.7783347 2.7905024 2.8577093 2.8775365 2.8954091 2.9137169 2.9659771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.42857 70 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606368 -3.1603990 -3.1584558 -3.1578961 -3.1463861 -3.1460885 -3.1433853 -3.1427501 -3.1410224 -3.1408585 -3.1401029 -3.1398730 -0.0464079 0.0170266 0.1597344 0.2093550 0.3805937 0.3876243 0.4518877 0.4739640 0.4976178 0.5068525 0.5336380 0.5412068 0.5855038 0.5956556 0.6002297 0.6134715 0.6206358 0.6322717 0.6558789 0.6642089 0.6875922 0.6906776 0.7202736 0.7244470 0.7587618 0.7738450 0.8469995 0.8711125 0.9559512 0.9775654 0.9875075 1.0040061 1.0599250 1.0788647 1.1451914 1.2438939 1.2994833 1.3386390 1.3831156 1.4468291 1.4738150 1.4998823 1.5491586 1.5608222 1.6384826 1.6639941 1.7048190 1.7539835 1.7979291 1.8308259 1.8756418 1.9500462 1.9511348 2.0055515 2.0353491 2.1118600 2.1247783 2.1716129 2.1949197 2.2146040 2.2659139 2.3021991 2.3305020 2.3624229 2.4737408 2.5148274 2.5579522 2.5648747 2.6108480 2.6498659 2.7191950 2.7657816 2.7840406 2.8046592 2.8790966 2.8825326 2.9088825 2.9214945 2.9640144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28571 0.47619 71 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605554 -3.1604740 -3.1582745 -3.1580870 -3.1462987 -3.1461971 -3.1431878 -3.1429752 -3.1409639 -3.1409068 -3.1400049 -3.1399263 -0.0263067 -0.0049714 0.1746251 0.1914012 0.3849552 0.3873927 0.4586678 0.4670589 0.4999391 0.5042092 0.5340915 0.5363731 0.5895925 0.5932483 0.6044032 0.6093406 0.6253798 0.6293979 0.6581455 0.6606689 0.6883668 0.6893800 0.7210751 0.7224541 0.7645506 0.7699009 0.8517716 0.8600882 0.9645612 0.9725476 0.9911536 0.9961052 1.0629681 1.0699725 1.1873921 1.2308749 1.3040477 1.3288513 1.4023175 1.4253763 1.4687329 1.4778643 1.5643323 1.5708674 1.6547775 1.6641460 1.7330289 1.7605958 1.7823992 1.8089641 1.8845240 1.9148880 1.9630196 1.9854042 2.0609309 2.0878402 2.1475580 2.1730579 2.1836099 2.1977772 2.2751829 2.2890542 2.3419819 2.3559070 2.4813271 2.4960919 2.5506280 2.5531416 2.6184582 2.6330660 2.7377919 2.7556938 2.7988787 2.8090931 2.8863070 2.8962199 2.9028317 2.9151251 2.9947316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10695.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.04762 72 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608938 -3.1605756 -3.1587513 -3.1570666 -3.1464734 -3.1460688 -3.1432883 -3.1416033 -3.1410887 -3.1409309 -3.1408181 -3.1402228 -0.1217939 0.0359832 0.2323899 0.2876922 0.3486553 0.4077872 0.4330018 0.4517486 0.5005680 0.5151697 0.5636793 0.5666450 0.5737678 0.5762633 0.5838392 0.5921502 0.6052550 0.6236057 0.6391072 0.6727156 0.7040763 0.7165999 0.7320248 0.7370935 0.7572344 0.7648450 0.8560645 0.9023016 0.9042787 0.9200852 1.0062067 1.0684259 1.0919642 1.1349685 1.1627398 1.1926465 1.1987812 1.2465754 1.2719277 1.3268159 1.4188462 1.4747994 1.4882404 1.5639593 1.6220913 1.7207041 1.7795020 1.8022470 1.8565826 1.8937892 1.9164130 1.9386648 2.0385916 2.0885717 2.0920607 2.1246737 2.1681414 2.1797016 2.2408136 2.2713392 2.2947638 2.3612026 2.4283381 2.4490464 2.4746307 2.4956605 2.5360194 2.6109414 2.6256980 2.6654016 2.6937227 2.7290113 2.7688867 2.7973912 2.8057250 2.8247131 2.8608264 2.8848732 2.9295601 2.9981794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 615 128 allocate hpanel 1.2 MB dimensions 615 128 allocate spanelus 1.2 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 615 4 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) 84 allocate YL 0.6 MB dimensions 15 615 4 allocate phsc 0.0 MB dimensions 615 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7753.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4771.454 Mflops Seclr4(Backtransform (CPU)) : 0.010 3479.670 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.33333 0.09524 73 MATRIX SIZE 615 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608914 -3.1605303 -3.1587602 -3.1571083 -3.1464930 -3.1460230 -3.1433620 -3.1416107 -3.1411900 -3.1408784 -3.1407691 -3.1401526 -0.1182924 0.0385617 0.2196693 0.2873184 0.3510254 0.3970193 0.4398089 0.4512351 0.5000443 0.5177175 0.5639033 0.5686851 0.5714834 0.5773314 0.5871629 0.5933546 0.6051638 0.6250673 0.6402704 0.6730860 0.7032775 0.7137104 0.7300486 0.7374112 0.7548198 0.7662176 0.8538556 0.9024732 0.9156460 0.9264884 1.0019010 1.0500182 1.0769306 1.1358719 1.1559014 1.1952550 1.1997442 1.2546998 1.3011941 1.3468040 1.4267801 1.4749041 1.4952356 1.5633386 1.6269293 1.7039121 1.7661043 1.8158230 1.8246671 1.8812601 1.9269452 1.9486861 2.0291576 2.0800178 2.0841978 2.1154721 2.1766133 2.1871405 2.2370150 2.2614411 2.2961961 2.3474825 2.3978091 2.4573580 2.4838616 2.5075925 2.5541029 2.6027005 2.6253930 2.6562628 2.7094469 2.7255878 2.7803594 2.7853512 2.8013630 2.8336625 2.8717595 2.8861791 2.9032571 2.9982976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8666.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 1768.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.33333 0.14286 74 MATRIX SIZE 620 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608831 -3.1604705 -3.1587743 -3.1571790 -3.1465149 -3.1459688 -3.1434630 -3.1416915 -3.1412475 -3.1408089 -3.1407253 -3.1400648 -0.1124807 0.0426803 0.2017050 0.2838568 0.3546513 0.3881176 0.4426750 0.4521653 0.5013484 0.5194161 0.5611953 0.5690087 0.5701938 0.5811176 0.5920544 0.5951888 0.6054104 0.6272927 0.6418726 0.6737003 0.7015570 0.7093281 0.7274951 0.7374634 0.7511993 0.7677225 0.8556825 0.9035006 0.9173942 0.9459099 0.9933559 1.0352764 1.0679785 1.1153236 1.1327861 1.2105692 1.2232485 1.2604720 1.3336475 1.3754712 1.4408021 1.4755173 1.5071820 1.5563012 1.6391652 1.6850952 1.7379150 1.7890640 1.8384397 1.8522724 1.9389930 1.9606458 2.0232240 2.0659692 2.0775622 2.1127874 2.1722720 2.1774086 2.2275860 2.2582348 2.2898147 2.3477068 2.3653036 2.4540440 2.4851210 2.5315843 2.5811944 2.6000832 2.6207430 2.6451434 2.7139025 2.7307087 2.7680281 2.7895023 2.7907115 2.8391180 2.8755860 2.8919971 2.9218799 2.9899239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1796.875 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.19048 75 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608627 -3.1604033 -3.1587850 -3.1572746 -3.1465279 -3.1459205 -3.1435658 -3.1418553 -3.1412382 -3.1407728 -3.1406326 -3.1399761 -0.1043948 0.0479735 0.1809131 0.2756565 0.3592522 0.3831987 0.4424323 0.4545400 0.5036974 0.5205939 0.5540363 0.5674450 0.5706782 0.5862387 0.5976109 0.5983247 0.6063075 0.6298772 0.6438409 0.6745069 0.6984336 0.7041331 0.7247489 0.7366927 0.7477124 0.7694271 0.8585013 0.9061479 0.9210652 0.9608065 0.9835559 1.0297315 1.0658127 1.0932251 1.1108610 1.2069761 1.2538853 1.2808605 1.3651534 1.4045409 1.4626313 1.4752109 1.5209719 1.5505694 1.6444816 1.6728264 1.7047336 1.7511422 1.8218935 1.8634504 1.9482220 1.9710100 2.0100557 2.0510396 2.0774699 2.1086560 2.1423431 2.1721133 2.2207345 2.2655409 2.2736822 2.3155047 2.3638511 2.4483538 2.4898354 2.5472490 2.5864268 2.6068879 2.6255575 2.6578660 2.6969769 2.7105717 2.7669369 2.7845035 2.8151051 2.8379157 2.8701760 2.9105212 2.9592820 2.9694884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.33333 0.23810 76 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608258 -3.1603431 -3.1587831 -3.1573935 -3.1465253 -3.1458883 -3.1436420 -3.1420630 -3.1411977 -3.1407693 -3.1405006 -3.1399003 -0.0940891 0.0536080 0.1595867 0.2625536 0.3646766 0.3827705 0.4413994 0.4574670 0.5057131 0.5217823 0.5445153 0.5633646 0.5726565 0.5899596 0.6024620 0.6029726 0.6088610 0.6322054 0.6462948 0.6752537 0.6934144 0.6991109 0.7221376 0.7339088 0.7467849 0.7715440 0.8576973 0.9066359 0.9336981 0.9570904 0.9835497 1.0297158 1.0690954 1.0780801 1.0979568 1.1925095 1.2840849 1.3093553 1.3929949 1.4292452 1.4681760 1.4936874 1.5280403 1.5627446 1.6280122 1.6553659 1.6829102 1.7205476 1.8046624 1.8851249 1.9498689 1.9686558 2.0006568 2.0332833 2.0745292 2.0964092 2.1167818 2.1677928 2.2277063 2.2491051 2.2731738 2.2838747 2.3528196 2.4453607 2.4961374 2.5428076 2.5803363 2.6041634 2.6517486 2.6592335 2.6890459 2.7083980 2.7604828 2.7944513 2.8207564 2.8480658 2.8725033 2.9284203 2.9427183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.28571 77 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607760 -3.1602989 -3.1587597 -3.1575305 -3.1465051 -3.1458862 -3.1436805 -3.1422867 -3.1411461 -3.1407784 -3.1403581 -3.1398418 -0.0816394 0.0575910 0.1407648 0.2457547 0.3708277 0.3856713 0.4405820 0.4612328 0.5065388 0.5220438 0.5346424 0.5574579 0.5753394 0.5925351 0.6040361 0.6088414 0.6137011 0.6338408 0.6493039 0.6753586 0.6873511 0.6946845 0.7199383 0.7297526 0.7487839 0.7741235 0.8531715 0.9019787 0.9477851 0.9537787 0.9859015 1.0225114 1.0642784 1.0781825 1.1108396 1.1756763 1.3114852 1.3370548 1.4113567 1.4399646 1.4671531 1.5227903 1.5418879 1.5776402 1.6105751 1.6282613 1.6537126 1.7122843 1.8084303 1.8921105 1.9413569 1.9515207 1.9987834 2.0260434 2.0545768 2.0631245 2.1276207 2.1606724 2.2220553 2.2465732 2.2588571 2.2752030 2.3416858 2.4326174 2.4928123 2.5311164 2.5762223 2.6060793 2.6287129 2.6663846 2.7036166 2.7274639 2.7793523 2.7969915 2.8020947 2.8642799 2.8844251 2.9336835 2.9500584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 637 128 allocate hpanel 1.2 MB dimensions 637 128 allocate spanelus 1.2 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 637 4 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) 84 allocate YL 0.6 MB dimensions 15 637 4 allocate phsc 0.0 MB dimensions 637 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8615.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7953.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4923.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 3692.498 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.33333 78 MATRIX SIZE 637 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607136 -3.1602836 -3.1587058 -3.1576848 -3.1464654 -3.1459167 -3.1436717 -3.1425160 -3.1410935 -3.1407960 -3.1402261 -3.1398044 -0.0671498 0.0558001 0.1293140 0.2268434 0.3773984 0.3900977 0.4407688 0.4662133 0.5049475 0.5175822 0.5294767 0.5501272 0.5787439 0.5952100 0.6039058 0.6144191 0.6181393 0.6348636 0.6523922 0.6731772 0.6829742 0.6907858 0.7182923 0.7257129 0.7526986 0.7768170 0.8474150 0.8920839 0.9443027 0.9707726 0.9883481 1.0088372 1.0593621 1.0896904 1.1366444 1.1652547 1.3338744 1.3580117 1.3990740 1.4459898 1.4847730 1.5366466 1.5599832 1.5769507 1.5914384 1.6272662 1.6399283 1.7108337 1.8278814 1.8696726 1.9158573 1.9480384 1.9851005 2.0278144 2.0319405 2.0478554 2.1309841 2.1556915 2.2012266 2.2415690 2.2687390 2.2727765 2.3409651 2.4026738 2.4808276 2.5296979 2.5641379 2.5986689 2.6166847 2.6632401 2.7253803 2.7475452 2.7639097 2.7960077 2.8339522 2.8733685 2.9046690 2.9382331 2.9527758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.38095 79 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606397 -3.1602957 -3.1586155 -3.1578494 -3.1464065 -3.1459771 -3.1436061 -3.1427411 -3.1410369 -3.1408195 -3.1400973 -3.1397911 -0.0507627 0.0447807 0.1291974 0.2071313 0.3838013 0.3942356 0.4430784 0.4722674 0.4977142 0.5121089 0.5287992 0.5423657 0.5828512 0.5984042 0.6028503 0.6177599 0.6219735 0.6356032 0.6549086 0.6682073 0.6819112 0.6877057 0.7173139 0.7224163 0.7579890 0.7787785 0.8429684 0.8791645 0.9456324 0.9790136 0.9886640 0.9971649 1.0617850 1.1093597 1.1372052 1.1907497 1.3428534 1.3533050 1.3908272 1.4531420 1.4918234 1.5437682 1.5507098 1.5654781 1.6094969 1.6320528 1.6532385 1.7272366 1.8331822 1.8458188 1.8816818 1.9412984 1.9629404 2.0153948 2.0275924 2.0575943 2.1179899 2.1622433 2.1798140 2.2343171 2.2662457 2.2986442 2.3447739 2.3676762 2.4677935 2.5384270 2.5413894 2.5771913 2.6212963 2.6537027 2.7323829 2.7602267 2.7635205 2.8024924 2.8742110 2.8832480 2.9152227 2.9418810 2.9525048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3680.914 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.42857 80 MATRIX SIZE 636 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605594 -3.1603375 -3.1584967 -3.1580190 -3.1463322 -3.1460596 -3.1434931 -3.1429553 -3.1409854 -3.1408543 -3.1399920 -3.1398038 -0.0326861 0.0271394 0.1381362 0.1875886 0.3894077 0.3965295 0.4486059 0.4762651 0.4893745 0.5076473 0.5288660 0.5358047 0.5873601 0.5991568 0.6039423 0.6167773 0.6266987 0.6357056 0.6565208 0.6632012 0.6822885 0.6855793 0.7169598 0.7199409 0.7641376 0.7786706 0.8420348 0.8659449 0.9503067 0.9773925 0.9838959 0.9937369 1.0706253 1.1097615 1.1566040 1.2268688 1.3097817 1.3483243 1.4034404 1.4444621 1.4948212 1.5248131 1.5586805 1.5687312 1.6257325 1.6422478 1.6806458 1.7576055 1.7950364 1.8386638 1.8597573 1.9238305 1.9473777 1.9990355 2.0368324 2.0784762 2.1000920 2.1562060 2.1754290 2.2275358 2.2678814 2.3218775 2.3276044 2.3603254 2.4631945 2.5123598 2.5472386 2.5655422 2.6171652 2.6384621 2.7313184 2.7686837 2.7847620 2.8132482 2.8815317 2.9016166 2.9118490 2.9404698 2.9736368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.47619 81 MATRIX SIZE 632 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604766 -3.1603982 -3.1583501 -3.1581881 -3.1462443 -3.1461514 -3.1433406 -3.1431551 -3.1409360 -3.1408915 -3.1399045 -3.1398411 -0.0132348 0.0070531 0.1521352 0.1689950 0.3937213 0.3962711 0.4574891 0.4684327 0.4931675 0.5010649 0.5296216 0.5316839 0.5918921 0.5960148 0.6085208 0.6132263 0.6311085 0.6343038 0.6577809 0.6597273 0.6831540 0.6842066 0.7172673 0.7182533 0.7704199 0.7757023 0.8459539 0.8543730 0.9574552 0.9666920 0.9868925 0.9904345 1.0826703 1.0962936 1.1961450 1.2329607 1.2991561 1.3268931 1.4173181 1.4305962 1.5014480 1.5104953 1.5632302 1.5704018 1.6404213 1.6494315 1.7154210 1.7508988 1.7921811 1.8158399 1.8599596 1.8894221 1.9597494 1.9802133 2.0550782 2.0757908 2.1065655 2.1313955 2.1936595 2.2132387 2.2775409 2.2961805 2.3485462 2.3601447 2.4698442 2.4870479 2.5515779 2.5586745 2.6153429 2.6237269 2.7437555 2.7593298 2.8075380 2.8196749 2.8824109 2.8934534 2.9227608 2.9328787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4650.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 3593.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.04762 82 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608869 -3.1606443 -3.1584962 -3.1572735 -3.1464992 -3.1461968 -3.1429772 -3.1417019 -3.1411551 -3.1409132 -3.1407748 -3.1402725 -0.1043934 0.0094211 0.2418933 0.2871372 0.3520187 0.4017102 0.4304938 0.4478435 0.5079480 0.5164100 0.5607966 0.5688222 0.5742603 0.5763201 0.5829680 0.5911534 0.6040996 0.6277504 0.6395599 0.6664070 0.7044056 0.7138899 0.7333299 0.7365015 0.7546586 0.7597154 0.8592353 0.8935586 0.8997273 0.9121943 1.0374564 1.0837507 1.0998043 1.1342654 1.1600782 1.1894307 1.1985275 1.2353725 1.2577453 1.3518826 1.3883259 1.4847984 1.5216009 1.5807047 1.6226219 1.7171834 1.7896043 1.8232517 1.8476181 1.9022769 1.9171940 1.9493418 2.0069848 2.0836185 2.0929273 2.1214976 2.1395884 2.1638397 2.2043598 2.2556485 2.2834910 2.3700785 2.4180258 2.4282156 2.4518243 2.4855829 2.5338730 2.6024377 2.6281588 2.6625430 2.6942938 2.7183745 2.7713419 2.8013361 2.8223620 2.8424533 2.8703295 2.8990238 2.9179620 2.9986069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1754.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.38095 0.09524 83 MATRIX SIZE 621 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608764 -3.1606032 -3.1585126 -3.1573129 -3.1465069 -3.1461572 -3.1430684 -3.1417709 -3.1411939 -3.1408781 -3.1407058 -3.1402035 -0.1009448 0.0122827 0.2298979 0.2835535 0.3551618 0.3937839 0.4365117 0.4467654 0.5054073 0.5190687 0.5622260 0.5697425 0.5727376 0.5780711 0.5864760 0.5928014 0.6042157 0.6283370 0.6407564 0.6667434 0.7033844 0.7111743 0.7312313 0.7369551 0.7520530 0.7607874 0.8599923 0.8992016 0.9069970 0.9159429 1.0270006 1.0699927 1.0837679 1.1201815 1.1407121 1.2079414 1.2142381 1.2583240 1.2869476 1.3553163 1.3981608 1.4882797 1.5251368 1.5626288 1.6470863 1.7075060 1.7719333 1.7976330 1.8460098 1.8962167 1.9208279 1.9643607 1.9956310 2.0684397 2.0868143 2.1193413 2.1441716 2.1632332 2.2013691 2.2616168 2.2784185 2.3486670 2.3878806 2.4445727 2.4607746 2.5010054 2.5565976 2.5967533 2.6202195 2.6408377 2.7101834 2.7190886 2.7841205 2.7988474 2.8161643 2.8512046 2.8720710 2.8966104 2.9087846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3520.644 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.38095 0.14286 84 MATRIX SIZE 622 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608550 -3.1605442 -3.1585407 -3.1573787 -3.1465128 -3.1461062 -3.1431941 -3.1419068 -3.1411954 -3.1408476 -3.1406092 -3.1401087 -0.0952229 0.0169511 0.2124824 0.2758036 0.3599594 0.3878247 0.4402264 0.4459982 0.5050434 0.5201178 0.5616228 0.5692493 0.5702804 0.5831484 0.5910322 0.5962141 0.6049426 0.6292270 0.6426422 0.6673116 0.7014265 0.7070143 0.7283090 0.7368798 0.7487718 0.7624550 0.8638773 0.9006428 0.9096977 0.9347220 1.0102865 1.0564632 1.0737315 1.0994884 1.1177076 1.2325715 1.2384673 1.2772761 1.3164471 1.3707387 1.4135193 1.4929719 1.5308429 1.5476187 1.6702595 1.6941871 1.7417917 1.7672173 1.8449421 1.8812736 1.9259137 1.9729872 1.9898112 2.0630419 2.0771561 2.1092185 2.1478165 2.1583540 2.1951960 2.2590551 2.2673386 2.3339127 2.3624266 2.4536408 2.4627063 2.5274512 2.5789785 2.5913978 2.6116113 2.6339589 2.7184448 2.7338545 2.7608909 2.7850912 2.8075762 2.8623495 2.8850416 2.9163363 2.9214379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1814.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.19048 85 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608213 -3.1604761 -3.1585731 -3.1574703 -3.1465095 -3.1460530 -3.1433313 -3.1420946 -3.1411687 -3.1408277 -3.1404929 -3.1400106 -0.0872686 0.0232339 0.1917309 0.2633190 0.3660121 0.3856774 0.4399579 0.4474655 0.5060302 0.5205437 0.5558347 0.5662583 0.5709824 0.5879912 0.5966423 0.6016182 0.6065783 0.6303098 0.6451388 0.6680488 0.6981995 0.7018485 0.7249893 0.7348928 0.7471029 0.7648321 0.8659620 0.9019134 0.9167234 0.9551629 0.9921671 1.0478245 1.0606257 1.0855257 1.1015026 1.2356723 1.2707741 1.3006122 1.3445479 1.3964007 1.4347452 1.4953921 1.5306782 1.5478681 1.6648205 1.6919159 1.7165886 1.7351403 1.8296054 1.8750607 1.9354892 1.9711540 1.9817788 2.0609035 2.0696140 2.1014285 2.1294157 2.1553448 2.1971970 2.2458648 2.2626898 2.3010488 2.3568605 2.4399255 2.4842569 2.5408092 2.5831004 2.5963651 2.6146244 2.6553408 2.7026518 2.7164477 2.7596847 2.7814959 2.8100676 2.8629668 2.8957717 2.9355837 2.9655391 2.9852766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.23810 86 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607723 -3.1604039 -3.1586022 -3.1575807 -3.1464903 -3.1460081 -3.1434554 -3.1423028 -3.1411286 -3.1408169 -3.1403583 -3.1399216 -0.0771426 0.0307392 0.1694873 0.2467988 0.3729328 0.3874513 0.4379002 0.4502546 0.5070014 0.5211806 0.5466754 0.5608370 0.5735915 0.5908550 0.6032420 0.6069488 0.6103373 0.6315426 0.6481358 0.6687823 0.6932724 0.6965145 0.7217483 0.7306943 0.7484588 0.7679422 0.8629042 0.8995440 0.9344607 0.9637539 0.9819494 1.0338521 1.0573145 1.0763669 1.0996321 1.2254037 1.3011585 1.3288449 1.3715409 1.4216050 1.4586897 1.4931703 1.5323745 1.5615054 1.6399789 1.6649739 1.6989083 1.7295904 1.8122884 1.8771625 1.9450354 1.9531109 1.9771300 2.0450668 2.0717621 2.0876017 2.1050791 2.1549377 2.2061742 2.2287605 2.2644281 2.2739228 2.3446517 2.4297611 2.5076901 2.5340345 2.5716285 2.5968218 2.6373097 2.6689526 2.6903214 2.6992693 2.7684743 2.7849920 2.8302260 2.8519600 2.9095577 2.9469117 2.9690074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.28571 87 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607116 -3.1603416 -3.1586208 -3.1577081 -3.1464569 -3.1459805 -3.1435512 -3.1425245 -3.1410834 -3.1408154 -3.1402253 -3.1398482 -0.0649337 0.0386050 0.1476863 0.2275980 0.3802024 0.3922787 0.4358764 0.4539737 0.5067181 0.5221479 0.5358533 0.5535889 0.5768403 0.5930664 0.6072240 0.6118265 0.6168125 0.6329722 0.6512536 0.6692252 0.6869337 0.6915682 0.7189348 0.7260032 0.7519404 0.7717796 0.8563795 0.8938599 0.9533150 0.9572779 0.9852789 1.0145665 1.0561135 1.0901700 1.1065258 1.2100928 1.3264178 1.3554988 1.3974307 1.4282193 1.4735958 1.5081223 1.5396881 1.5778777 1.6126620 1.6421969 1.6713450 1.7281320 1.8163006 1.8713707 1.9346867 1.9375455 1.9804845 2.0320781 2.0466897 2.0629366 2.1091128 2.1527907 2.1925665 2.2336580 2.2559428 2.2741901 2.3330500 2.4219914 2.5035025 2.5322275 2.5620560 2.6010600 2.6169767 2.6665318 2.6977919 2.7163388 2.7942074 2.7991338 2.8124487 2.8638026 2.9234849 2.9399384 2.9808334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.33333 88 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606390 -3.1602969 -3.1586159 -3.1578474 -3.1464053 -3.1459753 -3.1436039 -3.1427422 -3.1410358 -3.1408213 -3.1400973 -3.1397947 -0.0507660 0.0447719 0.1291638 0.2070538 0.3872459 0.3987192 0.4350154 0.4591234 0.5035729 0.5226278 0.5256054 0.5451779 0.5806792 0.5954098 0.6085873 0.6169939 0.6230486 0.6347727 0.6538901 0.6687471 0.6809282 0.6870048 0.7167504 0.7218734 0.7568981 0.7761190 0.8486693 0.8844854 0.9463976 0.9718808 0.9884858 0.9978061 1.0582680 1.1185325 1.1221443 1.1944192 1.3436003 1.3768916 1.4018450 1.4242919 1.4845009 1.5328053 1.5533496 1.5797857 1.6058230 1.6308908 1.6530459 1.7238363 1.8354108 1.8478299 1.9051542 1.9325271 1.9839386 2.0023672 2.0333696 2.0484399 2.1068933 2.1494266 2.1728702 2.2382932 2.2616926 2.2861737 2.3312213 2.4056789 2.4822454 2.5293064 2.5547619 2.5867240 2.6153193 2.6581204 2.7136857 2.7310784 2.7812209 2.8166272 2.8383372 2.8752942 2.9327101 2.9448263 2.9840465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.38095 89 MATRIX SIZE 633 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605587 -3.1602771 -3.1585811 -3.1579944 -3.1463427 -3.1459970 -3.1436045 -3.1429457 -3.1409898 -3.1408355 -3.1399847 -3.1397638 -0.0348252 0.0449207 0.1187702 0.1862492 0.3935849 0.4044255 0.4371136 0.4660923 0.4952920 0.5156953 0.5244341 0.5371223 0.5849932 0.5976767 0.6092519 0.6201412 0.6283779 0.6370972 0.6553896 0.6659772 0.6776154 0.6832326 0.7152604 0.7186514 0.7629980 0.7802364 0.8417959 0.8722425 0.9435207 0.9751570 0.9828026 0.9928774 1.0726035 1.1368759 1.1523569 1.1876334 1.3468962 1.3662715 1.3991672 1.4257552 1.4966852 1.5448504 1.5625622 1.5876683 1.6164166 1.6341058 1.6413996 1.7393258 1.8130787 1.8520575 1.8686944 1.9308757 1.9530095 1.9925220 2.0253720 2.0469614 2.0969949 2.1391776 2.1699513 2.2409764 2.2687658 2.3075811 2.3372014 2.3778548 2.4663702 2.5242303 2.5358304 2.5750173 2.6242674 2.6447974 2.7296261 2.7394739 2.7670311 2.8324490 2.8668317 2.8868879 2.9358128 2.9610963 2.9842575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 637 128 allocate hpanel 1.2 MB dimensions 637 128 allocate spanelus 1.2 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 637 4 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) 84 allocate YL 0.6 MB dimensions 15 637 4 allocate phsc 0.0 MB dimensions 637 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8615.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7953.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4923.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 3692.498 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.42857 90 MATRIX SIZE 637 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604783 -3.1602935 -3.1585123 -3.1581448 -3.1462692 -3.1460472 -3.1435554 -3.1431422 -3.1409503 -3.1408546 -3.1398981 -3.1397586 -0.0174009 0.0354799 0.1204265 0.1660677 0.3989480 0.4069084 0.4440409 0.4749338 0.4827176 0.5068912 0.5252389 0.5314230 0.5894682 0.5985760 0.6106732 0.6200882 0.6332445 0.6393377 0.6555506 0.6614096 0.6772456 0.6806309 0.7144509 0.7163511 0.7697721 0.7825529 0.8381820 0.8592644 0.9447243 0.9658239 0.9824857 0.9906733 1.0923423 1.1422063 1.1737893 1.2124210 1.3180389 1.3463078 1.4068477 1.4187387 1.5161879 1.5427979 1.5652130 1.5991473 1.6201028 1.6434097 1.6626855 1.7645292 1.7818530 1.8367711 1.8523465 1.9072374 1.9423766 1.9747553 2.0231563 2.0618854 2.0806964 2.1238620 2.1859471 2.2449108 2.2677445 2.3241092 2.3396445 2.3614913 2.4591314 2.4967811 2.5409346 2.5670354 2.6202837 2.6325741 2.7353643 2.7443604 2.7830831 2.8410480 2.8647820 2.8978678 2.9468045 2.9707934 2.9945973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 638 128 allocate hpanel 1.2 MB dimensions 638 128 allocate spanelus 1.2 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 638 4 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) 84 allocate YL 0.6 MB dimensions 15 638 4 allocate phsc 0.0 MB dimensions 638 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6925.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8656.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4775.983 Mflops Seclr4(Backtransform (CPU)) : 0.010 3663.396 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.38095 0.47619 91 MATRIX SIZE 638 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604015 -3.1603377 -3.1584114 -3.1582862 -3.1461922 -3.1461151 -3.1434567 -3.1433165 -3.1409126 -3.1408802 -3.1398265 -3.1397799 0.0010023 0.0193790 0.1314017 0.1473848 0.4031899 0.4060768 0.4552433 0.4686970 0.4853291 0.4964009 0.5264297 0.5282600 0.5936785 0.5970229 0.6138007 0.6174995 0.6375005 0.6398785 0.6556263 0.6575267 0.6780043 0.6790789 0.7143207 0.7149291 0.7763725 0.7812202 0.8401685 0.8478458 0.9491315 0.9562677 0.9846145 0.9874881 1.1112298 1.1283533 1.2080439 1.2328866 1.2949787 1.3172842 1.4110924 1.4152752 1.5342651 1.5437035 1.5643743 1.5797555 1.6439933 1.6547884 1.6934548 1.7308035 1.8090741 1.8229278 1.8412979 1.8711678 1.9476998 1.9608945 2.0330085 2.0518862 2.0891442 2.1074545 2.2100356 2.2339467 2.2766375 2.2992584 2.3578754 2.3648852 2.4601577 2.4727833 2.5499992 2.5590243 2.6156680 2.6210540 2.7402814 2.7473733 2.8067832 2.8304572 2.8729143 2.8899723 2.9584341 2.9664783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4650.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 3593.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.04762 92 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608613 -3.1607104 -3.1582386 -3.1574964 -3.1464946 -3.1463061 -3.1426734 -3.1418846 -3.1411549 -3.1409857 -3.1406453 -3.1403410 -0.0849839 -0.0162606 0.2520818 0.2814960 0.3598493 0.3928880 0.4305278 0.4435095 0.5132744 0.5205985 0.5594215 0.5706539 0.5739983 0.5763048 0.5810625 0.5840334 0.6087378 0.6256487 0.6443471 0.6610528 0.7054867 0.7114046 0.7349395 0.7366265 0.7522490 0.7551452 0.8630339 0.8838358 0.8986210 0.9061606 1.0670915 1.1035056 1.1086306 1.1247210 1.1516523 1.1896946 1.2011690 1.2327791 1.2426989 1.3363843 1.3898848 1.4952748 1.5615174 1.5775375 1.6362841 1.6924812 1.7988770 1.8035121 1.8806333 1.9036284 1.9322639 1.9681917 1.9892786 2.0648919 2.0939893 2.1072356 2.1368944 2.1425064 2.1758569 2.2284562 2.2973277 2.3732292 2.3959711 2.4100026 2.4459186 2.4754249 2.5418234 2.5868590 2.6311306 2.6565505 2.6952526 2.7066485 2.7713335 2.7911094 2.8330203 2.8689436 2.8844808 2.9126616 2.9333961 2.9977684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4845.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 3605.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.42857 0.09524 93 MATRIX SIZE 626 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608443 -3.1606756 -3.1582625 -3.1575351 -3.1464914 -3.1462762 -3.1427789 -3.1419895 -3.1411542 -3.1409491 -3.1405790 -3.1402721 -0.0816007 -0.0132055 0.2410529 0.2752500 0.3629740 0.3892230 0.4336798 0.4422657 0.5110853 0.5210940 0.5619404 0.5700166 0.5737974 0.5793095 0.5837282 0.5869933 0.6087410 0.6257214 0.6453936 0.6613807 0.7041489 0.7089488 0.7328676 0.7367876 0.7499866 0.7558542 0.8670518 0.8947309 0.9002640 0.9080581 1.0476397 1.0865188 1.0942347 1.1105353 1.1319041 1.2126005 1.2252224 1.2571872 1.2738316 1.3486569 1.3860341 1.4946839 1.5621006 1.5638974 1.6604220 1.6924680 1.7708909 1.7845150 1.8758538 1.9170095 1.9211195 1.9674098 1.9829777 2.0538089 2.0924187 2.1016071 2.1276093 2.1511985 2.1751169 2.2331811 2.2970566 2.3481312 2.3779080 2.4120909 2.4609732 2.4934005 2.5644949 2.5943775 2.6110261 2.6255009 2.7070222 2.7112928 2.7850769 2.8017449 2.8284303 2.8546106 2.8945667 2.9069003 2.9442741 2.9986339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.14286 94 MATRIX SIZE 631 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608141 -3.1606226 -3.1583026 -3.1575985 -3.1464836 -3.1462334 -3.1429250 -3.1421488 -3.1411327 -3.1409173 -3.1404839 -3.1401748 -0.0759916 -0.0081775 0.2245839 0.2642266 0.3679210 0.3870000 0.4362710 0.4405765 0.5100825 0.5206437 0.5622935 0.5682371 0.5721195 0.5841394 0.5879606 0.5936172 0.6092118 0.6259964 0.6470348 0.6619204 0.7017712 0.7051293 0.7296904 0.7357127 0.7481148 0.7574901 0.8726743 0.8971901 0.9054462 0.9231170 1.0250842 1.0680450 1.0702726 1.0962135 1.1243808 1.2305013 1.2564578 1.2879265 1.3057568 1.3703629 1.3839422 1.4902861 1.5531378 1.5668256 1.6853465 1.6903311 1.7355713 1.7590212 1.8624913 1.9120760 1.9266400 1.9580915 1.9742276 2.0486214 2.0854517 2.0967433 2.1261489 2.1539858 2.1760180 2.2315433 2.2814607 2.3219185 2.3620322 2.4228886 2.4688795 2.5165800 2.5804705 2.5900121 2.6043623 2.6220088 2.7180138 2.7292973 2.7567035 2.7779925 2.8289892 2.8791220 2.9026298 2.9234060 2.9546120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1819.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.19048 95 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607675 -3.1605525 -3.1583508 -3.1576801 -3.1464632 -3.1461814 -3.1430866 -3.1423380 -3.1410981 -3.1408897 -3.1403621 -3.1400670 -0.0682030 -0.0012905 0.2044548 0.2487591 0.3744434 0.3877716 0.4363556 0.4402030 0.5100278 0.5201016 0.5574103 0.5642238 0.5733131 0.5863198 0.5965251 0.6015771 0.6104888 0.6267037 0.6491496 0.6626215 0.6982061 0.7002313 0.7258994 0.7323128 0.7486559 0.7601836 0.8735094 0.8955466 0.9184509 0.9448707 1.0029908 1.0452202 1.0560977 1.0784173 1.1274657 1.2393376 1.2884832 1.3202916 1.3338020 1.3900914 1.4008251 1.4806359 1.5506362 1.5714887 1.6793841 1.6953791 1.7147020 1.7320812 1.8440647 1.8935776 1.9392724 1.9462480 1.9650754 2.0415740 2.0800052 2.0976495 2.1199088 2.1453855 2.1828769 2.2223601 2.2689856 2.2902781 2.3562930 2.4194683 2.4823400 2.5251602 2.5905901 2.5920751 2.6073992 2.6442585 2.7079383 2.7221794 2.7550104 2.7737307 2.8163885 2.8728684 2.9261711 2.9622966 2.9734738 2.9929904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.23810 96 MATRIX SIZE 631 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607086 -3.1604769 -3.1584045 -3.1577797 -3.1464297 -3.1461317 -3.1432450 -3.1425459 -3.1410611 -3.1408706 -3.1402325 -3.1399648 -0.0583085 0.0072419 0.1822881 0.2299495 0.3821075 0.3917402 0.4339401 0.4418842 0.5100432 0.5199699 0.5489097 0.5577387 0.5761919 0.5884186 0.6050745 0.6094791 0.6129605 0.6280640 0.6514989 0.6633061 0.6931884 0.6947657 0.7220781 0.7275919 0.7514627 0.7638493 0.8688839 0.8913703 0.9395011 0.9633695 0.9842779 1.0223752 1.0527419 1.0672429 1.1340295 1.2395561 1.3145392 1.3443201 1.3648211 1.4064557 1.4356898 1.4706492 1.5491480 1.5767047 1.6525076 1.6778767 1.7084767 1.7294400 1.8278408 1.8770429 1.9203970 1.9475464 1.9637018 2.0370728 2.0795413 2.0872953 2.0952897 2.1440290 2.1874884 2.2097447 2.2638283 2.2737972 2.3452523 2.4102510 2.5071455 2.5227785 2.5730592 2.5907350 2.6338287 2.6650926 2.6883702 2.7024752 2.7753499 2.7818593 2.8247719 2.8490535 2.9511707 2.9676698 2.9926129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.28571 97 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606358 -3.1604024 -3.1584553 -3.1578942 -3.1463848 -3.1460870 -3.1433832 -3.1427537 -3.1410208 -3.1408592 -3.1401057 -3.1398771 -0.0464168 0.0170092 0.1595973 0.2091258 0.3900886 0.3986841 0.4311690 0.4446100 0.5090966 0.5202303 0.5384557 0.5493932 0.5796625 0.5907421 0.6113799 0.6145873 0.6193074 0.6303132 0.6537029 0.6637983 0.6868152 0.6893358 0.7186816 0.7229131 0.7558378 0.7684481 0.8613110 0.8847836 0.9582981 0.9654888 0.9796410 1.0033320 1.0537064 1.0762743 1.1431590 1.2332511 1.3281871 1.3668049 1.3963705 1.4140110 1.4614619 1.4832702 1.5437159 1.5766204 1.6307793 1.6696662 1.6906510 1.7329131 1.8235991 1.8591559 1.9016737 1.9222027 1.9829701 2.0314786 2.0485892 2.0732453 2.0893576 2.1369282 2.1779545 2.2114475 2.2589113 2.2806648 2.3366873 2.4042314 2.5102125 2.5331063 2.5541130 2.5911788 2.6168208 2.6646424 2.6897886 2.7088578 2.7983131 2.8044993 2.8183852 2.8508098 2.9563521 2.9707505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4900.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 1820.232 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.33333 98 MATRIX SIZE 636 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605594 -3.1603395 -3.1584957 -3.1580188 -3.1463320 -3.1460584 -3.1434911 -3.1429580 -3.1409842 -3.1408544 -3.1399948 -3.1398079 -0.0326937 0.0271246 0.1380754 0.1874808 0.3973763 0.4079275 0.4289400 0.4489146 0.5055886 0.5199803 0.5280451 0.5402436 0.5835353 0.5932464 0.6141004 0.6193165 0.6267920 0.6334719 0.6551849 0.6639081 0.6802713 0.6840254 0.7159516 0.7189245 0.7614562 0.7738564 0.8523693 0.8754426 0.9510019 0.9739962 0.9788004 0.9925948 1.0640736 1.1040117 1.1553095 1.2231915 1.3344905 1.3857486 1.3991042 1.4118511 1.4809964 1.5198708 1.5456261 1.5638330 1.6347469 1.6613551 1.6778759 1.7341348 1.8299240 1.8311893 1.8845279 1.9022462 1.9900481 2.0067805 2.0255825 2.0583406 2.0901941 2.1179982 2.1727517 2.2208329 2.2664286 2.2933454 2.3358015 2.3956829 2.4911438 2.5373454 2.5455329 2.5840069 2.6035735 2.6478562 2.6995126 2.7218491 2.7937409 2.8278763 2.8398660 2.8670700 2.9496917 2.9832946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 637 128 allocate hpanel 1.2 MB dimensions 637 128 allocate spanelus 1.2 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 637 4 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) 84 allocate YL 0.6 MB dimensions 15 637 4 allocate phsc 0.0 MB dimensions 637 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6892.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8615.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4753.561 Mflops Seclr4(Backtransform (CPU)) : 0.020 1825.960 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.38095 99 MATRIX SIZE 637 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604784 -3.1602937 -3.1585117 -3.1581441 -3.1462690 -3.1460470 -3.1435541 -3.1431423 -3.1409493 -3.1408545 -3.1398986 -3.1397591 -0.0174055 0.0354707 0.1204072 0.1660331 0.4035353 0.4161507 0.4299950 0.4553947 0.4974460 0.5139976 0.5237075 0.5325852 0.5876524 0.5956507 0.6156584 0.6225630 0.6332476 0.6374836 0.6552869 0.6628656 0.6751485 0.6794488 0.7140118 0.7158958 0.7680946 0.7796435 0.8434951 0.8638657 0.9446011 0.9653613 0.9807754 0.9899079 1.0878081 1.1375567 1.1720339 1.2132623 1.3349056 1.3684494 1.3931470 1.4064821 1.5083864 1.5406308 1.5654791 1.5711178 1.6422075 1.6482428 1.6728131 1.7515887 1.7943296 1.8374674 1.8508428 1.9080000 1.9527489 1.9906434 2.0118216 2.0534418 2.0799358 2.1077547 2.1813351 2.2323379 2.2776228 2.3089947 2.3396310 2.3787514 2.4754523 2.5168715 2.5349643 2.5764594 2.6123464 2.6320688 2.7112636 2.7346248 2.7793826 2.8435713 2.8583729 2.8876366 2.9562372 2.9912464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 640 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 640 128 allocate hpanel 1.2 MB dimensions 640 128 allocate spanelus 1.2 MB dimensions 640 128 allocate slen 0.6 MB dimensions 640 128 allocate x2 0.6 MB dimensions 640 128 allocate legendre 8.1 MB dimensions 640 13 128 allocate al,bl (row) 0.2 MB dimensions 640 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 640 4 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) 84 allocate YL 0.6 MB dimensions 15 640 4 allocate phsc 0.0 MB dimensions 640 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8738.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8065.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4660.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 3686.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.42857 100 MATRIX SIZE 640 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604017 -3.1602795 -3.1584983 -3.1582637 -3.1462054 -3.1460586 -3.1435661 -3.1433104 -3.1409181 -3.1408617 -3.1398218 -3.1397379 -0.0010287 0.0375806 0.1114331 0.1457596 0.4084503 0.4174332 0.4394828 0.4637507 0.4855326 0.5028369 0.5239011 0.5281672 0.5916383 0.5971915 0.6172575 0.6234071 0.6384969 0.6421017 0.6537073 0.6595056 0.6731218 0.6762575 0.7128268 0.7138358 0.7752751 0.7843965 0.8368726 0.8516951 0.9423380 0.9554488 0.9818328 0.9873740 1.1157111 1.1604074 1.1961846 1.2141243 1.3186268 1.3357628 1.3847294 1.4009477 1.5367413 1.5502531 1.5795050 1.6079410 1.6274580 1.6431940 1.6872720 1.7543136 1.7829951 1.8176893 1.8399295 1.9162382 1.9183226 1.9587974 2.0025533 2.0438175 2.0766454 2.1068792 2.2019428 2.2478587 2.2759209 2.3173947 2.3490955 2.3644646 2.4639425 2.4859485 2.5352226 2.5651533 2.6104422 2.6359133 2.7255086 2.7361995 2.7837820 2.8354555 2.8684884 2.8993983 2.9753251 2.9966280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.42857 0.47619 101 MATRIX SIZE 632 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1603358 -3.1602927 -3.1584446 -3.1583647 -3.1461414 -3.1460904 -3.1435246 -3.1434357 -3.1408914 -3.1408715 -3.1397667 -3.1397382 0.0154661 0.0298413 0.1149878 0.1279466 0.4122983 0.4153367 0.4530400 0.4658490 0.4800828 0.4905156 0.5247447 0.5260055 0.5949946 0.5970396 0.6195135 0.6220021 0.6430591 0.6453625 0.6520626 0.6549382 0.6733412 0.6744066 0.7124002 0.7127158 0.7818681 0.7855814 0.8356368 0.8413136 0.9436586 0.9480986 0.9830160 0.9848847 1.1397637 1.1568297 1.2244160 1.2339867 1.2919046 1.3031095 1.3859550 1.3932041 1.5592304 1.5706323 1.5759990 1.5967411 1.6486470 1.6544406 1.6977858 1.7174667 1.8018843 1.8076773 1.8436991 1.8784479 1.9279633 1.9386829 2.0038609 2.0198698 2.0905671 2.1013763 2.2291719 2.2547303 2.2725237 2.2976249 2.3646057 2.3684123 2.4552306 2.4626727 2.5410181 2.5504736 2.6193293 2.6313420 2.7345410 2.7356117 2.8001244 2.8187088 2.8792356 2.8930704 2.9909322 2.9968989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3697.995 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.04762 102 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1608249 -3.1607736 -3.1579852 -3.1577378 -3.1464593 -3.1463956 -3.1423931 -3.1421254 -3.1411167 -3.1410564 -3.1405330 -3.1404293 -0.0637042 -0.0407251 0.2625675 0.2727262 0.3704114 0.3819398 0.4335896 0.4383927 0.5183651 0.5216763 0.5620366 0.5680311 0.5745252 0.5759338 0.5792109 0.5792597 0.6146501 0.6205826 0.6502822 0.6558364 0.7070666 0.7090858 0.7363399 0.7368768 0.7509587 0.7519181 0.8683235 0.8753125 0.8993550 0.9018846 1.0897245 1.1072171 1.1177007 1.1218021 1.1524036 1.1726531 1.2116924 1.2263556 1.2539958 1.2898986 1.4310105 1.4706718 1.5930530 1.6014133 1.6351124 1.6576339 1.7968088 1.8042033 1.8937723 1.9074337 1.9505411 1.9649490 2.0071864 2.0347335 2.0997024 2.1031654 2.1224936 2.1251866 2.1792689 2.2013761 2.3218757 2.3514743 2.3904151 2.3985512 2.4522225 2.4638396 2.5549936 2.5705323 2.6369714 2.6465166 2.6969278 2.7000938 2.7743266 2.7814036 2.8450922 2.8583198 2.9064610 2.9167354 2.9685726 2.9946713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 3651.480 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.09524 103 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607991 -3.1607428 -3.1580147 -3.1577715 -3.1464473 -3.1463735 -3.1425018 -3.1422390 -3.1410931 -3.1410227 -3.1404642 -3.1403577 -0.0604029 -0.0375292 0.2527637 0.2644718 0.3725367 0.3818916 0.4341778 0.4375956 0.5166525 0.5205165 0.5645497 0.5684408 0.5750593 0.5780239 0.5813435 0.5836295 0.6145694 0.6205053 0.6510265 0.6563298 0.7054131 0.7070301 0.7346972 0.7361722 0.7497613 0.7519400 0.8754553 0.8850820 0.9002740 0.9030145 1.0650462 1.0815322 1.0967401 1.1068498 1.1552004 1.1890404 1.2411873 1.2578221 1.2758363 1.3072879 1.4243607 1.4646050 1.5870070 1.5944422 1.6547515 1.6668200 1.7743911 1.7817174 1.8972722 1.9158740 1.9375370 1.9559842 1.9978765 2.0271057 2.0955556 2.1039263 2.1114157 2.1320388 2.1829204 2.2059369 2.3203843 2.3406831 2.3735672 2.3857954 2.4695179 2.4818970 2.5771407 2.5904856 2.6053224 2.6127468 2.7052413 2.7063859 2.7891899 2.7957645 2.8388497 2.8479917 2.9140661 2.9194151 2.9795445 2.9954463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3628.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.14286 104 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607573 -3.1606924 -3.1580620 -3.1578258 -3.1464244 -3.1463397 -3.1426549 -3.1423985 -3.1410612 -3.1409881 -3.1403621 -3.1402586 -0.0549362 -0.0322491 0.2376161 0.2510814 0.3764642 0.3833658 0.4345124 0.4363028 0.5152982 0.5191584 0.5641823 0.5664979 0.5751378 0.5797520 0.5888457 0.5911595 0.6148527 0.6206937 0.6521842 0.6570862 0.7025600 0.7036734 0.7316025 0.7337786 0.7497650 0.7531168 0.8818336 0.8904014 0.9072410 0.9134427 1.0396686 1.0549429 1.0766700 1.0862547 1.1621320 1.2016591 1.2749090 1.2920157 1.3068907 1.3345716 1.4157054 1.4550260 1.5818982 1.5915379 1.6720722 1.6776848 1.7450944 1.7533598 1.8894112 1.9138420 1.9363809 1.9472857 1.9775371 2.0138638 2.0922490 2.1065681 2.1121682 2.1345330 2.1871777 2.2072962 2.2963654 2.3099406 2.3710545 2.3927503 2.4823388 2.4996320 2.5863436 2.5904849 2.6027568 2.6102677 2.7186289 2.7225378 2.7594879 2.7674799 2.8547060 2.8735157 2.9208690 2.9288384 2.9811471 2.9911422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3628.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.19048 105 MATRIX SIZE 628 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1607013 -3.1606288 -3.1581246 -3.1578990 -3.1463907 -3.1462963 -3.1428341 -3.1425846 -3.1410266 -3.1409580 -3.1402432 -3.1401452 -0.0473624 -0.0249615 0.2185501 0.2335236 0.3823128 0.3871407 0.4339641 0.4350547 0.5145188 0.5181346 0.5593623 0.5617669 0.5771217 0.5818212 0.5981891 0.6001439 0.6158189 0.6214605 0.6536225 0.6579951 0.6985203 0.6991682 0.7274948 0.7296939 0.7517196 0.7556973 0.8810038 0.8883546 0.9247353 0.9340359 1.0155274 1.0297860 1.0615603 1.0690133 1.1691793 1.2105727 1.3083417 1.3243452 1.3425643 1.3672102 1.4099573 1.4441386 1.5780916 1.5888383 1.6809420 1.6840280 1.7222579 1.7253414 1.8701974 1.8988123 1.9268047 1.9448093 1.9674998 2.0041207 2.0944262 2.1080082 2.1110536 2.1258490 2.1896840 2.2035740 2.2752935 2.2821987 2.3684738 2.3922300 2.4907262 2.5065286 2.5920965 2.5938819 2.6136626 2.6288550 2.7136031 2.7195069 2.7571720 2.7643165 2.8381049 2.8615674 2.9486342 2.9623181 2.9907835 2.9928556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11113.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3572.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.23810 106 MATRIX SIZE 630 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1606333 -3.1605557 -3.1581982 -3.1579875 -3.1463480 -3.1462466 -3.1430175 -3.1427847 -3.1409936 -3.1409316 -3.1401228 -3.1400318 -0.0377744 -0.0157982 0.1970392 0.2131193 0.3898891 0.3933454 0.4320279 0.4347837 0.5139690 0.5175272 0.5514382 0.5544371 0.5800060 0.5843382 0.6073386 0.6091038 0.6177980 0.6231631 0.6551403 0.6589198 0.6932902 0.6937561 0.7231626 0.7250238 0.7552783 0.7595169 0.8757021 0.8832656 0.9471310 0.9558926 0.9941089 1.0074875 1.0541850 1.0592637 1.1766102 1.2170152 1.3347124 1.3494987 1.3774364 1.3927323 1.4222493 1.4386904 1.5697932 1.5822817 1.6676887 1.6878770 1.7061105 1.7208230 1.8505292 1.8808804 1.8994638 1.9249857 1.9824842 2.0107941 2.0904350 2.0926356 2.0982882 2.1211377 2.1870676 2.1952779 2.2659504 2.2713370 2.3611100 2.3859466 2.5064025 2.5130262 2.5780516 2.5850017 2.6399305 2.6515572 2.6952958 2.7009753 2.7815350 2.7842420 2.8238986 2.8357001 2.9773349 2.9859579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11060.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.28571 107 MATRIX SIZE 629 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1605564 -3.1604765 -3.1582741 -3.1580842 -3.1462971 -3.1461955 -3.1431866 -3.1429758 -3.1409626 -3.1409069 -3.1400084 -3.1399309 -0.0263201 -0.0049879 0.1744452 0.1911849 0.3984305 0.4019313 0.4298153 0.4352385 0.5129281 0.5169471 0.5415956 0.5452610 0.5833114 0.5872032 0.6147334 0.6161273 0.6220196 0.6262908 0.6564246 0.6596435 0.6870801 0.6878795 0.7192245 0.7206235 0.7601064 0.7644360 0.8679196 0.8759018 0.9640298 0.9701768 0.9788197 0.9907018 1.0569335 1.0646673 1.1848847 1.2216516 1.3415207 1.3653155 1.4015417 1.4027223 1.4519820 1.4615616 1.5547765 1.5670453 1.6602735 1.6846893 1.7027134 1.7227215 1.8366615 1.8627387 1.8718708 1.8964211 2.0019753 2.0213427 2.0570801 2.0717042 2.0910091 2.1114224 2.1812481 2.1929835 2.2661904 2.2752901 2.3570468 2.3820296 2.5150175 2.5235062 2.5623512 2.5768680 2.6304377 2.6498324 2.6937173 2.7018535 2.8009688 2.8056517 2.8247028 2.8361880 2.9790995 2.9917022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.33333 108 MATRIX SIZE 632 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604777 -3.1604001 -3.1583485 -3.1581863 -3.1462437 -3.1461504 -3.1433386 -3.1431540 -3.1409349 -3.1408908 -3.1399080 -3.1398458 -0.0132474 0.0070377 0.1520486 0.1688894 0.4066342 0.4125719 0.4278810 0.4373173 0.5098564 0.5149931 0.5318263 0.5357699 0.5868807 0.5902339 0.6187376 0.6205875 0.6289310 0.6311194 0.6570340 0.6599466 0.6806314 0.6819104 0.7159927 0.7169687 0.7660639 0.7703514 0.8584577 0.8664131 0.9578365 0.9664962 0.9806065 0.9865082 1.0743153 1.0878009 1.1944463 1.2246369 1.3360012 1.3625741 1.4049817 1.4100085 1.4883015 1.5032245 1.5448585 1.5514252 1.6635217 1.6783498 1.7045368 1.7264601 1.8253853 1.8343881 1.8590968 1.8722668 2.0005289 2.0125354 2.0346737 2.0598277 2.0812071 2.0886469 2.1837839 2.2007055 2.2755972 2.2857739 2.3562538 2.3779794 2.5043969 2.5207687 2.5660111 2.5836047 2.5979395 2.6222721 2.7027537 2.7124157 2.8059099 2.8186256 2.8497597 2.8584353 2.9739390 2.9914619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 638 128 allocate hpanel 1.2 MB dimensions 638 128 allocate spanelus 1.2 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 638 4 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) 84 allocate YL 0.6 MB dimensions 15 638 4 allocate phsc 0.0 MB dimensions 638 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7990.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4775.983 Mflops Seclr4(Backtransform (CPU)) : 0.010 3663.396 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.38095 109 MATRIX SIZE 638 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1604018 -3.1603380 -3.1584099 -3.1582851 -3.1461913 -3.1461144 -3.1434554 -3.1433153 -3.1409117 -3.1408792 -3.1398286 -3.1397820 0.0009933 0.0193677 0.1313692 0.1473443 0.4130766 0.4219191 0.4290889 0.4424902 0.5022956 0.5083099 0.5259890 0.5289447 0.5904715 0.5931931 0.6209324 0.6234890 0.6356270 0.6367967 0.6564335 0.6594011 0.6749473 0.6765935 0.7136363 0.7142347 0.7729394 0.7770072 0.8482666 0.8554327 0.9488597 0.9558991 0.9825730 0.9858985 1.1038666 1.1206055 1.2060748 1.2264528 1.3262691 1.3454532 1.3940924 1.4004142 1.5263227 1.5450615 1.5484804 1.5568907 1.6596640 1.6674461 1.7107999 1.7423531 1.7930806 1.8144658 1.8474512 1.8722525 1.9679389 1.9842365 2.0194541 2.0434102 2.0764113 2.0886883 2.1974925 2.2157711 2.2884657 2.2996134 2.3537223 2.3687012 2.4904797 2.5051440 2.5543144 2.5748651 2.5995566 2.6079164 2.7141780 2.7245366 2.7977855 2.8198978 2.8748761 2.8841483 2.9783419 2.9949984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3554.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.42857 110 MATRIX SIZE 632 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1603358 -3.1602928 -3.1584447 -3.1583649 -3.1461414 -3.1460904 -3.1435245 -3.1434357 -3.1408913 -3.1408714 -3.1397668 -3.1397383 0.0154617 0.0298357 0.1149798 0.1279363 0.4169929 0.4222229 0.4405485 0.4510466 0.4907167 0.4968363 0.5243902 0.5258786 0.5936901 0.5955495 0.6226061 0.6249416 0.6410496 0.6426627 0.6542297 0.6572192 0.6713916 0.6728635 0.7121656 0.7124779 0.7801505 0.7835109 0.8390902 0.8444845 0.9434832 0.9479212 0.9824999 0.9844328 1.1360540 1.1526803 1.2213788 1.2300839 1.3098540 1.3190289 1.3755464 1.3850966 1.5572687 1.5603198 1.5790595 1.5890233 1.6418432 1.6547812 1.7246541 1.7587302 1.7621178 1.7876955 1.8510590 1.8817184 1.9355619 1.9516972 1.9969451 2.0153228 2.0866498 2.0968909 2.2200799 2.2367693 2.2910919 2.3057430 2.3558712 2.3624146 2.4733139 2.4807080 2.5389295 2.5521970 2.6130857 2.6255012 2.7251395 2.7319895 2.7925583 2.8111752 2.8857686 2.8960836 2.9945674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3537.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.47619 0.47619 111 MATRIX SIZE 634 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.1602925 -3.1602769 -3.1584525 -3.1584239 -3.1461056 -3.1460879 -3.1435474 -3.1435159 -3.1408782 -3.1408720 -3.1397319 -3.1397237 0.0279502 0.0338859 0.1076786 0.1131451 0.4192281 0.4208334 0.4533940 0.4587933 0.4807370 0.4848084 0.5242418 0.5246869 0.5959252 0.5966043 0.6239906 0.6249553 0.6458200 0.6479864 0.6506172 0.6532154 0.6703252 0.6708968 0.7114854 0.7115855 0.7859864 0.7874319 0.8339510 0.8361193 0.9416707 0.9431764 0.9824663 0.9831060 1.1608530 1.1688071 1.2415324 1.2427876 1.2857216 1.2884400 1.3683157 1.3728008 1.5755154 1.5782499 1.5989880 1.6189073 1.6248093 1.6446684 1.7268325 1.7333287 1.7719711 1.7782998 1.8654001 1.8854634 1.9144232 1.9254173 1.9863580 1.9932953 2.0957695 2.0993622 2.2475867 2.2623547 2.2742284 2.2889657 2.3686259 2.3707860 2.4532506 2.4566699 2.5370202 2.5405768 2.6282117 2.6342929 2.7295383 2.7315839 2.7970743 2.8036363 2.8880803 2.8930017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4605.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 3609.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.04762 112 MATRIX SIZE 623 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1605602 -3.1602929 -3.1600010 -3.1563611 -3.1457927 -3.1453794 -3.1449379 -3.1416586 -3.1416499 -3.1404319 -3.1404273 -3.1402350 -0.1778584 0.1748879 0.1999380 0.2341602 0.3799528 0.4066910 0.4282045 0.4780327 0.5087724 0.5306272 0.5391297 0.5576935 0.5600250 0.5734740 0.5739143 0.5745632 0.6086749 0.6167676 0.6277326 0.7123681 0.7187476 0.7282549 0.7304617 0.7315451 0.7744092 0.7856765 0.7973738 0.9465784 0.9625311 0.9848280 1.0053370 1.0144900 1.0589586 1.0691087 1.0834215 1.1838650 1.2155373 1.2576510 1.3135340 1.3477630 1.3868978 1.3924515 1.4869797 1.5282929 1.5481377 1.5564266 1.6184437 1.8547195 1.8553250 2.0078070 2.0308164 2.0495363 2.1158673 2.1399862 2.1484763 2.1913243 2.2099475 2.2257459 2.3075198 2.3154790 2.3222571 2.4433120 2.4692341 2.4978625 2.4993482 2.5077172 2.5335732 2.5542425 2.5818666 2.6888944 2.7150125 2.7405020 2.7938558 2.8370874 2.8424852 2.8983091 2.9078103 2.9120018 2.9625717 2.9831225 2.9842891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 618 128 allocate hpanel 1.2 MB dimensions 618 128 allocate spanelus 1.2 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 618 4 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) 84 allocate YL 0.6 MB dimensions 15 618 4 allocate phsc 0.0 MB dimensions 618 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7867.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4841.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 3551.893 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.09524 113 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606478 -3.1602982 -3.1598646 -3.1564085 -3.1459427 -3.1454167 -3.1447491 -3.1416426 -3.1415867 -3.1405097 -3.1404593 -3.1401977 -0.1742134 0.1607326 0.1989603 0.2445339 0.3725270 0.4092950 0.4380110 0.4652952 0.5047434 0.5358182 0.5418216 0.5586233 0.5637090 0.5736161 0.5746817 0.5756346 0.6060671 0.6165035 0.6319811 0.7094828 0.7156408 0.7285074 0.7300955 0.7337693 0.7708011 0.7851201 0.8039886 0.9354869 0.9537945 0.9831755 0.9945491 1.0185064 1.0632864 1.0763809 1.0981127 1.1911534 1.2069784 1.2626847 1.3248592 1.3410500 1.3750491 1.3925332 1.4837519 1.5218366 1.5670875 1.5804024 1.6509847 1.8207597 1.8563246 1.9896124 2.0123912 2.0409208 2.0962902 2.1363346 2.1591193 2.1874066 2.2096821 2.2399392 2.2853825 2.3225857 2.3400011 2.4294183 2.4555667 2.4804034 2.5041232 2.5149224 2.5384970 2.5652272 2.6006018 2.6742880 2.7097301 2.7439307 2.7835967 2.8202135 2.8415268 2.8921719 2.9063422 2.9145808 2.9413616 2.9783672 2.9983655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.010 3605.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.04762 0.14286 114 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607363 -3.1603284 -3.1596841 -3.1564903 -3.1460991 -3.1455089 -3.1445027 -3.1416263 -3.1414879 -3.1406155 -3.1405105 -3.1401689 -0.1681582 0.1402065 0.2013841 0.2554077 0.3652495 0.4124763 0.4458605 0.4555590 0.4967071 0.5345974 0.5497304 0.5613534 0.5683327 0.5733265 0.5757407 0.5777935 0.6043719 0.6162074 0.6361746 0.7056966 0.7104861 0.7268526 0.7300146 0.7370548 0.7670343 0.7829446 0.8147876 0.9245224 0.9435445 0.9740416 0.9822288 1.0242280 1.0707952 1.0901981 1.1125021 1.1960873 1.2042641 1.2682882 1.3192770 1.3354793 1.3727629 1.4017856 1.4727475 1.5309049 1.5955397 1.6148399 1.6794114 1.7797485 1.8574917 1.9674220 1.9927578 2.0246417 2.0731797 2.1271391 2.1565463 2.1764670 2.2228562 2.2310891 2.2733238 2.3352127 2.3595753 2.4177137 2.4274911 2.4700822 2.4971948 2.5230625 2.5501585 2.5756924 2.6220286 2.6659884 2.6998791 2.7378413 2.7623858 2.8038286 2.8377441 2.8826071 2.9011168 2.9157016 2.9339197 2.9723490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3559.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.19048 115 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608051 -3.1603727 -3.1594741 -3.1565981 -3.1462360 -3.1456292 -3.1442224 -3.1416009 -3.1413593 -3.1407368 -3.1405728 -3.1401522 -0.1597217 0.1162765 0.2059608 0.2658440 0.3590884 0.4151198 0.4385246 0.4620870 0.4884328 0.5301618 0.5554273 0.5663235 0.5713276 0.5739784 0.5770071 0.5811935 0.6047910 0.6158240 0.6393100 0.6987028 0.7070157 0.7244093 0.7299555 0.7391007 0.7638183 0.7796103 0.8283781 0.9153821 0.9346005 0.9596827 0.9737779 1.0301703 1.0779441 1.1049907 1.1295536 1.1934219 1.2085779 1.2667892 1.3142836 1.3329283 1.3612128 1.4370956 1.4600689 1.5548004 1.6138587 1.6518223 1.6897404 1.7630977 1.8572808 1.9383267 1.9753914 2.0043156 2.0507150 2.1143681 2.1506077 2.1620115 2.2063833 2.2298835 2.2775596 2.3380586 2.3511242 2.3916231 2.4352468 2.4631127 2.4925656 2.5312752 2.5563623 2.5830788 2.6239144 2.6702691 2.6952143 2.7285716 2.7467343 2.7886351 2.8233579 2.8588051 2.8985962 2.9120438 2.9414128 2.9772283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8666.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 1768.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.23810 116 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608547 -3.1604281 -3.1592456 -3.1567338 -3.1463467 -3.1457672 -3.1439264 -3.1415780 -3.1412148 -3.1408727 -3.1406451 -3.1401513 -0.1489470 0.0904591 0.2121584 0.2753623 0.3540215 0.4140670 0.4335211 0.4662773 0.4851217 0.5246744 0.5586645 0.5690845 0.5714243 0.5760776 0.5801189 0.5851297 0.6076495 0.6153718 0.6409345 0.6896826 0.7051432 0.7215556 0.7300285 0.7393176 0.7612455 0.7753997 0.8414183 0.9083963 0.9267716 0.9468678 0.9707402 1.0367865 1.0852624 1.1157436 1.1493024 1.1868357 1.2134050 1.2607541 1.2959143 1.3423342 1.3668540 1.4475179 1.4875572 1.5637286 1.6089334 1.6829916 1.7058997 1.7764591 1.8573131 1.9151661 1.9487383 1.9816968 2.0356800 2.0969678 2.1383949 2.1513102 2.1931537 2.2221838 2.2756540 2.3187635 2.3391021 2.3637151 2.4438009 2.4542997 2.4960007 2.5423737 2.5537783 2.5836918 2.6170235 2.6752222 2.6971820 2.7256273 2.7391375 2.7811796 2.8137253 2.8392167 2.8844754 2.8918317 2.9523695 2.9853623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7905.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 4865.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 1762.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.28571 117 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608839 -3.1604918 -3.1590048 -3.1568954 -3.1464290 -3.1459114 -3.1436223 -3.1415677 -3.1410723 -3.1410051 -3.1407207 -3.1401662 -0.1358907 0.0637400 0.2197356 0.2830324 0.3502220 0.4088156 0.4340359 0.4616116 0.4907746 0.5196750 0.5610026 0.5673434 0.5728356 0.5769317 0.5838304 0.5887897 0.6090609 0.6177600 0.6409872 0.6807161 0.7040147 0.7185613 0.7303961 0.7384495 0.7589253 0.7705771 0.8503279 0.9032139 0.9173320 0.9361558 0.9810372 1.0447067 1.0930906 1.1241848 1.1594023 1.1830854 1.2195151 1.2491824 1.2859606 1.3340315 1.3966403 1.4585828 1.5233714 1.5325016 1.6187138 1.7034371 1.7381502 1.7923362 1.8643019 1.8978105 1.9245743 1.9541172 2.0296273 2.0755361 2.1205422 2.1504916 2.1851469 2.2002005 2.2630128 2.2907789 2.3269218 2.3492217 2.4376163 2.4484600 2.4944873 2.5152886 2.5525052 2.5966952 2.6250161 2.6782572 2.6859311 2.7288404 2.7481582 2.7818604 2.8127541 2.8255175 2.8649462 2.8868829 2.9400050 2.9965802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3509.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.04762 0.33333 118 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608933 -3.1605606 -3.1587559 -3.1570812 -3.1464818 -3.1460523 -3.1433152 -3.1416029 -3.1411299 -3.1409201 -3.1407910 -3.1401981 -0.1206253 0.0368573 0.2285127 0.2871011 0.3489409 0.4030020 0.4348465 0.4554977 0.4984729 0.5171121 0.5615451 0.5662991 0.5731964 0.5776143 0.5851186 0.5924084 0.6059891 0.6240210 0.6399657 0.6729256 0.7035828 0.7156349 0.7312082 0.7374792 0.7564465 0.7654314 0.8551815 0.8991468 0.9069844 0.9263710 1.0050966 1.0548537 1.1015934 1.1291255 1.1524851 1.1930894 1.2177093 1.2352986 1.2860206 1.3302602 1.4199920 1.4745174 1.4913228 1.5699077 1.6215188 1.7148309 1.7636510 1.8164823 1.8542894 1.8920953 1.9182225 1.9371465 2.0219137 2.0573642 2.1064820 2.1496189 2.1615638 2.1837872 2.2385684 2.2706697 2.3043652 2.3539424 2.4225765 2.4458815 2.4812264 2.4913376 2.5353890 2.6075863 2.6295855 2.6692231 2.6922361 2.7299544 2.7625444 2.7829677 2.8124748 2.8327660 2.8589455 2.8932117 2.9219645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 3543.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.04762 0.38095 119 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608831 -3.1606307 -3.1585024 -3.1572876 -3.1465034 -3.1461823 -3.1430099 -3.1417233 -3.1411733 -3.1409004 -3.1407487 -3.1402489 -0.1032422 0.0103833 0.2382919 0.2858435 0.3519340 0.3968762 0.4342523 0.4506868 0.5050463 0.5184033 0.5594018 0.5679690 0.5724867 0.5783084 0.5843954 0.5921095 0.6048732 0.6280054 0.6403404 0.6666033 0.7039026 0.7129084 0.7325579 0.7370306 0.7538080 0.7603087 0.8586524 0.8929924 0.9006134 0.9177204 1.0345273 1.0695437 1.1107514 1.1222413 1.1524499 1.1992917 1.2085705 1.2278412 1.2784819 1.3466318 1.3942618 1.4850593 1.5207187 1.5812088 1.6278729 1.7146165 1.7799585 1.8227738 1.8503913 1.8955663 1.9160804 1.9547782 2.0023154 2.0538200 2.0895656 2.1287665 2.1491919 2.1714133 2.2069071 2.2549385 2.2932261 2.3630673 2.4053147 2.4339738 2.4578906 2.4821327 2.5299456 2.5979955 2.6311144 2.6624364 2.6966061 2.7208146 2.7711536 2.7923629 2.8100047 2.8589702 2.8725631 2.9049459 2.9120101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.010 3566.072 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.04762 0.42857 120 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608557 -3.1606988 -3.1582471 -3.1575102 -3.1464940 -3.1462951 -3.1427110 -3.1419205 -3.1411559 -3.1409711 -3.1406237 -3.1403175 -0.0838540 -0.0152368 0.2488134 0.2795916 0.3591888 0.3891074 0.4344389 0.4460833 0.5109364 0.5212090 0.5581295 0.5692472 0.5716429 0.5790130 0.5828002 0.5859698 0.6091758 0.6259594 0.6448976 0.6612627 0.7048951 0.7104546 0.7343419 0.7371258 0.7515134 0.7556410 0.8627584 0.8839192 0.8998483 0.9105960 1.0583913 1.0915047 1.1095150 1.1201707 1.1562059 1.1892340 1.2043279 1.2370679 1.2627985 1.3362884 1.3913971 1.4959695 1.5535494 1.5791777 1.6436653 1.6949386 1.7912625 1.8041996 1.8703657 1.8996349 1.9335766 1.9733105 1.9886693 2.0522294 2.0697307 2.1071593 2.1431448 2.1523676 2.1878686 2.2324013 2.3033086 2.3690844 2.3855299 2.4154017 2.4484502 2.4728017 2.5360565 2.5813094 2.6329211 2.6559071 2.6975965 2.7104173 2.7715238 2.7889981 2.8237303 2.8660250 2.8975236 2.9150068 2.9361488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.04762 0.47619 121 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608147 -3.1607622 -3.1579952 -3.1577480 -3.1464539 -3.1463874 -3.1424284 -3.1421639 -3.1411084 -3.1410431 -3.1405090 -3.1404052 -0.0626009 -0.0396561 0.2596914 0.2703040 0.3689742 0.3794539 0.4369251 0.4411994 0.5167649 0.5209514 0.5603882 0.5653993 0.5744199 0.5783819 0.5807319 0.5816567 0.6150161 0.6209225 0.6506771 0.6561288 0.7063903 0.7082626 0.7360986 0.7370891 0.7506143 0.7520888 0.8683087 0.8754261 0.9015567 0.9051761 1.0753554 1.0901245 1.1201972 1.1269655 1.1580139 1.1706135 1.2160949 1.2350455 1.2654243 1.2955466 1.4301995 1.4700534 1.5833559 1.5968231 1.6461329 1.6659833 1.7937300 1.8020832 1.8817297 1.8977607 1.9573360 1.9719420 2.0025941 2.0254238 2.0771802 2.0925799 2.1322156 2.1342338 2.1927580 2.2098876 2.3248460 2.3508481 2.3861753 2.3982633 2.4521817 2.4620937 2.5485325 2.5641655 2.6378352 2.6465585 2.6995413 2.7038267 2.7747677 2.7813857 2.8383323 2.8530923 2.9161178 2.9240327 2.9750250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 618 128 allocate hpanel 1.2 MB dimensions 618 128 allocate spanelus 1.2 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 618 4 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) 84 allocate YL 0.6 MB dimensions 15 618 4 allocate phsc 0.0 MB dimensions 618 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8582.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4662.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 3513.701 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.09524 0.09524 122 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607116 -3.1602859 -3.1597717 -3.1564565 -3.1460576 -3.1454189 -3.1446381 -3.1416082 -3.1415405 -3.1405975 -3.1404856 -3.1401577 -0.1705769 0.1531228 0.1934205 0.2523883 0.3681444 0.4122053 0.4430607 0.4544770 0.5056044 0.5366673 0.5429729 0.5597131 0.5672594 0.5745911 0.5750516 0.5770840 0.6041289 0.6162971 0.6354184 0.7071481 0.7140287 0.7271129 0.7293592 0.7354681 0.7683364 0.7859092 0.8078239 0.9266295 0.9470716 0.9792501 0.9957797 1.0148721 1.0655562 1.0808348 1.1151947 1.1922961 1.2057926 1.2543319 1.3192790 1.3473150 1.3801581 1.4036079 1.4798057 1.5367618 1.5498453 1.6040424 1.6837193 1.8095826 1.8380979 1.9721510 1.9912157 2.0289753 2.0919701 2.1224412 2.1609138 2.1904434 2.2143399 2.2479247 2.2890894 2.3137004 2.3474532 2.4174287 2.4454966 2.4730091 2.5008504 2.5169099 2.5482576 2.5754404 2.6061443 2.6625766 2.7088156 2.7503915 2.7674112 2.8190942 2.8527562 2.8864842 2.8980410 2.9041723 2.9266401 2.9684474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8708.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3586.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.09524 0.14286 123 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607797 -3.1602976 -3.1596274 -3.1565357 -3.1461848 -3.1454795 -3.1444546 -3.1415804 -3.1414457 -3.1407160 -3.1405240 -3.1401229 -0.1645357 0.1376597 0.1921134 0.2611778 0.3633417 0.4160645 0.4356788 0.4568322 0.5010030 0.5365495 0.5453502 0.5636038 0.5704824 0.5744997 0.5763922 0.5805632 0.6026002 0.6163743 0.6390485 0.7044336 0.7093104 0.7251087 0.7288906 0.7375009 0.7653628 0.7845701 0.8163726 0.9178657 0.9391551 0.9714162 0.9887413 1.0154995 1.0739987 1.0913928 1.1299198 1.1929271 1.2019956 1.2520752 1.3185121 1.3366369 1.3930457 1.4216951 1.4834533 1.5258729 1.5720691 1.6362081 1.7097549 1.7781413 1.8342351 1.9568111 1.9653621 2.0120850 2.0729307 2.1044812 2.1593548 2.1895271 2.2204867 2.2405335 2.2784547 2.3315082 2.3556020 2.4089548 2.4206144 2.4647268 2.5006055 2.5139874 2.5578062 2.5895988 2.6153454 2.6600283 2.6967432 2.7445031 2.7601331 2.8048924 2.8537153 2.8757758 2.8886492 2.9046138 2.9114170 2.9682843 2.9991390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4776.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 1785.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.09524 0.19048 124 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608351 -3.1603334 -3.1594447 -3.1566447 -3.1463005 -3.1455877 -3.1442210 -3.1415540 -3.1413189 -3.1408529 -3.1405742 -3.1401015 -0.1561198 0.1163385 0.1950333 0.2697833 0.3588887 0.4174568 0.4262868 0.4650430 0.4941280 0.5325174 0.5492584 0.5687692 0.5719333 0.5745352 0.5782141 0.5855520 0.6027800 0.6167165 0.6418462 0.6989162 0.7051583 0.7224093 0.7285735 0.7388491 0.7624284 0.7812835 0.8283910 0.9105476 0.9333214 0.9613084 0.9792259 1.0184277 1.0799889 1.1090683 1.1428315 1.1824165 1.2055021 1.2541260 1.3119842 1.3423105 1.3857552 1.4587452 1.4776409 1.5368589 1.5972018 1.6646433 1.7032652 1.7755504 1.8347440 1.9289632 1.9576572 1.9881296 2.0408956 2.0943653 2.1466332 2.1882642 2.2144204 2.2287852 2.2761504 2.3308023 2.3498522 2.3884972 2.4294768 2.4530443 2.4933303 2.5242511 2.5605638 2.5972417 2.6197896 2.6630116 2.6899020 2.7381854 2.7487765 2.7915637 2.8280715 2.8556108 2.8877068 2.8962909 2.9350843 2.9644082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1773.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.09524 0.23810 125 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608728 -3.1603845 -3.1592341 -3.1567797 -3.1463938 -3.1457212 -3.1439565 -3.1415323 -3.1411816 -3.1409897 -3.1406321 -3.1400948 -0.1453718 0.0918541 0.2006946 0.2775420 0.3547240 0.4086155 0.4291817 0.4709084 0.4886246 0.5272887 0.5526874 0.5698260 0.5726259 0.5763921 0.5812063 0.5897718 0.6055241 0.6174016 0.6433074 0.6902795 0.7033588 0.7192667 0.7284375 0.7390668 0.7596865 0.7769089 0.8401761 0.9049614 0.9281026 0.9555146 0.9718103 1.0222492 1.0850143 1.1243760 1.1547932 1.1699066 1.2153238 1.2502263 1.3068681 1.3534774 1.3866240 1.4620387 1.5066329 1.5535515 1.6007956 1.6791981 1.7037407 1.7942773 1.8382618 1.9119320 1.9480648 1.9594269 2.0101300 2.0823823 2.1302606 2.1845590 2.1969703 2.2236620 2.2718451 2.3114500 2.3310896 2.3716815 2.4361629 2.4433168 2.4902229 2.5331015 2.5628694 2.5975306 2.6200915 2.6611021 2.6995993 2.7322075 2.7366302 2.7855156 2.8092543 2.8360835 2.8720944 2.8986992 2.9450864 2.9715826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7905.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4684.971 Mflops Seclr4(Backtransform (CPU)) : 0.010 3525.081 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.09524 0.28571 126 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608909 -3.1604475 -3.1590060 -3.1569394 -3.1464611 -3.1458654 -3.1436763 -3.1415379 -3.1411545 -3.1409953 -3.1406952 -3.1401055 -0.1323495 0.0658726 0.2082996 0.2833322 0.3510447 0.4000659 0.4342253 0.4696564 0.4894837 0.5226883 0.5553846 0.5678030 0.5729274 0.5781297 0.5853302 0.5919879 0.6084743 0.6199071 0.6432701 0.6813752 0.7024119 0.7160204 0.7286558 0.7385748 0.7569674 0.7720686 0.8484454 0.9011780 0.9188661 0.9506680 0.9790700 1.0276485 1.0908530 1.1283890 1.1489481 1.1823900 1.2237598 1.2458814 1.3013099 1.3550328 1.4043899 1.4655599 1.5265322 1.5516306 1.6093379 1.6947016 1.7172067 1.8113117 1.8473031 1.9031686 1.9284903 1.9407826 1.9888030 2.0681043 2.1126073 2.1720962 2.1832691 2.2154639 2.2566945 2.2890290 2.3200432 2.3544263 2.4235675 2.4404718 2.4865017 2.5193543 2.5578216 2.5975567 2.6387202 2.6637877 2.6934892 2.7230050 2.7469526 2.7815766 2.8026806 2.8267172 2.8608818 2.9048913 2.9278935 2.9969951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10643.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1754.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.09524 0.33333 127 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608906 -3.1605180 -3.1587666 -3.1571240 -3.1465004 -3.1460098 -3.1433883 -3.1416239 -3.1412077 -3.1408736 -3.1407481 -3.1401350 -0.1171266 0.0394321 0.2174378 0.2852755 0.3493837 0.3937903 0.4381247 0.4641029 0.4944325 0.5202975 0.5565438 0.5665449 0.5720124 0.5794221 0.5878716 0.5938607 0.6078254 0.6252193 0.6422049 0.6735312 0.7021025 0.7129394 0.7294370 0.7380144 0.7541433 0.7670697 0.8534117 0.8984524 0.9086677 0.9410959 1.0026221 1.0362995 1.0979459 1.1164358 1.1503564 1.1917011 1.2308396 1.2464579 1.3013128 1.3456672 1.4247784 1.4758445 1.4988550 1.5836800 1.6207387 1.7010629 1.7394918 1.8278549 1.8478034 1.8864855 1.9139316 1.9457705 1.9810700 2.0517793 2.0935136 2.1479113 2.1708366 2.2079105 2.2349979 2.2698608 2.3133825 2.3442755 2.4067482 2.4355986 2.4788554 2.5026755 2.5340850 2.6026818 2.6426960 2.6581769 2.7058290 2.7231273 2.7504339 2.7801947 2.8068364 2.8384210 2.8576928 2.9022588 2.9258317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10695.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1760.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.09524 0.38095 128 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608723 -3.1605901 -3.1585200 -3.1573280 -3.1465103 -3.1461448 -3.1430982 -3.1417978 -3.1411950 -3.1408705 -3.1406829 -3.1401831 -0.0997959 0.0132425 0.2278175 0.2818394 0.3517045 0.3884791 0.4402431 0.4584149 0.5000671 0.5204401 0.5555127 0.5670508 0.5706187 0.5804657 0.5877363 0.5946279 0.6070146 0.6287095 0.6424657 0.6671725 0.7024090 0.7102154 0.7309035 0.7377935 0.7514885 0.7620843 0.8573370 0.8926875 0.9037962 0.9311768 1.0261715 1.0536900 1.0968113 1.1119077 1.1505157 1.1942474 1.2365341 1.2453042 1.3076323 1.3379903 1.4083063 1.4864976 1.5200601 1.5797181 1.6422913 1.7082591 1.7592204 1.8195316 1.8457235 1.8792576 1.9183654 1.9654991 1.9798367 2.0382231 2.0695015 2.1198411 2.1586893 2.1953709 2.2153092 2.2551163 2.3077639 2.3480626 2.3871871 2.4256438 2.4668644 2.4900848 2.5214531 2.5912988 2.6389875 2.6510081 2.7090007 2.7199398 2.7651639 2.7834802 2.8145611 2.8580284 2.8711289 2.8963378 2.9418746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.09524 0.42857 129 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608389 -3.1606649 -3.1582732 -3.1575504 -3.1464916 -3.1462664 -3.1428134 -3.1420236 -3.1411490 -3.1409405 -3.1405606 -3.1402527 -0.0804732 -0.0121834 0.2391423 0.2736969 0.3579120 0.3824227 0.4417357 0.4530948 0.5063970 0.5208353 0.5546325 0.5649349 0.5723722 0.5811024 0.5866130 0.5908827 0.6104363 0.6267121 0.6464902 0.6618796 0.7032056 0.7078812 0.7329155 0.7376688 0.7497989 0.7572606 0.8618915 0.8836833 0.9050036 0.9222128 1.0408294 1.0751648 1.0878655 1.1231352 1.1474003 1.1991034 1.2237468 1.2589616 1.2937721 1.3352293 1.3980269 1.4978448 1.5410980 1.5769429 1.6616733 1.7015136 1.7731452 1.8025809 1.8481034 1.8803234 1.9410734 1.9755022 1.9859749 2.0314064 2.0443177 2.0956130 2.1474727 2.1706757 2.2110584 2.2405303 2.3124440 2.3582559 2.3666268 2.4093763 2.4580049 2.4774999 2.5250213 2.5730438 2.6329480 2.6481943 2.7033467 2.7168010 2.7740104 2.7883409 2.8221689 2.8532534 2.9059566 2.9159312 2.9636312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.09524 0.47619 130 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607904 -3.1607319 -3.1580256 -3.1577830 -3.1464424 -3.1463662 -3.1425347 -3.1422724 -3.1410848 -3.1410142 -3.1404412 -3.1403390 -0.0593016 -0.0364624 0.2510281 0.2628773 0.3662331 0.3748473 0.4442359 0.4481872 0.5130741 0.5184865 0.5564369 0.5605736 0.5763561 0.5801437 0.5857845 0.5868173 0.6159857 0.6217743 0.6518279 0.6569605 0.7044087 0.7059612 0.7351123 0.7368786 0.7502461 0.7530454 0.8677894 0.8751185 0.9088795 0.9146908 1.0530790 1.0657505 1.1058153 1.1206976 1.1623780 1.1872307 1.2306659 1.2527034 1.2918229 1.3119256 1.4284358 1.4679947 1.5695871 1.5863955 1.6676863 1.6838936 1.7818926 1.7947810 1.8587823 1.8761287 1.9629353 1.9782295 1.9962109 2.0056085 2.0519299 2.0732322 2.1424412 2.1509967 2.2155777 2.2262660 2.3264876 2.3452498 2.3730581 2.3903271 2.4582588 2.4659557 2.5375513 2.5542910 2.6337659 2.6405648 2.7050343 2.7112069 2.7810714 2.7870653 2.8301348 2.8410207 2.9320600 2.9382159 2.9926292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10643.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4561.582 Mflops Seclr4(Backtransform (CPU)) : 0.010 3586.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.14286 0.09524 131 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607785 -3.1602981 -3.1596279 -3.1565358 -3.1461847 -3.1454794 -3.1444551 -3.1415805 -3.1414446 -3.1407163 -3.1405234 -3.1401223 -0.1645357 0.1376613 0.1920952 0.2612092 0.3634247 0.4147460 0.4390811 0.4541509 0.5015923 0.5346009 0.5489132 0.5616027 0.5706110 0.5744905 0.5763567 0.5806597 0.6030101 0.6161254 0.6389806 0.7038219 0.7101436 0.7249049 0.7288513 0.7375365 0.7654230 0.7848206 0.8158694 0.9184271 0.9389108 0.9715567 0.9883428 1.0164271 1.0710565 1.0930211 1.1308341 1.1934284 1.2016561 1.2497078 1.3181184 1.3424898 1.3882396 1.4225423 1.4847070 1.5235997 1.5735410 1.6358098 1.7107738 1.7767255 1.8355190 1.9491158 1.9694317 2.0145122 2.0770337 2.1127327 2.1448515 2.1788541 2.2317058 2.2555798 2.2673794 2.3269108 2.3585120 2.4032871 2.4306144 2.4547078 2.4931691 2.5334327 2.5613681 2.5782322 2.6109158 2.6657016 2.7049892 2.7311437 2.7652154 2.8170762 2.8403564 2.8690706 2.8883018 2.9119961 2.9197563 2.9584952 2.9994253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4605.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 3609.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.14286 132 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608275 -3.1602839 -3.1595284 -3.1566145 -3.1462845 -3.1454941 -3.1443535 -3.1415326 -3.1413657 -3.1408492 -3.1405513 -3.1400778 -0.1585186 0.1300151 0.1839864 0.2679430 0.3611330 0.4173388 0.4258088 0.4604563 0.5018118 0.5361632 0.5455612 0.5657343 0.5719302 0.5751442 0.5772984 0.5858835 0.6017189 0.6165525 0.6420866 0.7020712 0.7066715 0.7221248 0.7278807 0.7381502 0.7630323 0.7849447 0.8209810 0.9133064 0.9328737 0.9663856 0.9897918 1.0103136 1.0798237 1.0974522 1.1460582 1.1794277 1.2074547 1.2397462 1.3146650 1.3482277 1.4086977 1.4511830 1.4857576 1.5415183 1.5495272 1.6649845 1.7345502 1.7594171 1.8209473 1.9310746 1.9439121 2.0035854 2.0701489 2.0857033 2.1374240 2.1820756 2.2250490 2.2540481 2.2771224 2.3303098 2.3574401 2.3968721 2.4145506 2.4437840 2.4933587 2.5281802 2.5673120 2.5905347 2.6188719 2.6624160 2.6961555 2.7258311 2.7678333 2.8133067 2.8379706 2.8634127 2.8722204 2.8967349 2.9148597 2.9649097 2.9895657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1793.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.19048 133 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608655 -3.1602963 -3.1593859 -3.1567203 -3.1463754 -3.1455653 -3.1441911 -3.1414926 -3.1412589 -3.1409864 -3.1405891 -3.1400444 -0.1501367 0.1147068 0.1816949 0.2745178 0.3584170 0.4091836 0.4250101 0.4672530 0.4981931 0.5355775 0.5439386 0.5704588 0.5725476 0.5754839 0.5790449 0.5920072 0.6015894 0.6175841 0.6445799 0.6989780 0.7017222 0.7190063 0.7271315 0.7386074 0.7601778 0.7823040 0.8303866 0.9091161 0.9296465 0.9593191 0.9845604 1.0099138 1.0853090 1.1111443 1.1504847 1.1670744 1.2162917 1.2353058 1.3179810 1.3596043 1.4112402 1.4825382 1.4966049 1.5321151 1.5732545 1.6833902 1.7144332 1.7664945 1.8239781 1.9120991 1.9294311 1.9881477 2.0350762 2.0793166 2.1251563 2.1804576 2.2112679 2.2442544 2.2796804 2.3238758 2.3485563 2.3859622 2.4135456 2.4389715 2.4953902 2.5185418 2.5715602 2.6014021 2.6307166 2.6594136 2.6872927 2.7258561 2.7604685 2.7983889 2.8120094 2.8462091 2.8800679 2.8911138 2.9311807 2.9650810 2.9956625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7944.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 1768.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.23810 134 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608877 -3.1603340 -3.1592067 -3.1568539 -3.1464481 -3.1456784 -3.1439819 -3.1414732 -3.1412265 -3.1410261 -3.1406347 -3.1400273 -0.1394342 0.0934214 0.1849009 0.2800461 0.3548614 0.3983861 0.4303530 0.4729409 0.4933047 0.5305427 0.5464927 0.5697701 0.5741470 0.5770811 0.5824133 0.5958728 0.6044921 0.6192999 0.6459139 0.6909427 0.7003247 0.7155990 0.7266638 0.7386455 0.7570426 0.7782192 0.8402784 0.9054670 0.9275178 0.9574466 0.9786292 1.0113526 1.0846694 1.1246859 1.1455542 1.1676304 1.2215346 1.2390280 1.3287530 1.3674392 1.4128309 1.4788920 1.5297459 1.5468799 1.5898604 1.6697249 1.7106287 1.7793838 1.8333731 1.9058759 1.9207734 1.9654509 1.9995836 2.0715791 2.1112527 2.1725013 2.1932077 2.2421340 2.2724714 2.3032724 2.3261257 2.3750443 2.4122346 2.4353308 2.4958581 2.5164516 2.5776175 2.6112296 2.6269004 2.6541024 2.6989585 2.7227520 2.7500121 2.7810487 2.7946161 2.8324007 2.8699578 2.9003332 2.9529771 2.9624574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.14286 0.28571 135 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608935 -3.1603904 -3.1590027 -3.1570126 -3.1464969 -3.1458143 -3.1437449 -3.1415410 -3.1412718 -3.1409102 -3.1406842 -3.1400299 -0.1264698 0.0690783 0.1916565 0.2830461 0.3509246 0.3911012 0.4360218 0.4757111 0.4899461 0.5253440 0.5493510 0.5676680 0.5737079 0.5789112 0.5871417 0.5965138 0.6088004 0.6224493 0.6458625 0.6822304 0.6997418 0.7121513 0.7266441 0.7384068 0.7537817 0.7738183 0.8473482 0.9030944 0.9198130 0.9622509 0.9812544 1.0140195 1.0844256 1.1106056 1.1579595 1.1730137 1.2267579 1.2525258 1.3301043 1.3728409 1.4240087 1.4732844 1.5321311 1.5772836 1.5981817 1.6774640 1.7034439 1.7923375 1.8460283 1.8944967 1.9210436 1.9489045 1.9705503 2.0616779 2.0943780 2.1561445 2.1810114 2.2410504 2.2519413 2.2853261 2.3052930 2.3636769 2.3987677 2.4301698 2.4876724 2.5154453 2.5709981 2.6081783 2.6366038 2.6599392 2.6982134 2.7261236 2.7432037 2.7675689 2.7968542 2.8298009 2.8641136 2.8958219 2.9525426 2.9915748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4605.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 3531.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.33333 136 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608805 -3.1604586 -3.1587815 -3.1571934 -3.1465199 -3.1459570 -3.1434873 -3.1417166 -3.1412464 -3.1408082 -3.1407006 -3.1400519 -0.1113193 0.0435458 0.2007825 0.2814609 0.3490817 0.3866398 0.4409641 0.4734576 0.4910769 0.5217991 0.5508322 0.5658820 0.5726110 0.5804925 0.5908900 0.5967815 0.6101701 0.6271167 0.6449115 0.6743993 0.6996426 0.7090022 0.7272938 0.7381843 0.7507392 0.7694097 0.8517492 0.9002374 0.9120111 0.9563677 1.0023149 1.0209682 1.0830812 1.0984226 1.1492927 1.1926457 1.2426756 1.2663553 1.3203381 1.3706428 1.4357549 1.4800673 1.5095968 1.5943052 1.6222372 1.6881386 1.7143696 1.8022956 1.8478538 1.8766737 1.9135250 1.9463193 1.9706695 2.0480945 2.0720881 2.1375029 2.1701570 2.2266898 2.2366575 2.2681867 2.2970627 2.3502335 2.3837284 2.4222294 2.4778403 2.5118393 2.5452961 2.6032082 2.6341370 2.6679983 2.7034469 2.7249043 2.7396866 2.7800816 2.8082790 2.8379845 2.8619698 2.8877127 2.9629498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4845.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 3566.072 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.38095 137 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608509 -3.1605327 -3.1585500 -3.1573944 -3.1465143 -3.1460963 -3.1432218 -3.1419370 -3.1411896 -3.1408407 -3.1405910 -3.1400954 -0.0940785 0.0179062 0.2116537 0.2744074 0.3514281 0.3829540 0.4447575 0.4682497 0.4955863 0.5200110 0.5504794 0.5636852 0.5729524 0.5818443 0.5916418 0.5979936 0.6099790 0.6297069 0.6453330 0.6679986 0.6999378 0.7063378 0.7286543 0.7378832 0.7486994 0.7648686 0.8554484 0.8922731 0.9115119 0.9473842 1.0160431 1.0424568 1.0714917 1.1046614 1.1363559 1.2102277 1.2587512 1.2726395 1.3209433 1.3512115 1.4275597 1.4907649 1.5213464 1.5745831 1.6561663 1.7040094 1.7358187 1.8014951 1.8332556 1.8583933 1.9225173 1.9511683 1.9866825 2.0300511 2.0476833 2.1170498 2.1585009 2.2036386 2.2301348 2.2551807 2.2976157 2.3424271 2.3657198 2.4119869 2.4693615 2.5085168 2.5235671 2.5867373 2.6319569 2.6549777 2.7041008 2.7274011 2.7532574 2.7922738 2.8308799 2.8476872 2.8641681 2.8958353 2.9798626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3577.474 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.14286 0.42857 138 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608058 -3.1606090 -3.1583120 -3.1576098 -3.1464789 -3.1462221 -3.1429543 -3.1421767 -3.1411228 -3.1409077 -3.1404626 -3.1401592 -0.0748676 -0.0071586 0.2238438 0.2633595 0.3572902 0.3783548 0.4480083 0.4623023 0.5018917 0.5183386 0.5500031 0.5597651 0.5758354 0.5827064 0.5910180 0.5965789 0.6123460 0.6275744 0.6488937 0.6628044 0.7005282 0.7042167 0.7305511 0.7368832 0.7488213 0.7601470 0.8599921 0.8825767 0.9155300 0.9380943 1.0240185 1.0543229 1.0703110 1.1127196 1.1371274 1.2229516 1.2492366 1.2816285 1.3277752 1.3349911 1.4133633 1.4997727 1.5315046 1.5720795 1.6801957 1.7102793 1.7506474 1.7905278 1.8251939 1.8534493 1.9353551 1.9700287 1.9885511 2.0098947 2.0331076 2.0945374 2.1502505 2.1818514 2.2290890 2.2471151 2.3006981 2.3397361 2.3523646 2.3976036 2.4647713 2.4916569 2.5264120 2.5711281 2.6232918 2.6405179 2.7059639 2.7308217 2.7642754 2.7938861 2.8435093 2.8461006 2.8940733 2.9252291 2.9987463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3538.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.14286 0.47619 139 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607483 -3.1606821 -3.1580727 -3.1578373 -3.1464184 -3.1463311 -3.1426864 -3.1424269 -3.1410515 -3.1409796 -3.1403443 -3.1402423 -0.0538387 -0.0311853 0.2369363 0.2503919 0.3647552 0.3721570 0.4517810 0.4566067 0.5087879 0.5147001 0.5515003 0.5551820 0.5796567 0.5822959 0.5910607 0.5931288 0.6173102 0.6228211 0.6535932 0.6582043 0.7013954 0.7025916 0.7327468 0.7349898 0.7513811 0.7554623 0.8660157 0.8736162 0.9216887 0.9293516 1.0327919 1.0431834 1.0869324 1.1013400 1.1693981 1.2056190 1.2543444 1.2731665 1.3246763 1.3350401 1.4285680 1.4644952 1.5602975 1.5776563 1.6898121 1.7043358 1.7591033 1.7765826 1.8370983 1.8512276 1.9523450 1.9715597 1.9842145 1.9930221 2.0428570 2.0688918 2.1523316 2.1642926 2.2331341 2.2398216 2.3089287 2.3234470 2.3628937 2.3800741 2.4665206 2.4757111 2.5397092 2.5556037 2.6202877 2.6271493 2.7149787 2.7250604 2.7765373 2.7877506 2.8430789 2.8446241 2.9340624 2.9510406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4776.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 1804.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.19048 0.09524 140 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608346 -3.1603338 -3.1594439 -3.1566452 -3.1463002 -3.1455870 -3.1442204 -3.1415544 -3.1413187 -3.1408529 -3.1405737 -3.1401021 -0.1561198 0.1163415 0.1949861 0.2698849 0.3590522 0.4135225 0.4327653 0.4602825 0.4962806 0.5300443 0.5555990 0.5641844 0.5717184 0.5755557 0.5781038 0.5849861 0.6040945 0.6159992 0.6415674 0.6978557 0.7066650 0.7221127 0.7284626 0.7388687 0.7625483 0.7817720 0.8270343 0.9123905 0.9333575 0.9604132 0.9790883 1.0200525 1.0744278 1.1120091 1.1452276 1.1826271 1.2056191 1.2467226 1.3196202 1.3439068 1.3844547 1.4532615 1.4820628 1.5337555 1.5985577 1.6632824 1.7081709 1.7709041 1.8395513 1.9193449 1.9481518 2.0016134 2.0571441 2.1030573 2.1255702 2.1661062 2.2348896 2.2402053 2.2638665 2.3331337 2.3466598 2.3977343 2.4189609 2.4429725 2.4955364 2.5446692 2.5611540 2.5839629 2.6168875 2.6752579 2.6939857 2.7204821 2.7593131 2.8059515 2.8225455 2.8434531 2.8794868 2.9108878 2.9423275 2.9577695 2.9914892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3586.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.19048 0.14286 141 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608652 -3.1602966 -3.1593841 -3.1567217 -3.1463753 -3.1455638 -3.1441899 -3.1414932 -3.1412591 -3.1409866 -3.1405889 -3.1400461 -0.1501368 0.1147123 0.1816490 0.2746282 0.3585587 0.4074764 0.4282326 0.4635808 0.5003474 0.5310828 0.5510515 0.5673688 0.5720508 0.5764686 0.5795030 0.5904463 0.6033599 0.6169661 0.6441759 0.6969453 0.7043144 0.7186245 0.7270267 0.7386074 0.7602755 0.7827804 0.8289949 0.9111319 0.9294187 0.9589728 0.9841962 1.0112036 1.0787851 1.1157816 1.1520109 1.1680651 1.2170943 1.2286204 1.3227581 1.3614827 1.4106586 1.4805445 1.4974934 1.5279659 1.5752108 1.6826035 1.7206154 1.7605003 1.8304207 1.8988887 1.9248920 1.9986846 2.0566427 2.0784472 2.1115624 2.1660932 2.2239625 2.2392964 2.2757343 2.3306411 2.3497776 2.3905839 2.4106202 2.4222227 2.4923411 2.5450146 2.5734619 2.5848834 2.6307303 2.6659140 2.6984662 2.7082996 2.7636853 2.8065815 2.8264917 2.8402032 2.8626462 2.9031575 2.9251917 2.9671289 2.9814058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1799.011 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.19048 0.19048 142 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608867 -3.1602815 -3.1592888 -3.1568261 -3.1464442 -3.1455891 -3.1441120 -3.1414326 -3.1412731 -3.1410337 -3.1406150 -3.1400004 -0.1418042 0.1079963 0.1714307 0.2789651 0.3567051 0.3979643 0.4291832 0.4682361 0.5003669 0.5330573 0.5448421 0.5700945 0.5731602 0.5774445 0.5816752 0.5965730 0.6031352 0.6188708 0.6463347 0.6959378 0.6993403 0.7148644 0.7258168 0.7383764 0.7571393 0.7812580 0.8353809 0.9100236 0.9282646 0.9553017 0.9834463 1.0082786 1.0905012 1.1139975 1.1344677 1.1749139 1.2111695 1.2393441 1.3328877 1.3790504 1.4277906 1.4922276 1.5209673 1.5372866 1.5681037 1.6919708 1.7124667 1.7428354 1.8359285 1.8833139 1.9172480 1.9917151 2.0289189 2.0694380 2.0994886 2.1610990 2.2019346 2.2327578 2.2778528 2.3261347 2.3387015 2.3819065 2.3984106 2.4284265 2.4852376 2.5354999 2.5833619 2.5975780 2.6412869 2.6636174 2.6873191 2.7105577 2.7550921 2.7999703 2.8067276 2.8350067 2.8767400 2.8871364 2.9312917 2.9712101 2.9960748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3547.897 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.19048 0.23810 143 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608937 -3.1602941 -3.1591539 -3.1569562 -3.1464952 -3.1456651 -3.1439778 -3.1414599 -3.1413481 -3.1409296 -3.1406493 -3.1399675 -0.1311670 0.0933708 0.1686364 0.2815972 0.3528386 0.3906462 0.4328180 0.4727102 0.4980150 0.5318036 0.5419618 0.5686843 0.5752633 0.5783556 0.5858031 0.6002095 0.6055574 0.6217445 0.6475441 0.6909862 0.6964130 0.7111522 0.7249575 0.7381625 0.7535019 0.7783685 0.8426217 0.9083002 0.9285649 0.9554727 0.9811505 1.0089164 1.0910473 1.1074178 1.1355450 1.1692143 1.2152789 1.2588621 1.3498720 1.3886138 1.4354981 1.4922778 1.5330432 1.5627047 1.5868846 1.6650103 1.7119061 1.7341873 1.8444573 1.8747139 1.9268446 1.9748888 1.9949345 2.0627750 2.0887607 2.1523203 2.1773506 2.2343508 2.2696320 2.2957232 2.3300387 2.3621803 2.3928738 2.4364943 2.4823606 2.5262176 2.5952413 2.6098558 2.6329518 2.6552141 2.7023992 2.7142362 2.7452282 2.7745125 2.7963274 2.8325507 2.8716776 2.8948806 2.9485606 2.9796456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3547.897 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.19048 0.28571 144 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608834 -3.1603333 -3.1589856 -3.1571108 -3.1465244 -3.1457762 -3.1437982 -3.1416581 -3.1412936 -3.1407972 -3.1406804 -3.1399563 -0.1182860 0.0725696 0.1725837 0.2805139 0.3488588 0.3869255 0.4374707 0.4765347 0.4947847 0.5260142 0.5436427 0.5662298 0.5756803 0.5796187 0.5908389 0.6000401 0.6102028 0.6256117 0.6476260 0.6829539 0.6961243 0.7075803 0.7246087 0.7379137 0.7500076 0.7752532 0.8473765 0.9065981 0.9234406 0.9632661 0.9859918 1.0107065 1.0789904 1.0956384 1.1452042 1.1714042 1.2299299 1.2778122 1.3598023 1.3900822 1.4510101 1.4789218 1.5390855 1.5875355 1.6056593 1.6581261 1.6946609 1.7441197 1.8432344 1.8795875 1.9278929 1.9562379 1.9758066 2.0513522 2.0757497 2.1409240 2.1620464 2.2372105 2.2555177 2.2662606 2.3089359 2.3489736 2.3811602 2.4292445 2.4824704 2.5206593 2.5869675 2.6153124 2.6276343 2.6621790 2.7031157 2.7285930 2.7421477 2.7532050 2.8016755 2.8352222 2.8676116 2.8928514 2.9669655 2.9976638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1777.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.19048 0.33333 145 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608576 -3.1603925 -3.1587929 -3.1572881 -3.1465295 -3.1459072 -3.1435876 -3.1418839 -3.1412282 -3.1407680 -3.1406128 -3.1399678 -0.1032405 0.0488303 0.1807683 0.2739973 0.3482788 0.3849133 0.4423310 0.4788215 0.4921850 0.5206465 0.5450498 0.5631987 0.5757562 0.5814114 0.5948688 0.5998274 0.6126839 0.6295320 0.6472316 0.6753015 0.6962125 0.7044106 0.7249103 0.7373418 0.7476917 0.7720199 0.8500045 0.9009604 0.9210048 0.9640141 1.0018775 1.0180533 1.0634340 1.0922714 1.1305934 1.2014328 1.2479945 1.2944762 1.3451901 1.3975797 1.4539675 1.4860704 1.5230177 1.5950582 1.6206378 1.6791567 1.6971124 1.7586595 1.8289644 1.8756534 1.9167424 1.9421568 1.9893927 2.0327659 2.0556446 2.1330740 2.1555706 2.2186122 2.2442121 2.2563395 2.2888292 2.3336600 2.3663089 2.4190947 2.4773671 2.5169072 2.5654099 2.5998698 2.6311739 2.6792094 2.6955658 2.7134322 2.7508697 2.7803199 2.8122144 2.8406816 2.8704624 2.8884221 2.9840126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3538.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.19048 0.38095 146 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608157 -3.1604638 -3.1585821 -3.1574839 -3.1465072 -3.1460434 -3.1433556 -3.1421207 -3.1411593 -3.1408186 -3.1404766 -3.1400012 -0.0861310 0.0241810 0.1916529 0.2626336 0.3519884 0.3825567 0.4471196 0.4767168 0.4935282 0.5170131 0.5451002 0.5591836 0.5772966 0.5832807 0.5955672 0.6017777 0.6131838 0.6308417 0.6483512 0.6688929 0.6964910 0.7018521 0.7258557 0.7358578 0.7477740 0.7683531 0.8525816 0.8909645 0.9245029 0.9598668 1.0083157 1.0374801 1.0506374 1.0981503 1.1185748 1.2303715 1.2682008 1.2993444 1.3323127 1.3847319 1.4501861 1.4996614 1.5237901 1.5670906 1.6534640 1.7035967 1.7181737 1.7686576 1.8142755 1.8487871 1.9094994 1.9567622 1.9992364 2.0095590 2.0350464 2.1249920 2.1519153 2.1941801 2.2369476 2.2509905 2.2825350 2.3187187 2.3499516 2.4086966 2.4708177 2.5098766 2.5513581 2.5798640 2.6255753 2.6679793 2.7046053 2.7128218 2.7623975 2.7962205 2.8381766 2.8513553 2.8728746 2.8992843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.19048 0.42857 147 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607599 -3.1605401 -3.1583619 -3.1576938 -3.1464590 -3.1461728 -3.1431125 -3.1423646 -3.1410897 -3.1408808 -3.1403464 -3.1400565 -0.0670859 -0.0002794 0.2044269 0.2485365 0.3584456 0.3786702 0.4520954 0.4708451 0.4986969 0.5141429 0.5448909 0.5542666 0.5803158 0.5847939 0.5951451 0.6020444 0.6147927 0.6284693 0.6516577 0.6638151 0.6969069 0.6999123 0.7273158 0.7336323 0.7503090 0.7640503 0.8566231 0.8803790 0.9307216 0.9535758 1.0121078 1.0340879 1.0590462 1.0938971 1.1361629 1.2465218 1.2719718 1.2939754 1.3435501 1.3665004 1.4372259 1.4987117 1.5287943 1.5678986 1.6855677 1.7096722 1.7364870 1.7667141 1.8054525 1.8342519 1.9147073 1.9702320 1.9752975 2.0062836 2.0260133 2.1064708 2.1523846 2.1800230 2.2358326 2.2456135 2.2807178 2.3055404 2.3440564 2.3934823 2.4680770 2.4966662 2.5478649 2.5675229 2.6154097 2.6460664 2.7140048 2.7298147 2.7652141 2.7921083 2.8567673 2.8716149 2.8836024 2.9316370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.19048 0.47619 148 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606921 -3.1606183 -3.1581363 -3.1579115 -3.1463844 -3.1462878 -3.1428618 -3.1426108 -3.1410171 -3.1409481 -3.1402313 -3.1401326 -0.0462711 -0.0239037 0.2185432 0.2334778 0.3658937 0.3729624 0.4577052 0.4640859 0.5048978 0.5103237 0.5461337 0.5494892 0.5834118 0.5850866 0.5961215 0.5991049 0.6190459 0.6240695 0.6556437 0.6596055 0.6975500 0.6985080 0.7291506 0.7313010 0.7544366 0.7592533 0.8626992 0.8707343 0.9381895 0.9460760 1.0172953 1.0246171 1.0706827 1.0820278 1.1754894 1.2183176 1.2806437 1.2937324 1.3574888 1.3605798 1.4365767 1.4613915 1.5569386 1.5728711 1.7051324 1.7204603 1.7291964 1.7508610 1.8161367 1.8297138 1.9338506 1.9534306 1.9717764 1.9850027 2.0485115 2.0784028 2.1602174 2.1700945 2.2396561 2.2428289 2.2811612 2.2907794 2.3552238 2.3740762 2.4717342 2.4820797 2.5516815 2.5596223 2.6144611 2.6264219 2.7264283 2.7350995 2.7700448 2.7818019 2.8636487 2.8690657 2.9238680 2.9584608 2.9881062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1793.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.09524 149 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608722 -3.1603852 -3.1592338 -3.1567796 -3.1463935 -3.1457209 -3.1439561 -3.1415323 -3.1411822 -3.1409899 -3.1406312 -3.1400955 -0.1453719 0.0918554 0.2006105 0.2777358 0.3548868 0.4071977 0.4332386 0.4632834 0.4933959 0.5248558 0.5601311 0.5667191 0.5707350 0.5767555 0.5819260 0.5882768 0.6073925 0.6162723 0.6426779 0.6895868 0.7046304 0.7190112 0.7282831 0.7390325 0.7598155 0.7773846 0.8381117 0.9075285 0.9324244 0.9490754 0.9728797 1.0247124 1.0776878 1.1287929 1.1562367 1.1723260 1.2141520 1.2405265 1.3168807 1.3517599 1.3903841 1.4587239 1.5055441 1.5516053 1.5997891 1.6740886 1.7189571 1.7845494 1.8480546 1.8938392 1.9252153 1.9863144 2.0400603 2.0852587 2.1124045 2.1537694 2.2186478 2.2341003 2.2555269 2.3131123 2.3345376 2.3719858 2.4226080 2.4413510 2.5050674 2.5452926 2.5522722 2.5922253 2.6257705 2.6750478 2.6860990 2.7255516 2.7505240 2.7924019 2.8135662 2.8249121 2.8747561 2.8942455 2.9519849 2.9736808 2.9960904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 620 128 allocate hpanel 1.2 MB dimensions 620 128 allocate spanelus 1.2 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 620 4 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) 84 allocate YL 0.6 MB dimensions 15 620 4 allocate phsc 0.0 MB dimensions 620 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7944.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4707.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 3574.920 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.23810 0.14286 150 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608877 -3.1603342 -3.1592051 -3.1568547 -3.1464481 -3.1456770 -3.1439812 -3.1414736 -3.1412258 -3.1410271 -3.1406338 -3.1400289 -0.1394345 0.0934249 0.1847986 0.2803039 0.3549946 0.3986212 0.4323257 0.4647120 0.4990073 0.5256675 0.5561451 0.5683633 0.5709724 0.5778003 0.5839134 0.5927286 0.6070124 0.6183433 0.6447504 0.6894741 0.7028320 0.7150794 0.7264143 0.7385732 0.7571914 0.7786331 0.8382171 0.9077700 0.9324401 0.9524497 0.9781038 1.0143241 1.0749847 1.1320913 1.1428372 1.1764291 1.2108913 1.2368025 1.3386524 1.3658879 1.4170980 1.4789872 1.5204137 1.5439508 1.5919784 1.6658098 1.7261120 1.7756911 1.8392206 1.8713423 1.9146194 1.9898991 2.0391414 2.0732478 2.0905237 2.1496667 2.2071143 2.2331167 2.2577721 2.3081042 2.3393898 2.3770275 2.3924867 2.4339591 2.4987700 2.5457855 2.5733857 2.5952585 2.6356917 2.6640224 2.6861444 2.7186988 2.7544794 2.7949521 2.8130642 2.8256342 2.8674449 2.8990243 2.9424565 2.9613899 2.9899992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3547.897 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.23810 0.19048 151 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608932 -3.1602941 -3.1591525 -3.1569575 -3.1464952 -3.1456635 -3.1439768 -3.1414608 -3.1413473 -3.1409302 -3.1406485 -3.1399694 -0.1311673 0.0933748 0.1685727 0.2817440 0.3528496 0.3917977 0.4325001 0.4678973 0.5014682 0.5274468 0.5487936 0.5691565 0.5725320 0.5799029 0.5864967 0.5978337 0.6069311 0.6214858 0.6465269 0.6892727 0.6989560 0.7107151 0.7247464 0.7380836 0.7535748 0.7782867 0.8423009 0.9083988 0.9330338 0.9520348 0.9812194 1.0100951 1.0820371 1.1116708 1.1378858 1.1728566 1.2092637 1.2588484 1.3544966 1.3899782 1.4364452 1.4985795 1.5240109 1.5502036 1.5963740 1.6640728 1.7057415 1.7519334 1.8377387 1.8573104 1.9254323 1.9895694 2.0197257 2.0630468 2.0782242 2.1404499 2.1821767 2.2242992 2.2574250 2.3101700 2.3219797 2.3648472 2.3899978 2.4357225 2.4853693 2.5449930 2.5935526 2.5982546 2.6399483 2.6600586 2.6883168 2.7086808 2.7454150 2.7995905 2.8106809 2.8251203 2.8709878 2.8955003 2.9340747 2.9685834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.010 3605.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.23810 152 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608856 -3.1602789 -3.1590678 -3.1570855 -3.1465275 -3.1456969 -3.1439252 -3.1416347 -3.1413164 -3.1408004 -3.1406700 -3.1399252 -0.1206175 0.0880661 0.1571198 0.2801558 0.3490178 0.3888805 0.4341624 0.4714186 0.5016249 0.5285851 0.5416568 0.5671963 0.5743411 0.5818309 0.5907518 0.6015285 0.6084667 0.6253174 0.6476486 0.6880528 0.6939868 0.7065913 0.7234263 0.7375238 0.7497541 0.7771688 0.8464603 0.9089796 0.9343316 0.9534611 0.9805892 1.0120315 1.0801021 1.1074087 1.1313433 1.1550776 1.2279984 1.2830093 1.3720608 1.4100797 1.4440546 1.5076160 1.5297815 1.5648255 1.6161630 1.6577703 1.6842231 1.7166569 1.8307100 1.8681776 1.9415098 1.9784566 1.9932782 2.0494641 2.0751779 2.1289707 2.1556499 2.2234859 2.2502515 2.2877585 2.3117667 2.3421774 2.3835884 2.4509231 2.4703846 2.5391281 2.5985848 2.6045762 2.6390724 2.6607515 2.6953089 2.7114859 2.7407449 2.7810728 2.8072569 2.8345075 2.8672516 2.9008248 2.9425343 2.9882214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.28571 153 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608622 -3.1602925 -3.1589460 -3.1572372 -3.1465381 -3.1457714 -3.1438186 -3.1418569 -3.1412544 -3.1407275 -3.1406290 -3.1398988 -0.1078489 0.0744416 0.1546096 0.2735449 0.3471076 0.3884744 0.4371646 0.4750212 0.5005695 0.5246317 0.5390575 0.5639812 0.5757813 0.5832055 0.5958156 0.6020703 0.6122286 0.6292008 0.6482019 0.6828299 0.6919946 0.7028395 0.7226195 0.7364254 0.7471753 0.7759428 0.8479354 0.9070802 0.9325746 0.9619047 0.9834573 1.0174996 1.0640440 1.1039822 1.1280147 1.1582093 1.2489091 1.3053085 1.3848234 1.4118816 1.4626263 1.4955221 1.5431162 1.5849594 1.6225009 1.6447837 1.6903941 1.6956844 1.8183789 1.8879771 1.9330625 1.9582941 1.9895723 2.0335820 2.0662787 2.1208032 2.1402023 2.2214641 2.2437461 2.2581408 2.3011016 2.3204218 2.3730822 2.4332236 2.4787197 2.5330559 2.5809857 2.6052958 2.6519971 2.6632688 2.6886908 2.7277060 2.7522281 2.7607192 2.8094719 2.8419136 2.8688393 2.9034048 2.9622872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11007.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.33333 154 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608210 -3.1603321 -3.1587913 -3.1574067 -3.1465249 -3.1458758 -3.1436654 -3.1420899 -3.1411856 -3.1407596 -3.1404866 -3.1398952 -0.0929451 0.0544529 0.1598617 0.2617739 0.3493026 0.3882027 0.4413981 0.4785407 0.4985820 0.5176052 0.5394700 0.5596268 0.5775244 0.5849412 0.5990317 0.6029595 0.6151853 0.6319018 0.6490417 0.6758422 0.6919140 0.6996185 0.7224086 0.7342662 0.7472006 0.7744310 0.8479136 0.8994770 0.9340720 0.9660349 0.9931997 1.0264138 1.0527121 1.0945986 1.1141682 1.1908846 1.2686933 1.3232380 1.3683129 1.4241849 1.4727131 1.4955249 1.5378310 1.5905361 1.6112582 1.6572649 1.6960770 1.7195541 1.8090450 1.8788805 1.9144571 1.9510455 1.9975143 2.0163229 2.0458124 2.1223885 2.1382337 2.2002787 2.2361168 2.2505957 2.2866314 2.3014950 2.3579871 2.4139985 2.4792156 2.5289620 2.5598669 2.6033620 2.6391403 2.6777482 2.6888881 2.7212432 2.7564004 2.7888548 2.8169198 2.8517922 2.8778312 2.9009543 2.9841525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.38095 155 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607662 -3.1603916 -3.1586124 -3.1575956 -3.1464871 -3.1459968 -3.1434797 -3.1423284 -3.1411183 -3.1408067 -3.1403480 -3.1399140 -0.0760152 0.0316735 0.1698143 0.2466667 0.3548269 0.3865135 0.4468548 0.4804074 0.4962699 0.5123389 0.5395972 0.5542636 0.5801378 0.5871810 0.5985199 0.6063530 0.6162990 0.6320830 0.6511857 0.6695298 0.6921228 0.6970980 0.7227740 0.7315378 0.7496684 0.7721153 0.8487287 0.8884580 0.9392278 0.9656482 1.0008194 1.0260339 1.0567171 1.0864529 1.1129358 1.2276818 1.2861411 1.3212647 1.3550145 1.4209939 1.4711140 1.5143271 1.5265828 1.5590025 1.6381446 1.6822826 1.7060547 1.7456777 1.8031336 1.8481378 1.8963092 1.9647269 1.9803418 2.0123800 2.0276123 2.1267599 2.1418544 2.1757992 2.2239829 2.2507447 2.2779283 2.2900424 2.3391978 2.4012049 2.4741848 2.5158512 2.5520746 2.5906146 2.6232513 2.6788957 2.6961735 2.7211330 2.7688843 2.7978721 2.8439113 2.8696320 2.8895591 2.9030592 2.9948478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.42857 156 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607001 -3.1604655 -3.1584158 -3.1577946 -3.1464252 -3.1461219 -3.1432690 -3.1425676 -3.1410509 -3.1408607 -3.1402239 -3.1399577 -0.0572016 0.0082414 0.1826416 0.2301282 0.3621190 0.3827561 0.4534965 0.4768490 0.4974685 0.5091610 0.5395783 0.5485744 0.5834177 0.5891108 0.5981596 0.6071941 0.6178865 0.6298899 0.6542731 0.6645688 0.6924477 0.6952426 0.7236300 0.7289405 0.7538016 0.7686084 0.8519139 0.8769621 0.9459190 0.9631887 1.0051326 1.0186285 1.0609820 1.0766504 1.1396669 1.2546416 1.2859954 1.3085707 1.3646753 1.4061062 1.4638524 1.4955868 1.5345358 1.5650567 1.6652971 1.6943125 1.7189753 1.7631533 1.7897045 1.8286641 1.8931567 1.9573813 1.9641830 2.0042731 2.0309796 2.1135681 2.1499641 2.1690523 2.2144501 2.2439602 2.2675573 2.2902486 2.3327574 2.3863533 2.4731773 2.5004877 2.5473960 2.5715399 2.6190857 2.6626728 2.7108781 2.7364369 2.7724508 2.7954652 2.8647852 2.8902883 2.8957825 2.9315338 2.9756574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.23810 0.47619 157 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606238 -3.1605435 -3.1582101 -3.1580005 -3.1463406 -3.1462389 -3.1430420 -3.1428054 -3.1409843 -3.1409201 -3.1401126 -3.1400242 -0.0366929 -0.0147510 0.1973949 0.2134313 0.3698658 0.3770209 0.4611382 0.4693287 0.5017369 0.5059775 0.5406396 0.5437002 0.5866107 0.5889028 0.6002710 0.6041790 0.6217581 0.6261684 0.6574998 0.6607704 0.6930379 0.6939489 0.7249602 0.7267339 0.7588402 0.7640117 0.8579312 0.8664973 0.9528181 0.9588363 1.0084791 1.0125889 1.0632868 1.0683269 1.1814403 1.2263866 1.2987529 1.3113627 1.3783764 1.3938055 1.4556691 1.4651745 1.5583845 1.5713144 1.6832568 1.6959215 1.7309438 1.7542080 1.7932269 1.8149911 1.9084409 1.9343839 1.9648461 1.9840617 2.0562245 2.0855511 2.1618546 2.1689187 2.2141881 2.2276540 2.2715951 2.2816111 2.3463401 2.3667830 2.4783978 2.4881920 2.5458320 2.5546299 2.6278376 2.6437226 2.7288605 2.7406219 2.7765866 2.7876703 2.8790453 2.8886173 2.9161320 2.9432429 2.9818584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 5.8 MB allocate Z 9.4 MB allocate spanel 1.2 MB dimensions 619 128 allocate hpanel 1.2 MB dimensions 619 128 allocate spanelus 1.2 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 619 4 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) 84 allocate YL 0.6 MB dimensions 15 619 4 allocate phsc 0.0 MB dimensions 619 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 8624.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4684.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 1762.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.28571 0.09524 158 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608912 -3.1604472 -3.1590048 -3.1569398 -3.1464607 -3.1458641 -3.1436760 -3.1415386 -3.1411538 -3.1409971 -3.1406948 -3.1401066 -0.1323499 0.0658719 0.2081722 0.2835850 0.3512007 0.4009910 0.4354133 0.4615925 0.4947806 0.5206293 0.5627926 0.5672642 0.5705821 0.5774955 0.5861693 0.5905049 0.6087767 0.6194910 0.6422732 0.6809882 0.7033861 0.7158884 0.7284540 0.7384481 0.7570410 0.7722187 0.8466629 0.9031103 0.9286718 0.9397566 0.9792195 1.0315504 1.0822166 1.1322485 1.1503752 1.1891394 1.2142601 1.2429300 1.3057977 1.3580082 1.4083915 1.4641443 1.5265695 1.5444447 1.6070331 1.6884166 1.7445665 1.7940548 1.8502177 1.8799944 1.9169081 1.9617897 2.0303411 2.0659020 2.0985909 2.1477516 2.1997303 2.2109544 2.2527772 2.2815303 2.3213595 2.3533814 2.4094033 2.4507248 2.5046093 2.5238555 2.5502240 2.6051846 2.6257264 2.6719421 2.6865242 2.7312878 2.7540068 2.7896809 2.7996247 2.8227615 2.8740153 2.8840429 2.9345255 2.9912210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.14286 159 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608939 -3.1603900 -3.1590015 -3.1570134 -3.1464969 -3.1458134 -3.1437447 -3.1415413 -3.1412706 -3.1409119 -3.1406832 -3.1400315 -0.1264706 0.0690769 0.1914907 0.2833565 0.3510976 0.3939395 0.4347976 0.4636538 0.4987410 0.5217688 0.5596119 0.5688785 0.5697053 0.5793000 0.5888513 0.5937294 0.6085741 0.6223157 0.6438423 0.6814151 0.7017644 0.7117683 0.7262065 0.7381658 0.7538756 0.7735464 0.8468109 0.9035360 0.9303230 0.9529259 0.9783627 1.0207785 1.0730714 1.1128248 1.1609147 1.1821678 1.2118741 1.2533399 1.3385250 1.3734587 1.4330846 1.4712785 1.5315506 1.5532552 1.6053079 1.6704837 1.7320770 1.7923098 1.8317095 1.8559013 1.9260255 1.9680039 2.0282935 2.0596711 2.0799231 2.1384208 2.1832688 2.2176729 2.2469044 2.2750024 2.3188600 2.3599333 2.3806323 2.4479620 2.4985333 2.5370779 2.5709365 2.6049283 2.6296253 2.6574421 2.6849591 2.7350212 2.7544048 2.7897229 2.7959753 2.8255729 2.8771280 2.8923796 2.9391990 2.9743882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1773.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.19048 160 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608834 -3.1603331 -3.1589836 -3.1571122 -3.1465239 -3.1457750 -3.1437972 -3.1416584 -3.1412930 -3.1407990 -3.1406796 -3.1399580 -0.1182872 0.0725680 0.1724559 0.2806545 0.3491517 0.3907893 0.4336938 0.4666278 0.5015909 0.5232876 0.5520964 0.5683056 0.5713308 0.5828007 0.5916561 0.5982997 0.6088778 0.6258293 0.6453363 0.6819165 0.6985025 0.7070012 0.7240666 0.7376021 0.7500328 0.7742951 0.8497062 0.9051956 0.9316922 0.9577712 0.9820467 1.0159720 1.0715451 1.0933276 1.1511918 1.1720325 1.2239999 1.2786644 1.3709761 1.3884508 1.4568303 1.4807668 1.5359498 1.5571182 1.6206256 1.6549948 1.7013982 1.7587018 1.8254031 1.8531565 1.9435082 1.9704409 2.0139320 2.0517135 2.0715667 2.1235504 2.1591999 2.2108635 2.2409653 2.2771485 2.3016879 2.3425474 2.3813314 2.4474479 2.4890568 2.5463018 2.5842694 2.6078128 2.6319744 2.6571217 2.6804208 2.7184702 2.7500842 2.8049468 2.8085320 2.8221614 2.8728173 2.8991246 2.9492381 2.9684131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3639.897 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.23810 161 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608613 -3.1602928 -3.1589446 -3.1572383 -3.1465380 -3.1457707 -3.1438173 -3.1418569 -3.1412537 -3.1407271 -3.1406296 -3.1399004 -0.1078497 0.0744411 0.1545470 0.2735251 0.3475351 0.3914959 0.4333033 0.4697853 0.5030699 0.5247806 0.5432149 0.5655599 0.5731558 0.5858929 0.5958322 0.6020659 0.6106881 0.6293949 0.6467278 0.6820777 0.6935096 0.7024316 0.7222240 0.7361438 0.7471373 0.7749190 0.8509173 0.9069448 0.9372470 0.9555866 0.9843799 1.0181159 1.0644527 1.0955440 1.1330112 1.1583863 1.2477549 1.3060350 1.3934369 1.4138819 1.4539057 1.5073304 1.5338682 1.5720209 1.6338731 1.6451304 1.6706638 1.7166613 1.8110163 1.8762981 1.9514886 1.9656119 1.9983253 2.0358472 2.0709262 2.1057322 2.1376395 2.2033503 2.2394188 2.2701249 2.2804990 2.3234107 2.3715613 2.4610807 2.4733026 2.5438293 2.5836896 2.6009202 2.6466160 2.6633974 2.6843185 2.7109454 2.7506498 2.7984245 2.8159286 2.8364404 2.8652456 2.9111492 2.9440972 2.9972327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.28571 162 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608226 -3.1602756 -3.1588723 -3.1573819 -3.1465307 -3.1458029 -3.1437864 -3.1420800 -3.1411962 -3.1407383 -3.1404929 -3.1398578 -0.0952265 0.0708175 0.1427929 0.2613656 0.3489411 0.3936091 0.4344175 0.4732030 0.5035461 0.5233651 0.5361218 0.5612587 0.5752103 0.5880351 0.6004583 0.6038175 0.6144349 0.6322018 0.6484297 0.6804598 0.6888740 0.6983718 0.7208631 0.7332474 0.7469215 0.7756873 0.8489678 0.9043134 0.9424496 0.9598739 0.9850159 1.0210187 1.0562600 1.1004258 1.1299705 1.1482040 1.2725188 1.3309266 1.4029884 1.4365029 1.4511436 1.5217719 1.5436696 1.5848808 1.6198455 1.6419005 1.6546741 1.7010865 1.8047145 1.8941830 1.9306316 1.9570993 1.9949623 2.0245463 2.0593806 2.0878234 2.1339442 2.1937832 2.2370463 2.2492856 2.2750623 2.3039639 2.3597667 2.4407164 2.4784934 2.5377396 2.5687627 2.5997586 2.6500969 2.6673470 2.6929628 2.7229560 2.7627852 2.7853328 2.8140897 2.8537437 2.8701799 2.9197709 2.9551219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.33333 163 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607702 -3.1602895 -3.1587680 -3.1575456 -3.1465027 -3.1458726 -3.1437044 -3.1423122 -3.1411353 -3.1407670 -3.1403510 -3.1398389 -0.0805096 0.0584251 0.1412614 0.2455073 0.3535920 0.3946894 0.4378062 0.4770159 0.5029352 0.5160091 0.5342847 0.5555806 0.5778742 0.5903050 0.6013306 0.6075500 0.6177741 0.6336060 0.6508057 0.6754113 0.6872638 0.6948868 0.7200333 0.7297542 0.7492026 0.7761912 0.8460036 0.8959770 0.9440240 0.9691267 0.9878818 1.0190530 1.0626041 1.0884786 1.1231652 1.1725156 1.2948171 1.3489219 1.3863108 1.4472063 1.4727525 1.5195197 1.5510777 1.5824506 1.6010581 1.6390486 1.6680655 1.7116111 1.8100494 1.8777057 1.9100692 1.9530938 1.9868425 2.0156885 2.0424730 2.0833608 2.1402554 2.1752661 2.2279397 2.2417474 2.2754830 2.2852947 2.3494899 2.4119875 2.4765006 2.5372149 2.5486673 2.6038228 2.6309812 2.6739749 2.7089449 2.7269441 2.7636639 2.7951886 2.8280379 2.8704016 2.8818256 2.9207576 2.9684199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.38095 164 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607042 -3.1603299 -3.1586301 -3.1577228 -3.1464512 -3.1459676 -3.1435746 -3.1425467 -3.1410728 -3.1408040 -3.1402178 -3.1398435 -0.0638205 0.0395207 0.1482349 0.2277670 0.3604132 0.3933652 0.4438371 0.4807447 0.4991836 0.5092742 0.5341860 0.5491034 0.5812836 0.5931759 0.6000698 0.6114168 0.6195889 0.6336932 0.6535710 0.6695074 0.6871433 0.6921816 0.7197507 0.7265894 0.7532235 0.7756870 0.8445805 0.8844016 0.9470168 0.9712411 0.9931481 1.0153330 1.0713320 1.0835080 1.1204100 1.2102152 1.3116045 1.3386562 1.3781769 1.4516604 1.4827654 1.5275924 1.5339734 1.5587973 1.6193533 1.6556787 1.6824123 1.7330558 1.8159455 1.8450553 1.8872459 1.9530859 1.9702481 2.0075340 2.0321173 2.0942031 2.1342788 2.1658840 2.2143616 2.2353763 2.2670210 2.2926058 2.3327559 2.3930025 2.4698500 2.5193801 2.5489463 2.5939137 2.6201186 2.6733668 2.7098650 2.7394829 2.7732011 2.7949237 2.8629659 2.8845967 2.8982626 2.9190909 2.9681169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.42857 165 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606284 -3.1603908 -3.1584669 -3.1579081 -3.1463791 -3.1460765 -3.1434072 -3.1427745 -3.1410103 -3.1408471 -3.1401004 -3.1398719 -0.0453244 0.0179909 0.1601580 0.2095162 0.3682817 0.3894841 0.4520950 0.4803627 0.4951488 0.5061275 0.5343223 0.5428769 0.5852167 0.5950461 0.5998167 0.6116674 0.6220922 0.6325296 0.6561801 0.6646522 0.6874518 0.6903044 0.7199906 0.7240370 0.7583913 0.7734463 0.8464125 0.8721455 0.9514991 0.9680232 0.9982321 1.0123229 1.0672718 1.0804758 1.1465908 1.2439277 1.2977079 1.3293686 1.3863002 1.4401566 1.4785383 1.5049930 1.5457357 1.5647986 1.6377024 1.6645550 1.7046615 1.7583883 1.7950232 1.8269794 1.8749339 1.9421599 1.9518667 2.0036005 2.0344890 2.1028940 2.1223960 2.1733380 2.1949756 2.2222876 2.2675799 2.3012190 2.3231220 2.3793301 2.4701939 2.5008713 2.5472630 2.5723464 2.6224418 2.6626168 2.7186917 2.7539259 2.7853913 2.7916478 2.8781460 2.8974153 2.9151229 2.9260146 2.9636014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.28571 0.47619 166 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605473 -3.1604663 -3.1582867 -3.1580985 -3.1462897 -3.1461867 -3.1432113 -3.1429992 -3.1409515 -3.1408961 -3.1400029 -3.1399252 -0.0252541 -0.0039575 0.1749923 0.1916851 0.3762638 0.3835629 0.4618029 0.4720503 0.4981149 0.5026617 0.5353378 0.5380970 0.5892186 0.5928353 0.6035896 0.6082335 0.6260564 0.6298610 0.6585622 0.6611716 0.6880810 0.6890214 0.7207678 0.7220993 0.7640381 0.7693585 0.8520341 0.8609431 0.9568893 0.9626680 1.0034016 1.0084240 1.0673882 1.0726380 1.1882915 1.2313817 1.3016943 1.3236923 1.3980757 1.4183850 1.4766881 1.4870032 1.5620574 1.5715260 1.6515221 1.6636379 1.7320607 1.7610829 1.7833357 1.8086915 1.8824587 1.9111589 1.9638225 1.9857304 2.0553997 2.0804374 2.1431017 2.1680806 2.1889496 2.2053289 2.2766019 2.2886392 2.3412598 2.3621499 2.4780338 2.4881282 2.5446531 2.5529866 2.6328163 2.6472480 2.7373796 2.7530065 2.7899257 2.7933159 2.8857157 2.8970410 2.9185901 2.9277885 2.9917049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3509.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.33333 0.09524 167 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608913 -3.1605172 -3.1587662 -3.1571235 -3.1465000 -3.1460089 -3.1433882 -3.1416242 -3.1412074 -3.1408747 -3.1407476 -3.1401359 -0.1171273 0.0394298 0.2172637 0.2854580 0.3497663 0.3965771 0.4359537 0.4576445 0.4985398 0.5189945 0.5629739 0.5672921 0.5714935 0.5782698 0.5881141 0.5930009 0.6064111 0.6253943 0.6409739 0.6732995 0.7028040 0.7129760 0.7291431 0.7377453 0.7541257 0.7667410 0.8532290 0.8996417 0.9198129 0.9295253 1.0001145 1.0429488 1.0883611 1.1174082 1.1546920 1.1979997 1.2165820 1.2527252 1.2980052 1.3536610 1.4276296 1.4738082 1.5010039 1.5683501 1.6265960 1.6984603 1.7623396 1.8100967 1.8316024 1.8815167 1.9263243 1.9448192 2.0158146 2.0546796 2.0846502 2.1461163 2.1696067 2.1852659 2.2406774 2.2653564 2.2969996 2.3485465 2.3962885 2.4528772 2.4873489 2.5071490 2.5465838 2.6091811 2.6193265 2.6579744 2.6969308 2.7278695 2.7749149 2.7938698 2.8001451 2.8278989 2.8722045 2.8918663 2.9183200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4776.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 1785.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.14286 168 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608808 -3.1604583 -3.1587804 -3.1571935 -3.1465196 -3.1459557 -3.1434871 -3.1417172 -3.1412448 -3.1408092 -3.1407005 -3.1400536 -0.1113208 0.0435408 0.2005463 0.2815843 0.3498703 0.3921350 0.4348780 0.4608854 0.4997505 0.5204090 0.5612300 0.5684355 0.5698283 0.5810592 0.5924588 0.5943584 0.6073370 0.6274996 0.6423712 0.6739342 0.7011165 0.7088914 0.7265674 0.7376613 0.7506860 0.7682012 0.8549462 0.9002068 0.9224870 0.9463161 0.9928089 1.0348582 1.0736123 1.0957194 1.1533395 1.1974765 1.2292141 1.2710891 1.3243546 1.3785894 1.4422015 1.4755047 1.5139809 1.5614763 1.6384182 1.6819799 1.7382260 1.7854070 1.8376330 1.8557897 1.9341478 1.9549033 2.0118866 2.0515465 2.0721677 2.1329570 2.1574002 2.1892222 2.2349039 2.2563226 2.2931000 2.3433128 2.3748548 2.4559439 2.4824929 2.5307797 2.5673157 2.6004726 2.6206811 2.6465503 2.6945054 2.7340879 2.7730568 2.7858616 2.7965497 2.8359008 2.8853508 2.8972463 2.9325223 2.9907622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4650.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 3593.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.19048 169 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608575 -3.1603923 -3.1587909 -3.1572892 -3.1465292 -3.1459062 -3.1435869 -3.1418845 -3.1412273 -3.1407674 -3.1406140 -3.1399696 -0.1032428 0.0488229 0.1805732 0.2739102 0.3495786 0.3920691 0.4327144 0.4640537 0.5015788 0.5215517 0.5544854 0.5674302 0.5705671 0.5855993 0.5955089 0.5987327 0.6090188 0.6298958 0.6441523 0.6747366 0.6980555 0.7039418 0.7239125 0.7365945 0.7475211 0.7698419 0.8573149 0.9024389 0.9250961 0.9599239 0.9876559 1.0315346 1.0617596 1.0821512 1.1334846 1.2030013 1.2418757 1.2977177 1.3571332 1.4003827 1.4598604 1.4804911 1.5279702 1.5578488 1.6420694 1.6735467 1.7050608 1.7493829 1.8254957 1.8599885 1.9412490 1.9617291 2.0022389 2.0433153 2.0715274 2.1134100 2.1383845 2.1860709 2.2295501 2.2510122 2.2800182 2.3213461 2.3730910 2.4498989 2.4873336 2.5459700 2.5726530 2.6006372 2.6231839 2.6578488 2.6837419 2.7210448 2.7558904 2.8007792 2.8135910 2.8389139 2.8788790 2.9130181 2.9627349 2.9765307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.23810 170 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608207 -3.1603322 -3.1587899 -3.1574074 -3.1465246 -3.1458742 -3.1436638 -3.1420908 -3.1411845 -3.1407590 -3.1404876 -3.1398976 -0.0929475 0.0544452 0.1597422 0.2615964 0.3508407 0.3955769 0.4305760 0.4670025 0.5030432 0.5228046 0.5451891 0.5636525 0.5727218 0.5892595 0.5992809 0.6033830 0.6121526 0.6319680 0.6465378 0.6754204 0.6932713 0.6989794 0.7214786 0.7335223 0.7468255 0.7718619 0.8559344 0.9033649 0.9351944 0.9600796 0.9879159 1.0281072 1.0573691 1.0842384 1.1145281 1.1917437 1.2677518 1.3261466 1.3885937 1.4205149 1.4612727 1.4976416 1.5396928 1.5699626 1.6275433 1.6557904 1.6824923 1.7221571 1.8069219 1.8801613 1.9401158 1.9579741 1.9970685 2.0275567 2.0697699 2.0898968 2.1259924 2.1772053 2.2340296 2.2443545 2.2597982 2.3043123 2.3600074 2.4485376 2.4921010 2.5422581 2.5677335 2.5974536 2.6350619 2.6631506 2.6957867 2.7077079 2.7571490 2.8051555 2.8259000 2.8459848 2.8770432 2.9249894 2.9559761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.28571 171 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607689 -3.1602902 -3.1587674 -3.1575453 -3.1465021 -3.1458717 -3.1437024 -3.1423129 -3.1411344 -3.1407669 -3.1403511 -3.1398411 -0.0805113 0.0584200 0.1412118 0.2453991 0.3547058 0.4002762 0.4296252 0.4701800 0.5034914 0.5234033 0.5352402 0.5580781 0.5753740 0.5917302 0.6026418 0.6074427 0.6167665 0.6334048 0.6495416 0.6753600 0.6875841 0.6944624 0.7194728 0.7292956 0.7487837 0.7742986 0.8510493 0.8991962 0.9480413 0.9592952 0.9877699 1.0192816 1.0633574 1.0900006 1.1146291 1.1759032 1.2951210 1.3514257 1.4088762 1.4365473 1.4569047 1.5185602 1.5567072 1.5802912 1.6130501 1.6310930 1.6542542 1.7164637 1.8077841 1.8876965 1.9252085 1.9475001 1.9961649 2.0185122 2.0510885 2.0650623 2.1293524 2.1680938 2.2226816 2.2419326 2.2568532 2.2903998 2.3456754 2.4402718 2.4836139 2.5345393 2.5616978 2.5963736 2.6284852 2.6690943 2.7044109 2.7246094 2.7727311 2.8023998 2.8163360 2.8652414 2.8867784 2.9314097 2.9598315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.33333 172 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607048 -3.1602728 -3.1587133 -3.1576968 -3.1464593 -3.1459006 -3.1436902 -3.1425395 -3.1410799 -3.1407838 -3.1402171 -3.1398043 -0.0660381 0.0566415 0.1299121 0.2268657 0.3608080 0.4031081 0.4318527 0.4740847 0.5020050 0.5193962 0.5295795 0.5511523 0.5786635 0.5942496 0.6033405 0.6121957 0.6209823 0.6345411 0.6526475 0.6731559 0.6834232 0.6904917 0.7180092 0.7252937 0.7525497 0.7768053 0.8453283 0.8903444 0.9477909 0.9702968 0.9865067 1.0142721 1.0667271 1.0928741 1.1384054 1.1659219 1.3188765 1.3680856 1.3975443 1.4462006 1.4762626 1.5346746 1.5565705 1.5812670 1.5950420 1.6330744 1.6467295 1.7156342 1.8234836 1.8658245 1.9063253 1.9414887 1.9843055 2.0117462 2.0416568 2.0473155 2.1268972 2.1610558 2.2085705 2.2364507 2.2698271 2.2802150 2.3388424 2.4162053 2.4712369 2.5314138 2.5461217 2.6033586 2.6172837 2.6695196 2.7160278 2.7422660 2.7662341 2.8038625 2.8386892 2.8782391 2.9049371 2.9365889 2.9600869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.38095 173 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606308 -3.1602865 -3.1586256 -3.1578623 -3.1463993 -3.1459620 -3.1436268 -3.1427622 -3.1410257 -3.1408081 -3.1400962 -3.1397917 -0.0496726 0.0456655 0.1298396 0.2073851 0.3683177 0.4020482 0.4385563 0.4789971 0.4962198 0.5123073 0.5290550 0.5438350 0.5825858 0.5972121 0.6025580 0.6155741 0.6240783 0.6357433 0.6551425 0.6685001 0.6821463 0.6873355 0.7171068 0.7220326 0.7576342 0.7784898 0.8412614 0.8785025 0.9475575 0.9713686 0.9882112 1.0136758 1.0672497 1.1102055 1.1388111 1.1915389 1.3331466 1.3526609 1.3936186 1.4522255 1.4914464 1.5359788 1.5466670 1.5722052 1.6079980 1.6363593 1.6626996 1.7327171 1.8235900 1.8410140 1.8822015 1.9363288 1.9624283 2.0032905 2.0283868 2.0624202 2.1099429 2.1634551 2.1925452 2.2333381 2.2680729 2.2962176 2.3315443 2.3911971 2.4613638 2.5164459 2.5448088 2.5918736 2.6185887 2.6627141 2.7271340 2.7529155 2.7620542 2.8066603 2.8761822 2.8875874 2.9182788 2.9406384 2.9579731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.42857 174 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605495 -3.1603264 -3.1585050 -3.1580310 -3.1463214 -3.1460447 -3.1435132 -3.1429758 -3.1409722 -3.1408389 -3.1399892 -3.1398039 -0.0316214 0.0280814 0.1387625 0.1879938 0.3764280 0.3978604 0.4484875 0.4829855 0.4877854 0.5067237 0.5294663 0.5375182 0.5869394 0.5981935 0.6033396 0.6152839 0.6277180 0.6362927 0.6567751 0.6638184 0.6822957 0.6852301 0.7167845 0.7196150 0.7635734 0.7780706 0.8409882 0.8658440 0.9496250 0.9654139 0.9926416 1.0102705 1.0737297 1.1108598 1.1577592 1.2275333 1.3087335 1.3428976 1.4015620 1.4416078 1.4983632 1.5200546 1.5568418 1.5766197 1.6209571 1.6419724 1.6872259 1.7630763 1.7889257 1.8299673 1.8654959 1.9187664 1.9492033 1.9954322 2.0272884 2.0817100 2.0938817 2.1651212 2.1793437 2.2247653 2.2715548 2.3103272 2.3235911 2.3770633 2.4598397 2.4965365 2.5478393 2.5766581 2.6195402 2.6499861 2.7333417 2.7605712 2.7786557 2.8084412 2.8803417 2.9052895 2.9197925 2.9482020 2.9704191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.33333 0.47619 175 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604670 -3.1603889 -3.1583600 -3.1582002 -3.1462332 -3.1461383 -3.1433610 -3.1431769 -3.1409229 -3.1408775 -3.1399036 -3.1398414 -0.0122026 0.0080450 0.1527136 0.1695023 0.3844340 0.3917553 0.4600925 0.4724147 0.4931515 0.5003950 0.5306642 0.5331695 0.5913301 0.5953249 0.6075194 0.6120105 0.6317946 0.6349886 0.6582118 0.6603882 0.6829691 0.6839131 0.7170545 0.7179772 0.7696676 0.7749127 0.8455329 0.8542998 0.9535669 0.9589803 0.9980429 1.0042473 1.0846949 1.0978011 1.1969974 1.2336997 1.2981523 1.3246487 1.4121253 1.4258110 1.5038155 1.5100506 1.5664898 1.5770090 1.6342028 1.6464155 1.7160431 1.7489040 1.7946774 1.8176890 1.8593284 1.8869871 1.9600242 1.9790699 2.0430778 2.0640749 2.1164530 2.1431330 2.1916426 2.2095723 2.2802313 2.2938102 2.3449449 2.3641041 2.4673711 2.4802593 2.5507269 2.5617161 2.6248875 2.6361897 2.7456122 2.7580223 2.7959304 2.8068789 2.8825635 2.8942392 2.9335813 2.9435382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1760.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.09524 176 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608718 -3.1605901 -3.1585203 -3.1573261 -3.1465098 -3.1461439 -3.1430978 -3.1417983 -3.1411938 -3.1408704 -3.1406830 -3.1401838 -0.0997968 0.0132400 0.2275971 0.2818254 0.3526695 0.3925049 0.4349903 0.4531075 0.5032555 0.5200253 0.5613848 0.5685465 0.5721237 0.5792203 0.5874866 0.5929163 0.6055073 0.6285482 0.6414711 0.6669672 0.7029059 0.7104079 0.7304428 0.7373490 0.7513529 0.7613468 0.8596086 0.8972355 0.9102272 0.9192687 1.0219511 1.0632879 1.0934626 1.1046751 1.1538462 1.1984453 1.2239137 1.2559876 1.2987929 1.3525316 1.4046416 1.4865531 1.5234533 1.5690246 1.6483255 1.7048495 1.7664716 1.7985956 1.8451883 1.8931919 1.9181060 1.9634225 1.9935974 2.0521069 2.0726835 2.1300344 2.1502841 2.1615804 2.2099445 2.2663293 2.2805210 2.3470006 2.3851775 2.4403329 2.4672568 2.5009114 2.5475004 2.6033071 2.6123015 2.6420238 2.6953497 2.7231182 2.7876884 2.8003531 2.8137452 2.8540831 2.8736140 2.9038432 2.9188669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7548.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4845.716 Mflops Seclr4(Backtransform (CPU)) : 0.020 1802.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.14286 177 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608510 -3.1605329 -3.1585484 -3.1573940 -3.1465142 -3.1460944 -3.1432214 -3.1419383 -3.1411882 -3.1408404 -3.1405922 -3.1400971 -0.0940810 0.0178995 0.2113423 0.2742234 0.3534300 0.3904263 0.4339007 0.4562696 0.5028206 0.5206775 0.5615567 0.5679531 0.5708965 0.5828341 0.5917011 0.5952643 0.6069547 0.6293337 0.6432510 0.6675692 0.7009578 0.7065052 0.7275589 0.7369659 0.7483787 0.7629234 0.8634847 0.8980971 0.9147683 0.9347267 1.0071313 1.0568128 1.0700806 1.0930313 1.1382282 1.2147246 1.2426697 1.2875493 1.3162725 1.3691685 1.4209084 1.4908888 1.5241356 1.5613936 1.6678073 1.6938526 1.7386044 1.7688765 1.8421092 1.8839009 1.9197738 1.9633669 1.9910903 2.0509084 2.0647649 2.1226940 2.1358716 2.1645175 2.2071472 2.2585530 2.2746239 2.3273107 2.3716452 2.4521455 2.4636528 2.5264848 2.5661717 2.5944759 2.6085251 2.6333404 2.6980952 2.7307861 2.7719978 2.7962659 2.8084518 2.8612677 2.8958388 2.9160575 2.9322899 2.9960855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3616.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.38095 0.19048 178 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608155 -3.1604634 -3.1585813 -3.1574834 -3.1465077 -3.1460420 -3.1433550 -3.1421215 -3.1411573 -3.1408174 -3.1404770 -3.1400030 -0.0861346 0.0241706 0.1913847 0.2623055 0.3548576 0.3924437 0.4314922 0.4591054 0.5034980 0.5209534 0.5562386 0.5660327 0.5712665 0.5873191 0.5956882 0.6005630 0.6094335 0.6302657 0.6456809 0.6683499 0.6977733 0.7016023 0.7243630 0.7346012 0.7470935 0.7651693 0.8653334 0.8997491 0.9199686 0.9531743 0.9947397 1.0440368 1.0564436 1.0887139 1.1178382 1.2299799 1.2586657 1.3155924 1.3417725 1.3921470 1.4402831 1.4963384 1.5230425 1.5629757 1.6619865 1.6937654 1.7128891 1.7358561 1.8307448 1.8771850 1.9267183 1.9561907 1.9865150 2.0431712 2.0682753 2.1062248 2.1230408 2.1632669 2.2053098 2.2436176 2.2680206 2.3030296 2.3667505 2.4387956 2.4832109 2.5382937 2.5711291 2.5918006 2.6111750 2.6538379 2.6948462 2.7218910 2.7549372 2.7982649 2.8115268 2.8649298 2.9039090 2.9364997 2.9643871 2.9883917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.23810 179 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607654 -3.1603933 -3.1586108 -3.1575940 -3.1464865 -3.1459949 -3.1434779 -3.1423306 -3.1411160 -3.1408061 -3.1403477 -3.1399173 -0.0760199 0.0316601 0.1696383 0.2463594 0.3580378 0.3979975 0.4284036 0.4616095 0.5042694 0.5214989 0.5473608 0.5612215 0.5736835 0.5901962 0.6008505 0.6063220 0.6134348 0.6313351 0.6486032 0.6690815 0.6930279 0.6963565 0.7212720 0.7302801 0.7485195 0.7681340 0.8617569 0.8980653 0.9347320 0.9616081 0.9883839 1.0273793 1.0596605 1.0867481 1.1054741 1.2239658 1.2859563 1.3391168 1.3736897 1.4158177 1.4556340 1.4960620 1.5345623 1.5701624 1.6398454 1.6665137 1.6973171 1.7276408 1.8163068 1.8781309 1.9304475 1.9419829 1.9851223 2.0285099 2.0639757 2.0881242 2.1123866 2.1582608 2.2080349 2.2348660 2.2546083 2.2898919 2.3516892 2.4302950 2.5037988 2.5307169 2.5625501 2.5919069 2.6242442 2.6707638 2.6919141 2.7122132 2.7611620 2.7987845 2.8272021 2.8561182 2.9141603 2.9440429 2.9718058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.28571 180 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607031 -3.1603318 -3.1586287 -3.1577218 -3.1464510 -3.1459666 -3.1435721 -3.1425478 -3.1410706 -3.1408034 -3.1402185 -3.1398466 -0.0638249 0.0395079 0.1481438 0.2275772 0.3632620 0.4056693 0.4252438 0.4643205 0.5040950 0.5223364 0.5367635 0.5544255 0.5767852 0.5922870 0.6052596 0.6112337 0.6190919 0.6327289 0.6516515 0.6694734 0.6870244 0.6913418 0.7186129 0.7256038 0.7518735 0.7717954 0.8547389 0.8921709 0.9498667 0.9620965 0.9860358 1.0167057 1.0643623 1.0943004 1.1083042 1.2098886 1.3136640 1.3591161 1.4020561 1.4274907 1.4648140 1.5042870 1.5496017 1.5826507 1.6112728 1.6469781 1.6707255 1.7289677 1.8174577 1.8711176 1.9219347 1.9286063 1.9896924 2.0157798 2.0392688 2.0654315 2.1123770 2.1538541 2.1977452 2.2391102 2.2499800 2.2851028 2.3359017 2.4256563 2.4945165 2.5304081 2.5579759 2.5921836 2.6133775 2.6711382 2.7014074 2.7238692 2.7833768 2.8047533 2.8214715 2.8641572 2.9255750 2.9389874 2.9821507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.33333 181 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606304 -3.1602873 -3.1586252 -3.1578619 -3.1463990 -3.1459610 -3.1436244 -3.1427638 -3.1410245 -3.1408084 -3.1400972 -3.1397952 -0.0496756 0.0456573 0.1298067 0.2073108 0.3700965 0.4122796 0.4245291 0.4678256 0.5017274 0.5224650 0.5266348 0.5464508 0.5804307 0.5944685 0.6074356 0.6158023 0.6247120 0.6347665 0.6542134 0.6689794 0.6812859 0.6867266 0.7165377 0.7215078 0.7566345 0.7759245 0.8467982 0.8827727 0.9493367 0.9679932 0.9847074 1.0136945 1.0637447 1.1196303 1.1239668 1.1947559 1.3350141 1.3751911 1.3998365 1.4312937 1.4802338 1.5250552 1.5542146 1.5808840 1.6105104 1.6325309 1.6601027 1.7273833 1.8290326 1.8472546 1.9007345 1.9255655 1.9830569 2.0040987 2.0209080 2.0491426 2.1032304 2.1518248 2.1835811 2.2409534 2.2603153 2.2883374 2.3295818 2.4138861 2.4736860 2.5248489 2.5488255 2.5914616 2.6119636 2.6656967 2.7106480 2.7348979 2.7807365 2.8168504 2.8411430 2.8786426 2.9320919 2.9454571 2.9836069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.38095 182 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605502 -3.1602678 -3.1585906 -3.1580087 -3.1463327 -3.1459833 -3.1436264 -3.1429677 -3.1409786 -3.1408200 -3.1399858 -3.1397655 -0.0337568 0.0458067 0.1195092 0.1866902 0.3778674 0.4114216 0.4321227 0.4725157 0.4953709 0.5153198 0.5249662 0.5387339 0.5845394 0.5966055 0.6083797 0.6187707 0.6293640 0.6376547 0.6555922 0.6664615 0.6779368 0.6829383 0.7150937 0.7183213 0.7624902 0.7797615 0.8400369 0.8709014 0.9470361 0.9650108 0.9864797 1.0108545 1.0753466 1.1374473 1.1539856 1.1882059 1.3429033 1.3635111 1.3958842 1.4280913 1.4971426 1.5466345 1.5548099 1.5755280 1.6181518 1.6414670 1.6541409 1.7441918 1.8062932 1.8414075 1.8732724 1.9277845 1.9546313 1.9888230 2.0148578 2.0530016 2.0868819 2.1493506 2.1768791 2.2402586 2.2700168 2.3004295 2.3313953 2.3934417 2.4590107 2.5104107 2.5410397 2.5851818 2.6205915 2.6525544 2.7249353 2.7412494 2.7692496 2.8268958 2.8726266 2.8873646 2.9371505 2.9618470 2.9825258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.42857 183 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604674 -3.1602817 -3.1585198 -3.1581555 -3.1462574 -3.1460307 -3.1435733 -3.1431614 -3.1409357 -3.1408383 -3.1398948 -3.1397586 -0.0163598 0.0363987 0.1211806 0.1666353 0.3858862 0.4066673 0.4439448 0.4774472 0.4861029 0.5067010 0.5258188 0.5328938 0.5888242 0.5974893 0.6097926 0.6187803 0.6337856 0.6403551 0.6556840 0.6622857 0.6773699 0.6804064 0.7142866 0.7160728 0.7689993 0.7817351 0.8368591 0.8583268 0.9470579 0.9589436 0.9891809 1.0046963 1.0942023 1.1431826 1.1747362 1.2131819 1.3173321 1.3439266 1.4040372 1.4176401 1.5117525 1.5452013 1.5602352 1.5980581 1.6204135 1.6377588 1.6771745 1.7648239 1.7808084 1.8258832 1.8594194 1.9049216 1.9453307 1.9717970 2.0117015 2.0599499 2.0804884 2.1379959 2.1861023 2.2381237 2.2727346 2.3066335 2.3391543 2.3787444 2.4527033 2.4894432 2.5452108 2.5739823 2.6241354 2.6368609 2.7389145 2.7425747 2.7795050 2.8286617 2.8752460 2.8950572 2.9518147 2.9762064 2.9869363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.38095 0.47619 184 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603899 -3.1603256 -3.1584206 -3.1582952 -3.1461774 -3.1460994 -3.1434740 -3.1433356 -3.1408975 -3.1408655 -3.1398249 -3.1397794 0.0020089 0.0203438 0.1321212 0.1480415 0.3935893 0.4005928 0.4569162 0.4699460 0.4887789 0.4975797 0.5271789 0.5293147 0.5928574 0.5960434 0.6127376 0.6162766 0.6380242 0.6407568 0.6560535 0.6584201 0.6779634 0.6789230 0.7141237 0.7146956 0.7753692 0.7801709 0.8392664 0.8470764 0.9493021 0.9534039 0.9930094 0.9982668 1.1127187 1.1296049 1.2087706 1.2336644 1.2945289 1.3164637 1.4088644 1.4129849 1.5231382 1.5352109 1.5745501 1.5939801 1.6351639 1.6467275 1.6996503 1.7294111 1.8115547 1.8213999 1.8438809 1.8705206 1.9476016 1.9592963 2.0222996 2.0413838 2.1004603 2.1207649 2.2056737 2.2263880 2.2788660 2.2931915 2.3564926 2.3708020 2.4562125 2.4704342 2.5527280 2.5631290 2.6232225 2.6260637 2.7439400 2.7476944 2.7992461 2.8184442 2.8784196 2.8889770 2.9646481 2.9724899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1831.541 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.09524 185 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608386 -3.1606653 -3.1582726 -3.1575492 -3.1464916 -3.1462664 -3.1428125 -3.1420247 -3.1411480 -3.1409394 -3.1405610 -3.1402529 -0.0804746 -0.0121864 0.2388803 0.2735089 0.3596888 0.3866985 0.4350440 0.4478423 0.5089821 0.5211439 0.5610155 0.5687968 0.5730602 0.5801506 0.5851207 0.5883621 0.6093805 0.6259924 0.6459402 0.6616314 0.7035945 0.7081743 0.7322521 0.7370274 0.7494922 0.7563478 0.8669401 0.8936716 0.9028586 0.9111134 1.0378157 1.0773078 1.0948868 1.1140314 1.1466805 1.2022918 1.2188569 1.2658333 1.2878180 1.3481250 1.3907281 1.4952059 1.5441191 1.5798961 1.6599863 1.6975591 1.7663985 1.7846330 1.8669570 1.9084900 1.9243781 1.9660453 1.9878534 2.0446672 2.0666020 2.1074182 2.1331648 2.1462347 2.1934716 2.2411302 2.2974924 2.3439214 2.3757912 2.4138641 2.4643152 2.4939264 2.5547576 2.5956275 2.6052436 2.6267974 2.6934853 2.7129882 2.7914292 2.8022423 2.8323565 2.8670929 2.8903081 2.9125906 2.9495186 2.9935806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.42857 0.14286 186 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608055 -3.1606094 -3.1583111 -3.1576100 -3.1464793 -3.1462214 -3.1429536 -3.1421780 -3.1411208 -3.1409059 -3.1404644 -3.1401600 -0.0748711 -0.0071658 0.2234583 0.2629710 0.3608346 0.3863124 0.4344820 0.4500932 0.5078694 0.5204331 0.5621864 0.5672377 0.5726659 0.5833104 0.5890949 0.5938763 0.6102291 0.6262169 0.6475880 0.6622489 0.7012645 0.7045880 0.7291227 0.7355717 0.7480328 0.7579122 0.8728494 0.8961561 0.9091543 0.9229071 1.0184189 1.0539700 1.0787450 1.1097073 1.1308934 1.2224994 1.2435960 1.2995247 1.3125630 1.3632761 1.3978433 1.4907422 1.5384229 1.5810468 1.6765266 1.6999036 1.7344094 1.7597927 1.8545705 1.9141443 1.9182038 1.9542085 1.9793233 2.0394099 2.0661452 2.1095853 2.1178585 2.1464354 2.1972625 2.2399652 2.2823674 2.3142739 2.3703122 2.4224227 2.4708670 2.5163165 2.5714497 2.5914886 2.5991057 2.6187024 2.6975945 2.7206533 2.7745506 2.7969926 2.8302947 2.8816558 2.9099335 2.9271470 2.9582615 2.9903184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1819.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.19048 187 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607601 -3.1605412 -3.1583610 -3.1576921 -3.1464586 -3.1461712 -3.1431123 -3.1423663 -3.1410873 -3.1408795 -3.1403475 -3.1400590 -0.0670917 -0.0002908 0.2040824 0.2480907 0.3632597 0.3892813 0.4328077 0.4520804 0.5076463 0.5197378 0.5578471 0.5641401 0.5735493 0.5857888 0.5958988 0.6011425 0.6120704 0.6268554 0.6496811 0.6629976 0.6977401 0.6999013 0.7254207 0.7319433 0.7487582 0.7604529 0.8736700 0.8955123 0.9193666 0.9428604 1.0023820 1.0332876 1.0646674 1.0944619 1.1291593 1.2355218 1.2725907 1.3280784 1.3401255 1.3776756 1.4196423 1.4811372 1.5404783 1.5817879 1.6789115 1.6905665 1.7176127 1.7347421 1.8386290 1.8989930 1.9229395 1.9427755 1.9730522 2.0309086 2.0684939 2.0983299 2.1163112 2.1423755 2.1971104 2.2298615 2.2704826 2.2901004 2.3648813 2.4164317 2.4843160 2.5236696 2.5764774 2.5867476 2.6066015 2.6415349 2.7021835 2.7211959 2.7587665 2.7921883 2.8186246 2.8756108 2.9363903 2.9599480 2.9720388 2.9903205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.23810 188 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607002 -3.1604671 -3.1584152 -3.1577936 -3.1464247 -3.1461203 -3.1432685 -3.1425703 -3.1410490 -3.1408597 -3.1402259 -3.1399610 -0.0572094 0.0082264 0.1824047 0.2297720 0.3674913 0.3953098 0.4303808 0.4538078 0.5076465 0.5194860 0.5496805 0.5582970 0.5761651 0.5878606 0.6032499 0.6084667 0.6153610 0.6282081 0.6520051 0.6637223 0.6928615 0.6945572 0.7217124 0.7272125 0.7515060 0.7639464 0.8684517 0.8912161 0.9376522 0.9579924 0.9913803 1.0185757 1.0590952 1.0788194 1.1348927 1.2378840 1.3018960 1.3426079 1.3737523 1.3991680 1.4452231 1.4726536 1.5469614 1.5806896 1.6495183 1.6827660 1.7061459 1.7282731 1.8277796 1.8835520 1.9055123 1.9403306 1.9742249 2.0221170 2.0626583 2.0904877 2.0994587 2.1392003 2.1954264 2.2209602 2.2603233 2.2828141 2.3505988 2.4077640 2.5064984 2.5189776 2.5625176 2.5854511 2.6265504 2.6646083 2.6948340 2.7147470 2.7672184 2.7949313 2.8217621 2.8555762 2.9572895 2.9624581 2.9882644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.28571 189 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606281 -3.1603932 -3.1584656 -3.1579080 -3.1463788 -3.1460750 -3.1434054 -3.1427779 -3.1410087 -3.1408467 -3.1401029 -3.1398758 -0.0453329 0.0179744 0.1600247 0.2092967 0.3734633 0.4035794 0.4275887 0.4557359 0.5069586 0.5195585 0.5395819 0.5504304 0.5794372 0.5900286 0.6090655 0.6141384 0.6210179 0.6305646 0.6541758 0.6642652 0.6867833 0.6891164 0.7184118 0.7225728 0.7557107 0.7683418 0.8602022 0.8839258 0.9517630 0.9629533 0.9866017 1.0117073 1.0603000 1.0801859 1.1437934 1.2326516 1.3227212 1.3582314 1.3990787 1.4168086 1.4591869 1.4849787 1.5499976 1.5793077 1.6236233 1.6760281 1.6910392 1.7282397 1.8265166 1.8622097 1.8910032 1.9227469 1.9863737 2.0142708 2.0402291 2.0695602 2.0945596 2.1323920 2.1875334 2.2210281 2.2594029 2.2848654 2.3375166 2.4042642 2.5022428 2.5239725 2.5566070 2.5896598 2.6118490 2.6683805 2.6962413 2.7172588 2.7938611 2.8051134 2.8237707 2.8523818 2.9529152 2.9724864 2.9974498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.33333 190 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605495 -3.1603278 -3.1585045 -3.1580306 -3.1463212 -3.1460439 -3.1435112 -3.1429772 -3.1409709 -3.1408390 -3.1399916 -3.1398079 -0.0316286 0.0280671 0.1387028 0.1878887 0.3806629 0.4126251 0.4254666 0.4584064 0.5043335 0.5189465 0.5295780 0.5417376 0.5830962 0.5923677 0.6124794 0.6184624 0.6277111 0.6340603 0.6555892 0.6644459 0.6804829 0.6838467 0.7157567 0.7186283 0.7611068 0.7735220 0.8508050 0.8740250 0.9510822 0.9631790 0.9869030 1.0088438 1.0674488 1.1059960 1.1558502 1.2231885 1.3323831 1.3765834 1.3957022 1.4184321 1.4805280 1.5107105 1.5514757 1.5737762 1.6247039 1.6626669 1.6841243 1.7326185 1.8264703 1.8335812 1.8819220 1.9050183 1.9824293 2.0034323 2.0189526 2.0535027 2.0854427 2.1256667 2.1806410 2.2261497 2.2671826 2.2921334 2.3337419 2.3993154 2.4839426 2.5184736 2.5619468 2.5826879 2.6025186 2.6548434 2.7031741 2.7238554 2.7953018 2.8290109 2.8380528 2.8687833 2.9491226 2.9811419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.38095 191 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604678 -3.1602830 -3.1585198 -3.1581541 -3.1462568 -3.1460311 -3.1435719 -3.1431608 -3.1409354 -3.1408387 -3.1398967 -3.1397602 -0.0163645 0.0363897 0.1211619 0.1666013 0.3883781 0.4161900 0.4298304 0.4621503 0.4982508 0.5136297 0.5246282 0.5341404 0.5869793 0.5946158 0.6144144 0.6213464 0.6335944 0.6386248 0.6555746 0.6636019 0.6754394 0.6793385 0.7138304 0.7156291 0.7674663 0.7790100 0.8418369 0.8623213 0.9475484 0.9583928 0.9874616 1.0039660 1.0898197 1.1390771 1.1725393 1.2135678 1.3338497 1.3663363 1.3894970 1.4072535 1.5025351 1.5430142 1.5531629 1.5850043 1.6276039 1.6587764 1.6770544 1.7530011 1.7909914 1.8312160 1.8567877 1.9118424 1.9482605 1.9851948 2.0050820 2.0514441 2.0737199 2.1219644 2.1846811 2.2331096 2.2763331 2.3000464 2.3391727 2.3883456 2.4682820 2.5052824 2.5443393 2.5816576 2.6110418 2.6386726 2.7131887 2.7346341 2.7828347 2.8387202 2.8606456 2.8880296 2.9569946 2.9893845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6795.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.42857 192 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603910 -3.1602679 -3.1585068 -3.1582743 -3.1461917 -3.1460423 -3.1435853 -3.1433268 -3.1409044 -3.1408465 -3.1398225 -3.1397396 -0.0000172 0.0384919 0.1122504 0.1464400 0.3958832 0.4131392 0.4412168 0.4660723 0.4897879 0.5039779 0.5243668 0.5292540 0.5907560 0.5960458 0.6160844 0.6220254 0.6386150 0.6436244 0.6538266 0.6605466 0.6733030 0.6762036 0.7126277 0.7135907 0.7743149 0.7833821 0.8354229 0.8503275 0.9457988 0.9530366 0.9879775 0.9980058 1.1173503 1.1617110 1.1967393 1.2145639 1.3181797 1.3349732 1.3844107 1.3992565 1.5212182 1.5626152 1.5714438 1.6034816 1.6261534 1.6488270 1.6918178 1.7523667 1.7832855 1.8127311 1.8457175 1.9110107 1.9253063 1.9567582 1.9941148 2.0362817 2.0826721 2.1177549 2.2007426 2.2427232 2.2752639 2.3006748 2.3530808 2.3795600 2.4546085 2.4843137 2.5406445 2.5684434 2.6170347 2.6347494 2.7265034 2.7399547 2.7836363 2.8312288 2.8704747 2.8977052 2.9763432 2.9986648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1760.602 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.42857 0.47619 193 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603254 -3.1602821 -3.1584562 -3.1583761 -3.1461270 -3.1460752 -3.1435438 -3.1434560 -3.1408776 -3.1408583 -3.1397686 -3.1397407 0.0164415 0.0307775 0.1157990 0.1287067 0.4026467 0.4084177 0.4537305 0.4641952 0.4870433 0.4939823 0.5251899 0.5266485 0.5939395 0.5958740 0.6182661 0.6206442 0.6433334 0.6464923 0.6524982 0.6560713 0.6734220 0.6744121 0.7121796 0.7124824 0.7806236 0.7842845 0.8344745 0.8401519 0.9462827 0.9488044 0.9896979 0.9930427 1.1411923 1.1581186 1.2248976 1.2345811 1.2917050 1.3029556 1.3854937 1.3921780 1.5408163 1.5593804 1.5887401 1.6069747 1.6404893 1.6508074 1.7028716 1.7191953 1.8000101 1.8071617 1.8475566 1.8780677 1.9300956 1.9383693 1.9970428 2.0140052 2.0980842 2.1100819 2.2239469 2.2439578 2.2733935 2.2879292 2.3692579 2.3786887 2.4483963 2.4622868 2.5460441 2.5550731 2.6233641 2.6306233 2.7365129 2.7397936 2.7979831 2.8154458 2.8793241 2.8911729 2.9933920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3663.081 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.09524 194 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607900 -3.1607315 -3.1580257 -3.1577829 -3.1464420 -3.1463661 -3.1425350 -3.1422722 -3.1410842 -3.1410127 -3.1404425 -3.1403394 -0.0593035 -0.0364647 0.2507434 0.2626086 0.3689463 0.3785051 0.4376414 0.4423083 0.5149909 0.5195818 0.5632896 0.5668017 0.5751425 0.5785323 0.5834616 0.5851875 0.6149962 0.6208465 0.6514422 0.6566456 0.7047748 0.7063078 0.7343093 0.7360915 0.7497014 0.7522288 0.8755827 0.8851450 0.9022982 0.9054798 1.0512641 1.0647435 1.1112579 1.1218755 1.1552146 1.1829513 1.2333412 1.2568007 1.2922945 1.3169788 1.4244850 1.4643175 1.5759082 1.5958373 1.6582448 1.6770868 1.7720395 1.7802828 1.8841250 1.9027961 1.9451632 1.9635964 1.9953649 2.0195262 2.0779853 2.0948518 2.1196887 2.1297931 2.1995846 2.2176401 2.3176583 2.3349036 2.3750796 2.3892505 2.4716759 2.4832001 2.5674681 2.5825727 2.6062295 2.6143102 2.6962037 2.7031744 2.7950189 2.7993011 2.8473168 2.8590653 2.9121291 2.9219742 2.9806381 2.9919765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7584.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.14286 195 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607481 -3.1606816 -3.1580728 -3.1578378 -3.1464183 -3.1463308 -3.1426870 -3.1424280 -3.1410502 -3.1409775 -3.1403461 -3.1402436 -0.0538436 -0.0311916 0.2364938 0.2499335 0.3700266 0.3791096 0.4378989 0.4435230 0.5134981 0.5180691 0.5639032 0.5658905 0.5754463 0.5796239 0.5895997 0.5917128 0.6153964 0.6210384 0.6526431 0.6574633 0.7020053 0.7031103 0.7311641 0.7334540 0.7499257 0.7534387 0.8826080 0.8911976 0.9084619 0.9134755 1.0293869 1.0412264 1.0910690 1.1032168 1.1613986 1.1980792 1.2604928 1.2837141 1.3252545 1.3462195 1.4176116 1.4553224 1.5720816 1.5933677 1.6718747 1.6871388 1.7450202 1.7531524 1.8764075 1.8999745 1.9398582 1.9582825 1.9762424 2.0100632 2.0767649 2.0927801 2.1178257 2.1308907 2.2046636 2.2203151 2.2935197 2.3038108 2.3768119 2.3952684 2.4840296 2.5005087 2.5813378 2.5894655 2.5959780 2.6044508 2.7008518 2.7091001 2.7806455 2.7888091 2.8584023 2.8785016 2.9244555 2.9335072 2.9792042 2.9832793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3628.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.47619 0.19048 196 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606926 -3.1606192 -3.1581361 -3.1579113 -3.1463838 -3.1462870 -3.1428616 -3.1426136 -3.1410149 -3.1409463 -3.1402332 -3.1401351 -0.0462793 -0.0239144 0.2181277 0.2330168 0.3729333 0.3822170 0.4375040 0.4444081 0.5126203 0.5169410 0.5597725 0.5619653 0.5771189 0.5815508 0.5977906 0.5998756 0.6166180 0.6218737 0.6541197 0.6584482 0.6980546 0.6987567 0.7270972 0.7293185 0.7518859 0.7559168 0.8818369 0.8892924 0.9239322 0.9323563 1.0112490 1.0215702 1.0730519 1.0832957 1.1688914 1.2087840 1.2923506 1.3140569 1.3585263 1.3743937 1.4167526 1.4455111 1.5710273 1.5898955 1.6797410 1.6842586 1.7257001 1.7302392 1.8589984 1.8864062 1.9329263 1.9507275 1.9676729 2.0007453 2.0764568 2.0888185 2.1182431 2.1261315 2.2037955 2.2155404 2.2757475 2.2822092 2.3726309 2.3915673 2.4928385 2.5071235 2.5809469 2.5839235 2.6127507 2.6261599 2.7081341 2.7152932 2.7682655 2.7801366 2.8417617 2.8654235 2.9565061 2.9655520 2.9842512 2.9892124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.23810 197 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606252 -3.1605453 -3.1582080 -3.1579999 -3.1463405 -3.1462382 -3.1430419 -3.1428069 -3.1409821 -3.1409185 -3.1401150 -3.1400269 -0.0367042 -0.0147652 0.1970974 0.2130875 0.3778311 0.3877218 0.4366695 0.4450268 0.5120754 0.5162763 0.5522569 0.5551911 0.5797875 0.5839350 0.6060239 0.6081308 0.6190793 0.6237786 0.6556714 0.6594308 0.6929678 0.6934811 0.7228426 0.7246881 0.7553129 0.7595636 0.8758439 0.8835873 0.9434506 0.9508836 0.9985037 1.0081356 1.0619196 1.0687748 1.1766050 1.2161444 1.3225035 1.3414252 1.3799965 1.3947924 1.4334925 1.4444183 1.5679006 1.5826120 1.6616129 1.6821943 1.7134543 1.7273831 1.8423720 1.8690773 1.9079698 1.9315983 1.9808846 2.0029076 2.0707869 2.0825621 2.1039643 2.1174482 2.1980830 2.2075897 2.2687558 2.2772371 2.3616431 2.3830839 2.5064755 2.5111681 2.5678766 2.5769372 2.6368640 2.6503108 2.7042542 2.7118301 2.7763821 2.7875286 2.8275663 2.8429397 2.9750054 2.9836098 2.9996408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4962.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.724 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.28571 198 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605481 -3.1604680 -3.1582860 -3.1580976 -3.1462894 -3.1461852 -3.1432107 -3.1430009 -3.1409503 -3.1408955 -3.1400057 -3.1399291 -0.0252668 -0.0039732 0.1748177 0.1914769 0.3843574 0.3949562 0.4359022 0.4458289 0.5112008 0.5156676 0.5428333 0.5464622 0.5828841 0.5865925 0.6126793 0.6148061 0.6235466 0.6271899 0.6569648 0.6602068 0.6869587 0.6876868 0.7189630 0.7203388 0.7599439 0.7642720 0.8672282 0.8753453 0.9550787 0.9594456 0.9935806 1.0031946 1.0617631 1.0687547 1.1850139 1.2212522 1.3377841 1.3588573 1.3921996 1.4047151 1.4575624 1.4690939 1.5583417 1.5695672 1.6506159 1.6777073 1.7114839 1.7242147 1.8325370 1.8531439 1.8805750 1.9049684 1.9952340 2.0070677 2.0526305 2.0678426 2.0901574 2.1058817 2.1916320 2.2037164 2.2701020 2.2795200 2.3547067 2.3794934 2.5072826 2.5146593 2.5639605 2.5776408 2.6298202 2.6520554 2.7004884 2.7090991 2.8006750 2.8043843 2.8282988 2.8387864 2.9722206 2.9859422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.33333 199 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604676 -3.1603904 -3.1583597 -3.1581983 -3.1462324 -3.1461376 -3.1433591 -3.1431764 -3.1409217 -3.1408776 -3.1399067 -3.1398457 -0.0122146 0.0080300 0.1526290 0.1693985 0.3917899 0.4027857 0.4360842 0.4474293 0.5087755 0.5139194 0.5333556 0.5373361 0.5862349 0.5894338 0.6168920 0.6192122 0.6298653 0.6321930 0.6575742 0.6605841 0.6806974 0.6818425 0.7157799 0.7167186 0.7656512 0.7699378 0.8571246 0.8651428 0.9538909 0.9580115 0.9929657 1.0009269 1.0768136 1.0899493 1.1946355 1.2245083 1.3352091 1.3604686 1.3985573 1.4086328 1.4873936 1.4979944 1.5531136 1.5615432 1.6521779 1.6739079 1.7077341 1.7259042 1.8221483 1.8358613 1.8625752 1.8815003 1.9880172 1.9974096 2.0364944 2.0533694 2.0801855 2.0966729 2.1904951 2.2068185 2.2766564 2.2856428 2.3542003 2.3780962 2.4957247 2.5079692 2.5770243 2.5869672 2.5980537 2.6274681 2.7066959 2.7150307 2.8082223 2.8209956 2.8477831 2.8585147 2.9692569 2.9848196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.38095 200 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603904 -3.1603263 -3.1584194 -3.1582940 -3.1461769 -3.1460990 -3.1434725 -3.1433338 -3.1408972 -3.1408646 -3.1398282 -3.1397823 0.0020003 0.0203331 0.1320893 0.1480018 0.3991340 0.4092749 0.4387421 0.4504055 0.5030049 0.5085284 0.5270601 0.5302638 0.5896098 0.5922052 0.6194149 0.6220114 0.6361171 0.6379817 0.6570051 0.6601703 0.6751420 0.6766489 0.7134284 0.7140045 0.7722193 0.7762775 0.8466778 0.8538580 0.9495586 0.9531682 0.9910133 0.9967581 1.1056518 1.1222671 1.2062598 1.2264956 1.3261957 1.3449954 1.3920931 1.3987180 1.5123430 1.5271179 1.5633083 1.5777463 1.6479783 1.6659035 1.7093309 1.7404686 1.7938993 1.8163645 1.8536175 1.8789987 1.9592437 1.9742840 2.0160805 2.0363289 2.0812263 2.0988335 2.1996476 2.2173125 2.2842503 2.2927050 2.3562211 2.3742438 2.4834245 2.4967106 2.5602478 2.5771308 2.6027167 2.6153175 2.7164762 2.7257049 2.8006428 2.8213904 2.8721638 2.8832129 2.9759198 2.9900839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3521.205 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04762 0.47619 0.42857 201 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603255 -3.1602822 -3.1584559 -3.1583760 -3.1461270 -3.1460752 -3.1435437 -3.1434555 -3.1408776 -3.1408578 -3.1397688 -3.1397410 0.0164371 0.0307721 0.1157910 0.1286965 0.4053686 0.4124280 0.4450840 0.4546593 0.4942942 0.4993183 0.5248852 0.5265998 0.5926329 0.5944001 0.6211533 0.6233936 0.6415009 0.6437711 0.6548459 0.6581765 0.6715809 0.6729712 0.7119387 0.7122417 0.7790557 0.7823901 0.8375934 0.8429736 0.9463509 0.9487793 0.9891343 0.9925630 1.1376344 1.1541961 1.2215263 1.2302308 1.3099280 1.3190414 1.3751862 1.3841633 1.5364034 1.5531503 1.5885611 1.6030625 1.6345803 1.6520326 1.7231601 1.7575381 1.7629503 1.7895489 1.8566816 1.8858570 1.9322067 1.9482246 1.9919883 2.0108706 2.0923705 2.1040193 2.2182410 2.2340825 2.2830867 2.2924938 2.3643615 2.3741128 2.4660383 2.4778284 2.5438335 2.5557846 2.6168496 2.6261123 2.7270418 2.7343120 2.7947923 2.8129263 2.8830606 2.8941551 2.9924324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1746.360 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.04762 0.47619 0.47619 202 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602819 -3.1602662 -3.1584635 -3.1584349 -3.1460903 -3.1460723 -3.1435663 -3.1435348 -3.1408643 -3.1408580 -3.1397346 -3.1397264 0.0288920 0.0348084 0.1085304 0.1139737 0.4098217 0.4122910 0.4531684 0.4573414 0.4878857 0.4904425 0.5245638 0.5250825 0.5947353 0.5953791 0.6225098 0.6234177 0.6462968 0.6487878 0.6515164 0.6543629 0.6704954 0.6710456 0.7112457 0.7113433 0.7845669 0.7859848 0.8326977 0.8348473 0.9451242 0.9459748 0.9885725 0.9897048 1.1623274 1.1702565 1.2417115 1.2430150 1.2858202 1.2886099 1.3682259 1.3724942 1.5590654 1.5686926 1.6047101 1.6122856 1.6349641 1.6437320 1.7281819 1.7361616 1.7705847 1.7775888 1.8669278 1.8824068 1.9209605 1.9286694 1.9804170 1.9887497 2.1014069 2.1053416 2.2417221 2.2528672 2.2699673 2.2790475 2.3788418 2.3829776 2.4470999 2.4538439 2.5423141 2.5457862 2.6279315 2.6319834 2.7331851 2.7356758 2.7983286 2.8051178 2.8858904 2.8908929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 3586.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.09524 203 MATRIX SIZE 621 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1607598 -3.1602681 -3.1597027 -3.1565040 -3.1461491 -3.1454134 -3.1445642 -3.1415703 -3.1414964 -3.1406951 -3.1404949 -3.1401237 -0.1669489 0.1479331 0.1881017 0.2566316 0.3667267 0.4134084 0.4423840 0.4494672 0.5075523 0.5360499 0.5454460 0.5586125 0.5696812 0.5753614 0.5767860 0.5791800 0.6026091 0.6161439 0.6382717 0.7053630 0.7127038 0.7262839 0.7275348 0.7365012 0.7668846 0.7865565 0.8105496 0.9189684 0.9414084 0.9720535 1.0011850 1.0202195 1.0591927 1.0849063 1.1319917 1.1864057 1.2089000 1.2390066 1.3288004 1.3632166 1.3729302 1.4129665 1.4687034 1.5620705 1.5711244 1.5825794 1.7164397 1.8103417 1.8128032 1.9542893 1.9767823 2.0033055 2.0918121 2.1143316 2.1481886 2.2106263 2.2116316 2.2605059 2.2889599 2.3047231 2.3479024 2.4219352 2.4280454 2.4799349 2.4814740 2.5161525 2.5619060 2.5784510 2.6192474 2.6440487 2.7158327 2.7370193 2.7611484 2.8305429 2.8621225 2.8777818 2.8858475 2.8867697 2.9187977 2.9691349 2.9938157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4605.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 3609.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.14286 204 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608123 -3.1602708 -3.1595829 -3.1565837 -3.1462539 -3.1454560 -3.1444247 -3.1415386 -3.1414003 -3.1408241 -3.1405218 -3.1400891 -0.1609221 0.1356454 0.1855964 0.2622348 0.3645347 0.4154793 0.4299736 0.4563410 0.5051916 0.5352205 0.5487797 0.5603435 0.5712639 0.5755010 0.5777475 0.5845924 0.6016143 0.6162949 0.6413045 0.7029154 0.7088612 0.7239089 0.7267086 0.7377955 0.7645791 0.7857239 0.8171443 0.9114412 0.9352385 0.9656591 0.9975096 1.0213951 1.0663579 1.0926418 1.1450754 1.1744161 1.2114235 1.2404060 1.3369555 1.3454683 1.3820616 1.4401260 1.4753849 1.5432005 1.5942633 1.6125088 1.7395396 1.7796274 1.8144217 1.9396826 1.9528485 1.9820316 2.0761208 2.1000384 2.1329817 2.2108608 2.2273916 2.2522184 2.2752191 2.3208273 2.3515926 2.4089081 2.4231907 2.4607789 2.4810711 2.5225235 2.5699901 2.5869211 2.6173737 2.6506072 2.7021319 2.7238723 2.7625657 2.8283007 2.8407741 2.8619124 2.8809891 2.8982558 2.9086498 2.9693437 2.9960294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.09524 0.19048 205 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608560 -3.1602990 -3.1594191 -3.1566912 -3.1463530 -3.1455509 -3.1442264 -3.1415106 -3.1412738 -3.1409663 -3.1405622 -3.1400645 -0.1525265 0.1165122 0.1876208 0.2684608 0.3612219 0.4135771 0.4235813 0.4627989 0.5006723 0.5317332 0.5525608 0.5643594 0.5719973 0.5755908 0.5793909 0.5897404 0.6027046 0.6168095 0.6435024 0.6980573 0.7049428 0.7207696 0.7263054 0.7387310 0.7617329 0.7828329 0.8270574 0.9057439 0.9326474 0.9591513 0.9866708 1.0216167 1.0782305 1.1047666 1.1490927 1.1627483 1.2185530 1.2534793 1.3217798 1.3419967 1.3932890 1.4743702 1.4905759 1.5284461 1.6123996 1.6492222 1.7142481 1.7899170 1.8194162 1.9158965 1.9389550 1.9633119 2.0474271 2.0870770 2.1195300 2.2058391 2.2274801 2.2349485 2.2668567 2.3307680 2.3401595 2.3951581 2.4216916 2.4499861 2.4867701 2.5303389 2.5639892 2.5979938 2.6126523 2.6682614 2.6815430 2.7228851 2.7547066 2.8112843 2.8211224 2.8390137 2.8783326 2.8934505 2.9419587 2.9664165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.23810 206 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608836 -3.1603464 -3.1592249 -3.1568253 -3.1464313 -3.1456799 -3.1439885 -3.1414945 -3.1411619 -3.1410777 -3.1406131 -3.1400551 -0.1418058 0.0932639 0.1929096 0.2746189 0.3562631 0.4054984 0.4266989 0.4671223 0.4967408 0.5270437 0.5557409 0.5673253 0.5716490 0.5766409 0.5822434 0.5926008 0.6065576 0.6179072 0.6444092 0.6901596 0.7029634 0.7173510 0.7261089 0.7389535 0.7586067 0.7785229 0.8371393 0.9018350 0.9340212 0.9542433 0.9762911 1.0220702 1.0881231 1.1151484 1.1361978 1.1728134 1.2312624 1.2609263 1.3018930 1.3478765 1.4112422 1.4767522 1.5186830 1.5430344 1.6043244 1.6803960 1.7011452 1.7969872 1.8342100 1.8972458 1.9235616 1.9509848 2.0177900 2.0704835 2.1084423 2.1898986 2.2125052 2.2279930 2.2595054 2.3142261 2.3268236 2.3792709 2.4136171 2.4483322 2.4996250 2.5400341 2.5500637 2.5908436 2.6263308 2.6605076 2.6938967 2.7178465 2.7491931 2.7949462 2.8010319 2.8238668 2.8806574 2.8929565 2.9574653 2.9763425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1760.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.28571 207 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608934 -3.1604073 -3.1590082 -3.1569844 -3.1464859 -3.1458242 -3.1437290 -3.1415328 -3.1412279 -3.1409642 -3.1406673 -3.1400619 -0.1288181 0.0679946 0.2004411 0.2794871 0.3503333 0.3991720 0.4308382 0.4684421 0.4949993 0.5230759 0.5582084 0.5669656 0.5719251 0.5780164 0.5861868 0.5935331 0.6096408 0.6210933 0.6439582 0.6816339 0.7018827 0.7139690 0.7263160 0.7386644 0.7553268 0.7735107 0.8451824 0.8992109 0.9302154 0.9511515 0.9786813 1.0247381 1.0964324 1.1068553 1.1367282 1.1918633 1.2412459 1.2578426 1.2903002 1.3611325 1.4268365 1.4715234 1.5311960 1.5615239 1.6006968 1.6862136 1.7261046 1.7979394 1.8444034 1.8838118 1.9206580 1.9390076 1.9941214 2.0571728 2.0929012 2.1710121 2.1968272 2.2081842 2.2574538 2.2895520 2.3137937 2.3616519 2.4002279 2.4507707 2.5000545 2.5260919 2.5469888 2.5911558 2.6333851 2.6597909 2.6924695 2.7229952 2.7536287 2.7829447 2.7940630 2.8198891 2.8801669 2.8992259 2.9451914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1777.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.33333 208 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608855 -3.1604787 -3.1587789 -3.1571668 -3.1465144 -3.1459702 -3.1434580 -3.1416780 -3.1412344 -3.1408442 -3.1407033 -3.1400882 -0.1136384 0.0419893 0.2096827 0.2809459 0.3462461 0.3941345 0.4343315 0.4671364 0.4956069 0.5211752 0.5591260 0.5662827 0.5719151 0.5794379 0.5896240 0.5936247 0.6092915 0.6263770 0.6427820 0.6739240 0.7013922 0.7108710 0.7271294 0.7382241 0.7521145 0.7682448 0.8517723 0.8976427 0.9212809 0.9416016 0.9975898 1.0339485 1.0887546 1.1063867 1.1458605 1.2055678 1.2335226 1.2628174 1.2945932 1.3656651 1.4336322 1.4751962 1.5122123 1.5809097 1.6258964 1.6872967 1.7476566 1.8058028 1.8364606 1.8782559 1.9172040 1.9444596 1.9812672 2.0483255 2.0731382 2.1472028 2.1751283 2.1905390 2.2491388 2.2742538 2.2972967 2.3508689 2.3856012 2.4486065 2.4907122 2.5096262 2.5375656 2.5956260 2.6276436 2.6514281 2.6908872 2.7269801 2.7639223 2.7908556 2.8060929 2.8233975 2.8814296 2.9088580 2.9346245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 3577.474 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.09524 0.38095 209 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608608 -3.1605538 -3.1585401 -3.1573683 -3.1465135 -3.1461109 -3.1431815 -3.1418842 -3.1411905 -3.1408475 -3.1406257 -3.1401336 -0.0963612 0.0160836 0.2202950 0.2770275 0.3470399 0.3883791 0.4374663 0.4636705 0.4987015 0.5209226 0.5582443 0.5669671 0.5716365 0.5807483 0.5902116 0.5935113 0.6086600 0.6291015 0.6433853 0.6675937 0.7014565 0.7082217 0.7286441 0.7378121 0.7495232 0.7629603 0.8584592 0.8964560 0.9121669 0.9308501 1.0130442 1.0546838 1.0760481 1.1154380 1.1555931 1.2056109 1.2179552 1.2757901 1.3123972 1.3513089 1.4205337 1.4845230 1.5221154 1.5797367 1.6519317 1.6998699 1.7525724 1.7996529 1.8381624 1.8803564 1.9129169 1.9642241 1.9772351 2.0402740 2.0550484 2.1180623 2.1528302 2.1768470 2.2286764 2.2667941 2.2909808 2.3439707 2.3741368 2.4354680 2.4778602 2.5026804 2.5335560 2.5908445 2.6192309 2.6363659 2.6843278 2.7191561 2.7867833 2.8029688 2.8225141 2.8495374 2.8839655 2.9150086 2.9395270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3663.081 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.09524 0.42857 210 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608197 -3.1606300 -3.1582986 -3.1575872 -3.1464854 -3.1462374 -3.1429038 -3.1421201 -3.1411279 -3.1409134 -3.1405012 -3.1401996 -0.0771043 -0.0091468 0.2319667 0.2682303 0.3528624 0.3807564 0.4412900 0.4583884 0.5042293 0.5200485 0.5579713 0.5660731 0.5731405 0.5814456 0.5886529 0.5914543 0.6112009 0.6266487 0.6475129 0.6623595 0.7019952 0.7060122 0.7307107 0.7370024 0.7485423 0.7578715 0.8661411 0.8926292 0.9071338 0.9212564 1.0228083 1.0539624 1.0959520 1.1247457 1.1616925 1.1945768 1.2121353 1.2838059 1.3131937 1.3463523 1.4054855 1.4966775 1.5280811 1.5880608 1.6646644 1.7080006 1.7544659 1.7838902 1.8468145 1.8862899 1.9225102 1.9723690 1.9854198 2.0237756 2.0480948 2.0960401 2.1362273 2.1536936 2.2202180 2.2511720 2.2999503 2.3348245 2.3702569 2.4142375 2.4731662 2.4961107 2.5385778 2.5791468 2.6122658 2.6244415 2.6802799 2.7057498 2.8043148 2.8081594 2.8426249 2.8762399 2.8886658 2.9247571 2.9613778 2.9981544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3680.914 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.09524 0.47619 211 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607669 -3.1607035 -3.1580566 -3.1578182 -3.1464284 -3.1463445 -3.1426340 -3.1423738 -3.1410598 -3.1409873 -3.1403876 -3.1402857 -0.0560165 -0.0332843 0.2443100 0.2567381 0.3616819 0.3714918 0.4463109 0.4522556 0.5108268 0.5166351 0.5598319 0.5631130 0.5764178 0.5799506 0.5877406 0.5889616 0.6161074 0.6216670 0.6526494 0.6575694 0.7029237 0.7042513 0.7330440 0.7353076 0.7499570 0.7533449 0.8749420 0.8843364 0.9085627 0.9136633 1.0320502 1.0424648 1.1238298 1.1315366 1.1633040 1.1754938 1.2287038 1.2589269 1.3214589 1.3380576 1.4259454 1.4634629 1.5616482 1.5885543 1.6732058 1.6955908 1.7636593 1.7752524 1.8594712 1.8777273 1.9460694 1.9719881 1.9903220 2.0018012 2.0596473 2.0802755 2.1272167 2.1328178 2.2245712 2.2361332 2.3115894 2.3234935 2.3766022 2.3926706 2.4774826 2.4866915 2.5500965 2.5645501 2.6105650 2.6154557 2.6836490 2.6930034 2.8108645 2.8115428 2.8585376 2.8705966 2.9129567 2.9305125 2.9840035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 623 128 allocate hpanel 1.2 MB dimensions 623 128 allocate spanelus 1.2 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 623 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 623 4 allocate phsc 0.0 MB dimensions 623 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8060.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8060.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4605.797 Mflops Seclr4(Backtransform (CPU)) : 0.010 3609.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.14286 0.14286 212 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608491 -3.1602550 -3.1594955 -3.1566606 -3.1463373 -3.1454659 -3.1443470 -3.1414927 -3.1413148 -3.1409605 -3.1405366 -3.1400501 -0.1549193 0.1291025 0.1791765 0.2646109 0.3646504 0.4157737 0.4199425 0.4603892 0.5059732 0.5350882 0.5497684 0.5614119 0.5719195 0.5760298 0.5784348 0.5906663 0.6009015 0.6167363 0.6437307 0.7012944 0.7058605 0.7214600 0.7250022 0.7382212 0.7626809 0.7858032 0.8211447 0.9057747 0.9304989 0.9612062 1.0015694 1.0220542 1.0689840 1.0982105 1.1485125 1.1599782 1.2234465 1.2400629 1.3303414 1.3599595 1.3851985 1.4663300 1.4764242 1.5688628 1.5751124 1.6348586 1.7575336 1.7665706 1.8048521 1.9246087 1.9309922 1.9617849 2.0668833 2.0833833 2.1143716 2.2140119 2.2335093 2.2436682 2.2829851 2.3174788 2.3507112 2.4031099 2.4222335 2.4478679 2.4792663 2.5257536 2.5729002 2.5862657 2.6293128 2.6469524 2.6885672 2.7149467 2.7621857 2.8138977 2.8382791 2.8536904 2.8735461 2.8899457 2.9190259 2.9765658 2.9977287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 3582.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.14286 0.19048 213 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608778 -3.1602649 -3.1593671 -3.1567673 -3.1464152 -3.1455297 -3.1442081 -3.1414555 -3.1412147 -3.1410926 -3.1405674 -3.1400195 -0.1465584 0.1151357 0.1773935 0.2682466 0.3616663 0.4087732 0.4196905 0.4653723 0.5036531 0.5336676 0.5492707 0.5661200 0.5723595 0.5761772 0.5796332 0.5959607 0.6021720 0.6178431 0.6455053 0.6980551 0.7017252 0.7180917 0.7241401 0.7385846 0.7597295 0.7835317 0.8287694 0.9019801 0.9291269 0.9579170 0.9951812 1.0213621 1.0805754 1.1064968 1.1285123 1.1658736 1.2338679 1.2528679 1.3164918 1.3610449 1.4023589 1.4852590 1.5055971 1.5478699 1.5984651 1.6606263 1.7193941 1.7767664 1.8181721 1.9027555 1.9203083 1.9478626 2.0368400 2.0715835 2.1020698 2.2074294 2.2130782 2.2437665 2.2786914 2.3192033 2.3422578 2.3920263 2.4182883 2.4438921 2.4904556 2.5218142 2.5664092 2.5936855 2.6290346 2.6542810 2.6752502 2.7197745 2.7491985 2.7947365 2.8169168 2.8395762 2.8840797 2.8908231 2.9446262 2.9791889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10695.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.14286 0.23810 214 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608913 -3.1602998 -3.1592010 -3.1568988 -3.1464753 -3.1456385 -3.1440192 -3.1414550 -3.1412734 -3.1410226 -3.1406060 -3.1400015 -0.1358834 0.0948715 0.1807160 0.2724328 0.3548215 0.4016580 0.4242928 0.4696151 0.5002190 0.5297106 0.5506119 0.5680772 0.5734129 0.5769224 0.5821163 0.5975367 0.6071951 0.6197789 0.6462180 0.6907117 0.7001557 0.7144369 0.7237810 0.7386766 0.7561476 0.7796540 0.8370992 0.8999148 0.9308846 0.9580852 0.9854180 1.0207341 1.0897599 1.1004951 1.1296510 1.1728694 1.2431391 1.2646881 1.3104542 1.3558047 1.4278182 1.4901989 1.5326972 1.5541591 1.6033323 1.6758822 1.6988648 1.7795817 1.8308690 1.8898864 1.9140915 1.9373892 2.0050441 2.0562226 2.0940539 2.1793550 2.2013215 2.2439059 2.2655480 2.3110869 2.3272623 2.3778016 2.4020536 2.4481583 2.5052846 2.5236156 2.5570481 2.5897055 2.6253376 2.6541773 2.6917969 2.7175167 2.7438872 2.7753159 2.7967149 2.8311345 2.8845617 2.9047196 2.9691679 2.9767840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3520.644 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.14286 0.28571 215 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608891 -3.1603539 -3.1590072 -3.1570560 -3.1465135 -3.1457746 -3.1437953 -3.1415882 -3.1412810 -3.1408834 -3.1406479 -3.1400011 -0.1229541 0.0711884 0.1875127 0.2756585 0.3464240 0.3964747 0.4301856 0.4727783 0.4967440 0.5252868 0.5526256 0.5667953 0.5739303 0.5785523 0.5862565 0.5973440 0.6114912 0.6233117 0.6458145 0.6824322 0.6994048 0.7108404 0.7239770 0.7385018 0.7524465 0.7751487 0.8439270 0.8990955 0.9284241 0.9610320 0.9852873 1.0204571 1.0807820 1.0980594 1.1449053 1.1837085 1.2439672 1.2770514 1.3055778 1.3641018 1.4516926 1.4748462 1.5415304 1.5847187 1.5959056 1.6796233 1.7065458 1.7841005 1.8389434 1.8735344 1.9186232 1.9304844 1.9800752 2.0460543 2.0801031 2.1536245 2.1858985 2.2271618 2.2622359 2.2943106 2.3115667 2.3625248 2.3838385 2.4491398 2.4997555 2.5262557 2.5527866 2.5787298 2.6264926 2.6566499 2.7059188 2.7127160 2.7492784 2.7663090 2.7906833 2.8310419 2.8859519 2.9103862 2.9631579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1788.737 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.14286 0.33333 216 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608709 -3.1604232 -3.1587952 -3.1572362 -3.1465269 -3.1459196 -3.1435521 -3.1417964 -3.1412315 -3.1407903 -3.1406505 -3.1400214 -0.1078477 0.0460786 0.1966654 0.2754237 0.3407399 0.3911459 0.4365704 0.4747698 0.4939305 0.5220491 0.5536829 0.5655709 0.5733245 0.5804151 0.5906844 0.5963147 0.6126643 0.6279228 0.6449966 0.6748018 0.6990551 0.7075950 0.7248518 0.7380992 0.7492879 0.7703979 0.8497886 0.8988056 0.9215676 0.9543002 1.0014445 1.0265378 1.0645552 1.1057183 1.1554936 1.1917754 1.2460342 1.2857974 1.3053771 1.3762347 1.4463612 1.4820584 1.5245979 1.5938905 1.6243449 1.6806270 1.7242762 1.7926582 1.8342079 1.8634710 1.9092861 1.9374773 1.9747380 2.0413081 2.0574568 2.1334262 2.1646238 2.2077927 2.2565464 2.2726641 2.3038587 2.3476043 2.3690741 2.4433330 2.4935327 2.5153111 2.5380313 2.5801355 2.6217269 2.6524768 2.6973142 2.7271029 2.7465966 2.7901365 2.8016133 2.8383616 2.8887742 2.9102077 2.9627831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.14286 0.38095 217 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608358 -3.1604983 -3.1585702 -3.1574340 -3.1465129 -3.1460618 -3.1432966 -3.1420242 -3.1411668 -3.1408172 -3.1405429 -3.1400612 -0.0906611 0.0207218 0.2075656 0.2696620 0.3409696 0.3842898 0.4430222 0.4739868 0.4940971 0.5198066 0.5533981 0.5645339 0.5734671 0.5820408 0.5934675 0.5952457 0.6124890 0.6298533 0.6460256 0.6685094 0.6990689 0.7049048 0.7264141 0.7372087 0.7476936 0.7654810 0.8560590 0.8969763 0.9156821 0.9446612 1.0094305 1.0409283 1.0613149 1.1160422 1.1580787 1.1961012 1.2427251 1.2948161 1.3206059 1.3635729 1.4395885 1.4890233 1.5224893 1.5845976 1.6540714 1.7010094 1.7334209 1.7925002 1.8241170 1.8594221 1.9029550 1.9510393 1.9837890 2.0229824 2.0465422 2.1132569 2.1428530 2.1912130 2.2410258 2.2565579 2.3046048 2.3350598 2.3602719 2.4291578 2.4858956 2.5065627 2.5296830 2.5723099 2.6196518 2.6404292 2.6843319 2.7210131 2.7687399 2.8108669 2.8293447 2.8588636 2.8892891 2.9127070 2.9715871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.14286 0.42857 218 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607860 -3.1605767 -3.1583387 -3.1576483 -3.1464705 -3.1461937 -3.1430360 -3.1422663 -3.1410964 -3.1408807 -3.1404167 -3.1401213 -0.0715176 -0.0041462 0.2197909 0.2591963 0.3467163 0.3756365 0.4495313 0.4694263 0.4986872 0.5169086 0.5534290 0.5619928 0.5757443 0.5829302 0.5926338 0.5951972 0.6138404 0.6273937 0.6498654 0.6634364 0.6994025 0.7027648 0.7284431 0.7354319 0.7484973 0.7604708 0.8634978 0.8906769 0.9153320 0.9350803 1.0131446 1.0334285 1.0881175 1.1281769 1.1553092 1.2031423 1.2310657 1.2950490 1.3393495 1.3502971 1.4287721 1.4982064 1.5182131 1.5860870 1.6759588 1.7150310 1.7412407 1.7774011 1.8235562 1.8571007 1.9116341 1.9643037 1.9884558 2.0029938 2.0434966 2.0943464 2.1298927 2.1678430 2.2335973 2.2462337 2.3064174 2.3234600 2.3617583 2.4097619 2.4798226 2.4965424 2.5339158 2.5615663 2.6164039 2.6285729 2.6780052 2.7081660 2.7901413 2.8191436 2.8593869 2.8857443 2.8898948 2.9264814 2.9868857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.14286 0.47619 219 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607258 -3.1606543 -3.1581036 -3.1578731 -3.1464028 -3.1463095 -3.1427746 -3.1425169 -3.1410252 -3.1409520 -3.1403031 -3.1402030 -0.0505739 -0.0280295 0.2329190 0.2463748 0.3556354 0.3657426 0.4562229 0.4630278 0.5054404 0.5120223 0.5551742 0.5584146 0.5791421 0.5820269 0.5923288 0.5936360 0.6177318 0.6227402 0.6544951 0.6589761 0.7000805 0.7011912 0.7307127 0.7331053 0.7514061 0.7556271 0.8721571 0.8815752 0.9196046 0.9264879 1.0178939 1.0246308 1.1114956 1.1266224 1.1693101 1.1934811 1.2385739 1.2662147 1.3520361 1.3589017 1.4330537 1.4626917 1.5517319 1.5792493 1.6919651 1.7134261 1.7482969 1.7634534 1.8340781 1.8494493 1.9329432 1.9565290 1.9865400 1.9945564 2.0536867 2.0760215 2.1300428 2.1441204 2.2349147 2.2398723 2.3082436 2.3141054 2.3727323 2.3897519 2.4800410 2.4864868 2.5431410 2.5523288 2.6140668 2.6185945 2.6828730 2.6943853 2.8062360 2.8166405 2.8772238 2.8840421 2.9160743 2.9381004 2.9949700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10798.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4628.012 Mflops Seclr4(Backtransform (CPU)) : 0.010 3582.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.19048 0.14286 220 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608778 -3.1602650 -3.1593666 -3.1567673 -3.1464156 -3.1455292 -3.1442083 -3.1414555 -3.1412148 -3.1410921 -3.1405669 -3.1400203 -0.1465584 0.1151384 0.1773725 0.2682934 0.3616858 0.4084053 0.4204264 0.4643420 0.5043496 0.5319370 0.5530978 0.5637184 0.5722942 0.5764909 0.5799292 0.5950443 0.6031244 0.6176210 0.6453123 0.6971093 0.7029270 0.7179210 0.7241051 0.7385764 0.7597619 0.7837054 0.8282836 0.9024935 0.9290228 0.9582061 0.9950295 1.0219559 1.0772020 1.1093066 1.1277341 1.1673839 1.2330549 1.2501962 1.3200104 1.3616624 1.4010878 1.4865588 1.5039819 1.5470223 1.5982452 1.6615387 1.7207586 1.7739181 1.8221693 1.8982527 1.9135632 1.9551370 2.0451054 2.0736879 2.0952679 2.1969240 2.2245819 2.2377222 2.2794102 2.3243524 2.3384949 2.3926130 2.4213715 2.4366071 2.4853837 2.5393048 2.5670914 2.5807133 2.6312039 2.6621040 2.6760602 2.7065016 2.7549874 2.8013555 2.8216703 2.8368671 2.8736955 2.8981198 2.9405114 2.9773886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4628.012 Mflops Seclr4(Backtransform (CPU)) : 0.010 3582.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.19048 0.19048 221 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608914 -3.1602491 -3.1592797 -3.1568708 -3.1464713 -3.1455529 -3.1441438 -3.1414049 -3.1413175 -3.1410422 -3.1405853 -3.1399791 -0.1382470 0.1089159 0.1689348 0.2697153 0.3571992 0.4037805 0.4202950 0.4676596 0.5045242 0.5326662 0.5489861 0.5674809 0.5727126 0.5775716 0.5807219 0.5993301 0.6053014 0.6194057 0.6466428 0.6957195 0.6988145 0.7143350 0.7226301 0.7384051 0.7565384 0.7824922 0.8330726 0.9010245 0.9276986 0.9582821 0.9964204 1.0206523 1.0839839 1.1033513 1.1173006 1.1745537 1.2315790 1.2656135 1.3180021 1.3874152 1.4021983 1.4941324 1.5350811 1.5654343 1.5849724 1.6767172 1.7137464 1.7467889 1.8316781 1.8786778 1.9052401 1.9524067 2.0243005 2.0598896 2.0811364 2.1787980 2.2051934 2.2388848 2.2895823 2.3073095 2.3343832 2.3921703 2.4117911 2.4336332 2.4916696 2.5351738 2.5634163 2.5861670 2.6365437 2.6553107 2.6721683 2.7047152 2.7437627 2.7905281 2.8068802 2.8395230 2.8793009 2.9054538 2.9515623 2.9885447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.19048 0.23810 222 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608914 -3.1602618 -3.1591541 -3.1570009 -3.1465137 -3.1456259 -3.1440213 -3.1415271 -3.1413276 -3.1409101 -3.1406129 -3.1399504 -0.1276380 0.0949263 0.1668784 0.2717848 0.3482703 0.4004385 0.4238167 0.4712906 0.5026151 0.5309857 0.5465254 0.5678577 0.5747873 0.5783912 0.5835350 0.6007069 0.6099202 0.6222580 0.6471904 0.6904423 0.6966657 0.7105210 0.7219095 0.7381694 0.7526610 0.7797806 0.8387093 0.9009747 0.9291769 0.9614023 0.9916033 1.0208590 1.0760117 1.0972677 1.1314579 1.1778998 1.2275132 1.2854830 1.3277066 1.3795034 1.4295731 1.5035831 1.5464832 1.5807820 1.5972315 1.6688491 1.7036601 1.7381101 1.8340216 1.8646730 1.9118848 1.9479244 1.9978916 2.0414047 2.0781168 2.1522073 2.1872111 2.2421511 2.2733331 2.2956920 2.3262743 2.3754007 2.3933529 2.4446149 2.5005725 2.5263157 2.5618901 2.5907625 2.6232425 2.6531735 2.6875116 2.7098446 2.7383796 2.7691900 2.8010461 2.8392386 2.8848618 2.9140805 2.9715211 2.9923685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 3554.687 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.19048 0.28571 223 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608759 -3.1603009 -3.1589940 -3.1571547 -3.1465335 -3.1457382 -3.1438517 -3.1417405 -3.1412664 -3.1407800 -3.1406352 -3.1399399 -0.1147932 0.0746735 0.1710746 0.2723792 0.3392108 0.3965432 0.4303225 0.4749574 0.4996204 0.5261540 0.5470273 0.5659563 0.5761133 0.5792214 0.5883717 0.6004287 0.6140137 0.6261409 0.6470398 0.6829157 0.6961187 0.7068025 0.7219153 0.7376701 0.7491261 0.7764736 0.8431210 0.9013888 0.9285747 0.9654224 0.9948154 1.0205830 1.0584353 1.0977509 1.1552187 1.1749093 1.2305287 1.3038497 1.3366433 1.3742933 1.4603523 1.4892487 1.5536645 1.5918646 1.6124422 1.6652729 1.6943221 1.7469077 1.8322526 1.8573741 1.9127036 1.9427166 1.9812547 2.0297439 2.0685187 2.1295439 2.1709206 2.2341198 2.2588569 2.2844484 2.3090837 2.3532018 2.3787046 2.4455951 2.5000733 2.5187071 2.5629284 2.5798636 2.6220398 2.6536268 2.7000467 2.7164421 2.7426681 2.7626680 2.7982225 2.8433922 2.8907341 2.9144939 2.9818206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1777.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.19048 0.33333 224 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608440 -3.1603591 -3.1588078 -3.1573293 -3.1465303 -3.1458699 -3.1436489 -3.1419659 -3.1411989 -3.1407452 -3.1405674 -3.1399487 -0.0997923 0.0513316 0.1793179 0.2685924 0.3346924 0.3909176 0.4385381 0.4788629 0.4956636 0.5209568 0.5478052 0.5636868 0.5761682 0.5811814 0.5931668 0.5993923 0.6159396 0.6298059 0.6470842 0.6756409 0.6958735 0.7035058 0.7226399 0.7365095 0.7471634 0.7727846 0.8470320 0.9003369 0.9256413 0.9615285 1.0135417 1.0206881 1.0450660 1.1006637 1.1582473 1.1874988 1.2437060 1.3131751 1.3324235 1.3881824 1.4587019 1.4951170 1.5375389 1.6015819 1.6189503 1.6817294 1.7004736 1.7623992 1.8188274 1.8566207 1.8970681 1.9417823 1.9844657 2.0216750 2.0485277 2.1196203 2.1545836 2.2105506 2.2550855 2.2676746 2.2953041 2.3335864 2.3651636 2.4388686 2.4921651 2.5107539 2.5490232 2.5779955 2.6190257 2.6555332 2.7024831 2.7221462 2.7411457 2.7918931 2.8050977 2.8519345 2.8963052 2.9118765 2.9842750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7584.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1788.737 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.19048 0.38095 225 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607975 -3.1604311 -3.1586031 -3.1575228 -3.1465004 -3.1460083 -3.1434228 -3.1422026 -3.1411285 -3.1407908 -3.1404385 -3.1399801 -0.0827384 0.0269609 0.1901723 0.2592278 0.3366919 0.3833185 0.4473778 0.4822034 0.4917307 0.5165469 0.5478653 0.5608548 0.5771899 0.5833167 0.5958323 0.5990735 0.6161818 0.6307102 0.6489501 0.6695023 0.6957898 0.7008114 0.7239228 0.7344316 0.7476380 0.7686092 0.8519271 0.8953565 0.9248887 0.9547341 1.0149836 1.0255605 1.0539795 1.1100015 1.1459315 1.2098768 1.2599983 1.3021608 1.3413131 1.3866098 1.4550358 1.5054532 1.5233036 1.5808832 1.6504034 1.7059809 1.7130512 1.7696352 1.8095552 1.8444167 1.8887317 1.9466390 1.9881541 2.0090536 2.0382835 2.1125496 2.1383444 2.1899348 2.2439693 2.2457019 2.3001986 2.3180862 2.3533131 2.4253137 2.4804560 2.5050597 2.5404991 2.5668120 2.6181721 2.6561687 2.6916578 2.7277431 2.7494261 2.8079907 2.8400079 2.8679662 2.8984741 2.9167853 2.9916144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.19048 0.42857 226 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607389 -3.1605118 -3.1583891 -3.1577320 -3.1464464 -3.1461426 -3.1431860 -3.1424496 -3.1410596 -3.1408524 -3.1403142 -3.1400331 -0.0637631 0.0026984 0.2028567 0.2461163 0.3436137 0.3740193 0.4561608 0.4795144 0.4937167 0.5120806 0.5481965 0.5571324 0.5796663 0.5848800 0.5955091 0.5997849 0.6169129 0.6283444 0.6525942 0.6646164 0.6959255 0.6987672 0.7255572 0.7319494 0.7502233 0.7639392 0.8585695 0.8866902 0.9278464 0.9473773 1.0130226 1.0190870 1.0771950 1.1190128 1.1460226 1.2260195 1.2568869 1.2959428 1.3501596 1.3799441 1.4551843 1.4972534 1.5194023 1.5793230 1.6810468 1.7078880 1.7344493 1.7614771 1.8073946 1.8317525 1.8978488 1.9474424 1.9716864 2.0140729 2.0358438 2.0996217 2.1295348 2.1711387 2.2291890 2.2374978 2.3026988 2.3112152 2.3504538 2.4049657 2.4742217 2.4958142 2.5391357 2.5557664 2.6183779 2.6520885 2.6856375 2.7212094 2.7681493 2.8116536 2.8700462 2.8997012 2.9031185 2.9290634 2.9878004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.19048 0.47619 227 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606691 -3.1605915 -3.1581678 -3.1579469 -3.1463659 -3.1462635 -3.1429401 -3.1426926 -3.1409881 -3.1409183 -3.1402013 -3.1401076 -0.0430352 -0.0207797 0.2168271 0.2315165 0.3531525 0.3636698 0.4645907 0.4725386 0.4999672 0.5065223 0.5499408 0.5531674 0.5826322 0.5847455 0.5961596 0.5983017 0.6199248 0.6242605 0.6566494 0.6605603 0.6964023 0.6973315 0.7274420 0.7295738 0.7542489 0.7590106 0.8669968 0.8766902 0.9332588 0.9400207 1.0125742 1.0144726 1.0945538 1.1088164 1.1772284 1.2128824 1.2599520 1.2793917 1.3691175 1.3813661 1.4508267 1.4654291 1.5480641 1.5726453 1.7002505 1.7175309 1.7336045 1.7500442 1.8121351 1.8240575 1.9156491 1.9322295 1.9768457 1.9966326 2.0545664 2.0787081 2.1356647 2.1516865 2.2264064 2.2316484 2.3020856 2.3070474 2.3622753 2.3823299 2.4759332 2.4843089 2.5421812 2.5480369 2.6247680 2.6379903 2.6944893 2.7082960 2.7878037 2.8035674 2.8938564 2.9035929 2.9226640 2.9456462 2.9800425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.23810 0.14286 228 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608920 -3.1602992 -3.1592003 -3.1568990 -3.1464754 -3.1456379 -3.1440192 -3.1414554 -3.1412733 -3.1410234 -3.1406059 -3.1400028 -0.1358836 0.0948737 0.1806641 0.2725554 0.3547327 0.4030448 0.4233159 0.4673806 0.5019020 0.5274505 0.5566944 0.5655919 0.5716280 0.5776862 0.5830015 0.5963532 0.6080918 0.6194383 0.6456192 0.6899560 0.7014289 0.7141937 0.7236368 0.7386245 0.7562100 0.7797357 0.8366415 0.9002679 0.9319566 0.9587163 0.9839754 1.0221285 1.0817595 1.1056282 1.1293433 1.1776252 1.2357469 1.2625045 1.3207118 1.3533619 1.4282177 1.4925334 1.5284329 1.5516143 1.6044025 1.6706701 1.7086239 1.7787626 1.8331835 1.8760293 1.9050206 1.9529653 2.0188174 2.0615953 2.0841191 2.1705942 2.2095422 2.2309478 2.2674419 2.3141304 2.3220235 2.3831347 2.3993818 2.4478237 2.4969199 2.5494033 2.5527778 2.5804590 2.6298823 2.6663184 2.6749613 2.7065984 2.7514679 2.7898746 2.8036275 2.8278241 2.8819243 2.9035633 2.9576562 2.9795717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.23810 0.19048 229 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608909 -3.1602621 -3.1591528 -3.1570018 -3.1465132 -3.1456247 -3.1440206 -3.1415277 -3.1413273 -3.1409109 -3.1406129 -3.1399523 -0.1276383 0.0949296 0.1668346 0.2718857 0.3481322 0.4031527 0.4210144 0.4698134 0.5036988 0.5288040 0.5512755 0.5678104 0.5721181 0.5794951 0.5841615 0.6000607 0.6101441 0.6221707 0.6465273 0.6894462 0.6981719 0.7102822 0.7217306 0.7380977 0.7527079 0.7795737 0.8391489 0.9004027 0.9300554 0.9628482 0.9901933 1.0217472 1.0734658 1.0954389 1.1327348 1.1843346 1.2192719 1.2856482 1.3331744 1.3804161 1.4272740 1.5071125 1.5481542 1.5643404 1.6072202 1.6676811 1.6995572 1.7494306 1.8295690 1.8552724 1.9103864 1.9574385 2.0045411 2.0551058 2.0647622 2.1472621 2.1910305 2.2296015 2.2778406 2.2946884 2.3159744 2.3819787 2.4002288 2.4413421 2.4938006 2.5479548 2.5561547 2.5851989 2.6322486 2.6598202 2.6714272 2.6940001 2.7433226 2.7974195 2.8043908 2.8337581 2.8772314 2.9201556 2.9567669 2.9882623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.010 3566.072 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.23810 0.23810 230 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608770 -3.1602471 -3.1590741 -3.1571285 -3.1465364 -3.1456559 -3.1439751 -3.1417187 -3.1412797 -3.1407821 -3.1406247 -3.1399130 -0.1171174 0.0898531 0.1566617 0.2711257 0.3390123 0.4032972 0.4222556 0.4731089 0.5032004 0.5294551 0.5450260 0.5670507 0.5742135 0.5811501 0.5873468 0.6023887 0.6131464 0.6257125 0.6470799 0.6875231 0.6943386 0.7062168 0.7206045 0.7372191 0.7491207 0.7784952 0.8416619 0.9018486 0.9314889 0.9672726 0.9912870 1.0217893 1.0577118 1.1052887 1.1331998 1.1809333 1.2180682 1.3096665 1.3477826 1.4080277 1.4190774 1.5245138 1.5527325 1.5794472 1.6222607 1.6623136 1.6878510 1.7165070 1.8237191 1.8508185 1.9199170 1.9581226 1.9855334 2.0310331 2.0689957 2.1212027 2.1717864 2.2307565 2.2643746 2.2796065 2.3095127 2.3607659 2.3948463 2.4486041 2.4894728 2.5353840 2.5613954 2.5870426 2.6321262 2.6564623 2.6816910 2.6904879 2.7422300 2.7856030 2.8126964 2.8421147 2.8790419 2.9276550 2.9669188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.23810 0.28571 231 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608489 -3.1602612 -3.1589581 -3.1572786 -3.1465392 -3.1457309 -3.1438738 -3.1419390 -3.1412200 -3.1407076 -3.1405836 -3.1398888 -0.1043859 0.0765731 0.1546755 0.2674149 0.3322392 0.4001283 0.4283854 0.4768252 0.5015646 0.5259783 0.5420299 0.5643933 0.5761899 0.5821464 0.5922259 0.6028930 0.6165694 0.6292047 0.6476553 0.6824105 0.6925580 0.7023269 0.7202562 0.7355005 0.7469822 0.7769840 0.8427208 0.9020000 0.9339127 0.9696318 0.9967982 1.0219942 1.0459216 1.1074421 1.1466416 1.1688503 1.2328087 1.3303875 1.3643283 1.3947332 1.4493350 1.5184038 1.5587496 1.5938623 1.6279979 1.6498281 1.6931303 1.7056641 1.8115972 1.8595280 1.9109197 1.9546234 1.9772604 2.0179301 2.0601089 2.1053694 2.1564773 2.2265430 2.2428538 2.2712211 2.2988467 2.3345940 2.3807460 2.4474068 2.4885840 2.5189412 2.5630842 2.5812185 2.6377593 2.6538086 2.6871046 2.7052547 2.7510919 2.7782145 2.8139263 2.8527805 2.8886733 2.9266583 2.9820736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.23810 0.33333 232 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608049 -3.1603006 -3.1588101 -3.1574487 -3.1465202 -3.1458380 -3.1437257 -3.1421697 -3.1411533 -3.1407304 -3.1404541 -3.1398858 -0.0895285 0.0569204 0.1600735 0.2584526 0.3313360 0.3940058 0.4375147 0.4809160 0.4989990 0.5190922 0.5418290 0.5608549 0.5778757 0.5838042 0.5963385 0.6028426 0.6188156 0.6315331 0.6491039 0.6760033 0.6920188 0.6989133 0.7205595 0.7328624 0.7472271 0.7749085 0.8437530 0.8984618 0.9353446 0.9658924 1.0114314 1.0194011 1.0463412 1.1032982 1.1416818 1.1883378 1.2504811 1.3396053 1.3612844 1.4048086 1.4644249 1.5127998 1.5489499 1.6021759 1.6139453 1.6591433 1.7002368 1.7304597 1.8013644 1.8600457 1.8881149 1.9496703 1.9772033 2.0173558 2.0358881 2.1048172 2.1469277 2.1995188 2.2439750 2.2581015 2.2851981 2.3141326 2.3624517 2.4391959 2.4805237 2.5056153 2.5562295 2.5818465 2.6324655 2.6610632 2.6937804 2.7163121 2.7500286 2.8000142 2.8186950 2.8641431 2.9002927 2.9220831 2.9922584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.23810 0.38095 233 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607473 -3.1603625 -3.1586357 -3.1576336 -3.1464755 -3.1459618 -3.1435438 -3.1424057 -3.1410856 -3.1407745 -3.1403218 -3.1399037 -0.0726563 0.0344073 0.1700078 0.2449887 0.3360911 0.3858018 0.4479574 0.4854242 0.4947217 0.5122581 0.5420252 0.5565901 0.5800317 0.5862331 0.5973971 0.6041614 0.6193692 0.6319166 0.6518330 0.6701738 0.6917589 0.6962097 0.7212965 0.7300100 0.7495605 0.7719504 0.8465499 0.8908648 0.9371399 0.9603175 1.0156486 1.0197573 1.0601662 1.1052512 1.1306111 1.2207808 1.2685641 1.3185205 1.3650307 1.4147708 1.4663500 1.5237089 1.5291337 1.5718219 1.6427579 1.6784146 1.7096296 1.7506204 1.7974488 1.8432262 1.8764101 1.9468725 1.9661905 2.0164193 2.0287967 2.1031760 2.1406960 2.1767054 2.2306931 2.2456082 2.2882832 2.2993425 2.3441348 2.4246955 2.4693190 2.4981950 2.5501207 2.5733458 2.6311280 2.6681206 2.7013294 2.7207570 2.7501772 2.8062223 2.8532952 2.8760628 2.9115558 2.9230917 2.9925887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.23810 0.42857 234 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606769 -3.1604364 -3.1584425 -3.1578308 -3.1464075 -3.1460887 -3.1433339 -3.1426416 -3.1410169 -3.1408282 -3.1401989 -3.1399450 -0.0539145 0.0111741 0.1827281 0.2292914 0.3444189 0.3760819 0.4587812 0.4876593 0.4907517 0.5065946 0.5426501 0.5519699 0.5828853 0.5884215 0.5970462 0.6046767 0.6202258 0.6302753 0.6552292 0.6655617 0.6917457 0.6942587 0.7223320 0.7274621 0.7534062 0.7679831 0.8519770 0.8807123 0.9401795 0.9546329 1.0141594 1.0203267 1.0721596 1.1023135 1.1457875 1.2449465 1.2770126 1.2971818 1.3664395 1.4114258 1.4749970 1.4993393 1.5321863 1.5716895 1.6632258 1.6931488 1.7197611 1.7559593 1.7944306 1.8268912 1.8797836 1.9338915 1.9586872 2.0128697 2.0355216 2.0961215 2.1335379 2.1657961 2.2116791 2.2382178 2.2887386 2.2993212 2.3356045 2.3995521 2.4690713 2.4930210 2.5425860 2.5596161 2.6360029 2.6720949 2.6999515 2.7292246 2.7568169 2.8025458 2.8732184 2.9094108 2.9238525 2.9286090 2.9732186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.23810 0.47619 235 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605998 -3.1605176 -3.1582408 -3.1580352 -3.1463183 -3.1462106 -3.1431117 -3.1428778 -3.1409514 -3.1408874 -3.1400947 -3.1400092 -0.0334961 -0.0116689 0.1972976 0.2130536 0.3545907 0.3654372 0.4693437 0.4791760 0.4959296 0.5013347 0.5444461 0.5476844 0.5859060 0.5882582 0.5987870 0.6022433 0.6231590 0.6270202 0.6586173 0.6619205 0.6920908 0.6929218 0.7236461 0.7253423 0.7581620 0.7632154 0.8599734 0.8699088 0.9443068 0.9492122 1.0152529 1.0179085 1.0811922 1.0913799 1.1840112 1.2255261 1.2828442 1.2953584 1.3772232 1.3993546 1.4725164 1.4807326 1.5507562 1.5697867 1.6767098 1.6924470 1.7345883 1.7532900 1.7938107 1.8125603 1.8937938 1.9133658 1.9714653 1.9940004 2.0545469 2.0772032 2.1389041 2.1535229 2.2112063 2.2250188 2.2905059 2.2972934 2.3474406 2.3715702 2.4763135 2.4859527 2.5398812 2.5468560 2.6470674 2.6615327 2.7101783 2.7235222 2.7740362 2.7914654 2.8899587 2.9084500 2.9372226 2.9489927 2.9726532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.14286 236 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608900 -3.1603542 -3.1590062 -3.1570562 -3.1465133 -3.1457737 -3.1437949 -3.1415888 -3.1412814 -3.1408849 -3.1406473 -3.1400021 -0.1229547 0.0711876 0.1874263 0.2758258 0.3463076 0.3997931 0.4265605 0.4695408 0.4991991 0.5238016 0.5594040 0.5660743 0.5709184 0.5792665 0.5870861 0.5965834 0.6110717 0.6233540 0.6447421 0.6820144 0.7004439 0.7106685 0.7236819 0.7383576 0.7524969 0.7747997 0.8447367 0.8982669 0.9319740 0.9617411 0.9802625 1.0238729 1.0777594 1.0949801 1.1470569 1.1917274 1.2292232 1.2782646 1.3158953 1.3629095 1.4552323 1.4740825 1.5418240 1.5679790 1.6046397 1.6727477 1.7235199 1.7813292 1.8326593 1.8599639 1.9174923 1.9432607 1.9969021 2.0526108 2.0734886 2.1465439 2.1893791 2.2125895 2.2627247 2.2868756 2.3052965 2.3695658 2.3841658 2.4578889 2.4957943 2.5358607 2.5501165 2.5868700 2.6301862 2.6563052 2.6748408 2.7210719 2.7584061 2.7773306 2.7976117 2.8306611 2.8917197 2.9045821 2.9609858 2.9864076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1796.875 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.28571 0.19048 237 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608759 -3.1603005 -3.1589928 -3.1571566 -3.1465345 -3.1457369 -3.1438511 -3.1417400 -3.1412658 -3.1407809 -3.1406346 -3.1399413 -0.1147939 0.0746731 0.1709820 0.2725235 0.3391345 0.4030650 0.4224003 0.4721274 0.5012035 0.5251366 0.5537288 0.5675882 0.5710353 0.5818474 0.5884393 0.6004720 0.6127780 0.6263695 0.6455257 0.6823110 0.6975909 0.7065080 0.7214294 0.7374006 0.7491641 0.7755223 0.8460662 0.8991240 0.9311377 0.9705135 0.9858513 1.0249617 1.0578189 1.0904066 1.1569584 1.1853799 1.2173450 1.3050937 1.3494427 1.3713320 1.4570451 1.4939027 1.5566672 1.5698964 1.6233653 1.6596703 1.6995846 1.7539020 1.8257681 1.8433637 1.9248861 1.9493676 1.9871845 2.0498180 2.0590485 2.1198885 2.1715068 2.2145563 2.2637899 2.2727535 2.2939056 2.3611882 2.3923567 2.4521580 2.4912532 2.5413194 2.5532738 2.5933184 2.6241275 2.6566416 2.6668860 2.7041340 2.7520445 2.7945015 2.8172330 2.8329759 2.8824721 2.9236575 2.9685486 2.9826843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.23810 238 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608485 -3.1602613 -3.1589572 -3.1572799 -3.1465393 -3.1457296 -3.1438725 -3.1419393 -3.1412196 -3.1407076 -3.1405838 -3.1398904 -0.1043865 0.0765731 0.1546233 0.2674395 0.3323491 0.4070410 0.4199086 0.4754311 0.5014331 0.5265803 0.5456316 0.5658940 0.5731547 0.5844727 0.5914995 0.6037056 0.6153592 0.6293462 0.6466212 0.6820173 0.6934924 0.7021032 0.7198587 0.7352506 0.7469702 0.7759996 0.8457027 0.9008628 0.9345852 0.9731278 0.9910487 1.0237100 1.0470396 1.0998043 1.1527681 1.1688150 1.2294962 1.3312553 1.3718709 1.3980933 1.4403247 1.5222252 1.5592681 1.5832834 1.6410458 1.6475492 1.6735431 1.7199625 1.8103082 1.8539582 1.9271243 1.9503269 1.9773831 2.0261450 2.0652977 2.0956007 2.1554121 2.2122914 2.2414420 2.2715772 2.2842554 2.3432581 2.3868910 2.4573857 2.4823073 2.5367747 2.5558216 2.5822785 2.6370315 2.6581059 2.6752946 2.6939619 2.7511044 2.8089793 2.8257358 2.8423178 2.8752317 2.9342369 2.9675926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4845.716 Mflops Seclr4(Backtransform (CPU)) : 0.020 1783.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.28571 239 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608055 -3.1602450 -3.1588893 -3.1574218 -3.1465257 -3.1457608 -3.1438424 -3.1421589 -3.1411597 -3.1407075 -3.1404613 -3.1398520 -0.0918020 0.0730577 0.1436716 0.2580373 0.3298681 0.4055488 0.4240779 0.4790648 0.5007269 0.5257479 0.5385487 0.5622697 0.5754844 0.5862356 0.5958541 0.6054850 0.6187729 0.6315267 0.6485586 0.6799128 0.6897932 0.6978937 0.7189899 0.7318965 0.7470630 0.7764081 0.8432825 0.8994919 0.9411611 0.9726654 0.9959461 1.0182323 1.0499244 1.1145795 1.1469574 1.1534083 1.2508264 1.3533051 1.3865204 1.4194881 1.4358448 1.5378034 1.5576762 1.5944471 1.6222783 1.6491514 1.6666832 1.7092855 1.8008166 1.8660858 1.9062909 1.9517019 1.9702054 2.0187774 2.0474096 2.0867236 2.1463319 2.2017712 2.2248522 2.2645021 2.2792126 2.3205892 2.3726286 2.4542129 2.4733196 2.5233659 2.5570891 2.5773344 2.6464396 2.6574064 2.6847581 2.7047747 2.7606772 2.8037779 2.8292612 2.8607523 2.8825645 2.9387974 2.9730016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.33333 240 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607509 -3.1602586 -3.1587894 -3.1575848 -3.1464908 -3.1458332 -3.1437636 -3.1423856 -3.1411001 -3.1407322 -3.1403267 -3.1398352 -0.0771332 0.0608749 0.1424417 0.2441118 0.3327305 0.3991652 0.4334311 0.4828157 0.4994556 0.5192610 0.5361302 0.5574776 0.5780235 0.5882658 0.5986268 0.6071609 0.6213129 0.6329765 0.6513349 0.6753667 0.6879853 0.6941924 0.7186608 0.7283264 0.7491502 0.7763274 0.8410345 0.8936579 0.9449497 0.9688613 1.0046298 1.0162178 1.0634470 1.1102189 1.1335942 1.1748635 1.2718739 1.3611328 1.3835770 1.4260896 1.4629929 1.5314562 1.5522301 1.5943777 1.6080777 1.6427547 1.6859185 1.7199635 1.8017496 1.8631665 1.8800474 1.9512137 1.9604671 2.0125412 2.0337415 2.0832263 2.1422477 2.1777316 2.2294253 2.2495398 2.2750792 2.3001697 2.3557095 2.4387635 2.4654881 2.5058500 2.5573686 2.5846309 2.6374175 2.6645114 2.6996452 2.7146367 2.7618334 2.8105623 2.8377199 2.8793196 2.8969893 2.9357101 2.9782150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.38095 241 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606831 -3.1603019 -3.1586557 -3.1577598 -3.1464350 -3.1459301 -3.1436350 -3.1426173 -3.1410383 -3.1407683 -3.1402006 -3.1398402 -0.0605044 0.0422011 0.1494508 0.2274612 0.3395678 0.3906867 0.4446361 0.4865609 0.4969632 0.5104357 0.5361824 0.5520452 0.5810575 0.5910634 0.5984930 0.6091937 0.6223845 0.6340151 0.6543488 0.6701948 0.6872951 0.6913270 0.7186982 0.7252315 0.7527746 0.7751032 0.8411462 0.8842854 0.9460850 0.9632180 1.0124404 1.0195961 1.0816160 1.0980169 1.1288346 1.2106006 1.2896995 1.3357446 1.3851798 1.4407516 1.4764268 1.5250983 1.5407573 1.5718863 1.6246502 1.6555424 1.6957646 1.7417532 1.8013428 1.8401543 1.8702976 1.9446652 1.9502365 1.9980835 2.0374643 2.0854858 2.1282264 2.1682964 2.2224159 2.2390845 2.2739967 2.2903827 2.3356048 2.4201446 2.4602550 2.4930554 2.5554851 2.5840350 2.6347108 2.6705257 2.7090063 2.7275590 2.7562156 2.8094410 2.8667670 2.8945974 2.9137649 2.9308013 2.9727808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.28571 0.42857 242 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606056 -3.1603645 -3.1584960 -3.1579447 -3.1463586 -3.1460419 -3.1434693 -3.1428439 -3.1409769 -3.1408120 -3.1400876 -3.1398679 -0.0420836 0.0208661 0.1612847 0.2098307 0.3488080 0.3808700 0.4566250 0.4888694 0.4924378 0.5035051 0.5370315 0.5467246 0.5845898 0.5934896 0.5978176 0.6088153 0.6242578 0.6337109 0.6571348 0.6658681 0.6871067 0.6893835 0.7190645 0.7228041 0.7574932 0.7722511 0.8447559 0.8730464 0.9472346 0.9576105 1.0184285 1.0241487 1.0854763 1.0875753 1.1511601 1.2432112 1.2914901 1.3130071 1.3844415 1.4341029 1.4841800 1.5105168 1.5474207 1.5708828 1.6360743 1.6642653 1.7091804 1.7605720 1.7862792 1.8293622 1.8642520 1.9214832 1.9523762 1.9984120 2.0347013 2.0856557 2.1186637 2.1727667 2.1965154 2.2331889 2.2754483 2.2952008 2.3222735 2.3927067 2.4672628 2.4868336 2.5484476 2.5707878 2.6421725 2.6750543 2.7121232 2.7410162 2.7597155 2.8015348 2.8787720 2.9100954 2.9316815 2.9355306 2.9668071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.28571 0.47619 243 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605224 -3.1604384 -3.1583180 -3.1581324 -3.1462630 -3.1461552 -3.1432748 -3.1430627 -3.1409166 -3.1408611 -3.1399917 -3.1399188 -0.0221068 -0.0009294 0.1759495 0.1923872 0.3593082 0.3702242 0.4687431 0.4802793 0.4950443 0.4989842 0.5389448 0.5422162 0.5883149 0.5917431 0.6010303 0.6054678 0.6277843 0.6314078 0.6597902 0.6625735 0.6873874 0.6881566 0.7198203 0.7210291 0.7627685 0.7679368 0.8518967 0.8617369 0.9494480 0.9529219 1.0235073 1.0258535 1.0813273 1.0819703 1.1910205 1.2326178 1.2943061 1.3105808 1.3888973 1.4092880 1.4915812 1.5021936 1.5595421 1.5729485 1.6460314 1.6607372 1.7277005 1.7527995 1.7902520 1.8175988 1.8703717 1.8955093 1.9680859 1.9879520 2.0448192 2.0654563 2.1351591 2.1596938 2.1962516 2.2158441 2.2825680 2.2915068 2.3348687 2.3622460 2.4781262 2.4841062 2.5448563 2.5536822 2.6550351 2.6682646 2.7240551 2.7377969 2.7749138 2.7902172 2.8853971 2.8970261 2.9455164 2.9507584 2.9846987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.33333 0.14286 244 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608720 -3.1604227 -3.1587946 -3.1572367 -3.1465276 -3.1459189 -3.1435522 -3.1417967 -3.1412314 -3.1407907 -3.1406502 -3.1400222 -0.1078485 0.0460759 0.1965393 0.2755210 0.3409022 0.3956323 0.4303998 0.4705045 0.4970444 0.5219158 0.5606834 0.5657881 0.5710024 0.5809776 0.5908623 0.5959702 0.6112142 0.6281165 0.6436672 0.6745814 0.6998145 0.7075622 0.7243739 0.7377796 0.7492804 0.7695415 0.8528871 0.8968162 0.9272522 0.9513430 0.9944313 1.0333832 1.0644117 1.0983215 1.1591925 1.1991194 1.2296366 1.2945384 1.3083872 1.3787443 1.4472962 1.4814024 1.5263803 1.5761603 1.6356909 1.6772705 1.7346297 1.7781475 1.8327478 1.8608678 1.9223017 1.9386647 1.9829740 2.0492118 2.0593606 2.1273476 2.1678204 2.1862467 2.2568578 2.2636035 2.2886622 2.3493961 2.3792294 2.4635502 2.4772246 2.5269233 2.5468521 2.5878587 2.6219058 2.6466580 2.6751078 2.7322756 2.7681261 2.7753435 2.8131602 2.8411298 2.9005506 2.9106892 2.9551952 2.9931279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4650.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 3593.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.33333 0.19048 245 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608441 -3.1603586 -3.1588069 -3.1573302 -3.1465304 -3.1458686 -3.1436488 -3.1419658 -3.1411984 -3.1407450 -3.1405684 -3.1399503 -0.0997939 0.0513265 0.1791733 0.2686032 0.3351317 0.3991440 0.4265430 0.4738485 0.4981095 0.5227688 0.5556766 0.5666234 0.5708889 0.5842441 0.5918372 0.6006105 0.6135202 0.6299699 0.6450918 0.6753309 0.6970073 0.7033138 0.7217714 0.7359064 0.7470940 0.7709380 0.8538492 0.8978010 0.9288170 0.9637589 0.9952042 1.0336283 1.0474596 1.0901118 1.1618146 1.1931424 1.2312077 1.3203833 1.3423330 1.3894906 1.4546674 1.4936359 1.5418787 1.5778789 1.6369557 1.6763008 1.7048266 1.7447990 1.8313664 1.8485075 1.9280636 1.9373759 1.9765818 2.0376778 2.0625764 2.1025056 2.1516898 2.1901291 2.2433330 2.2552946 2.2790810 2.3397845 2.3848377 2.4546987 2.4795754 2.5386885 2.5492885 2.5911283 2.6114875 2.6551502 2.6708851 2.7234419 2.7539061 2.7913657 2.8280664 2.8535339 2.8913841 2.9302719 2.9714531 2.9850963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.33333 0.23810 246 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608046 -3.1603012 -3.1588086 -3.1574492 -3.1465197 -3.1458368 -3.1437243 -3.1421706 -3.1411524 -3.1407299 -3.1404544 -3.1398880 -0.0895305 0.0569144 0.1599734 0.2583549 0.3320105 0.4042582 0.4228446 0.4770834 0.4984710 0.5239164 0.5472352 0.5642397 0.5728763 0.5873851 0.5945188 0.6051559 0.6166028 0.6314305 0.6473712 0.6757840 0.6928915 0.6986031 0.7196359 0.7322451 0.7469849 0.7726143 0.8510330 0.8985643 0.9354534 0.9690834 0.9959861 1.0259009 1.0517982 1.0924077 1.1449552 1.1889486 1.2472489 1.3445537 1.3804012 1.4019163 1.4505945 1.5055915 1.5611572 1.5880921 1.6284579 1.6575067 1.6834852 1.7238433 1.8122258 1.8616308 1.9210731 1.9359883 1.9756454 2.0185427 2.0598440 2.0843750 2.1412107 2.1849537 2.2260936 2.2525228 2.2696844 2.3263273 2.3743424 2.4505789 2.4839923 2.5338514 2.5520772 2.5795151 2.6190281 2.6598689 2.6875132 2.7135294 2.7553787 2.8118073 2.8344190 2.8602773 2.8827652 2.9377387 2.9737475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.33333 0.28571 247 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607502 -3.1602595 -3.1587880 -3.1575849 -3.1464908 -3.1458317 -3.1437618 -3.1423866 -3.1410995 -3.1407322 -3.1403260 -3.1398373 -0.0771347 0.0608709 0.1423969 0.2440299 0.3332698 0.4074918 0.4221310 0.4801536 0.4982296 0.5247032 0.5378013 0.5596101 0.5754791 0.5894363 0.5983675 0.6085395 0.6205190 0.6326271 0.6504119 0.6753741 0.6881914 0.6939634 0.7180644 0.7279333 0.7488492 0.7746117 0.8455277 0.8949025 0.9454081 0.9697214 0.9957686 1.0204192 1.0649731 1.1058130 1.1318668 1.1764610 1.2720238 1.3651312 1.4025115 1.4254491 1.4415071 1.5187324 1.5725179 1.5911345 1.6159688 1.6420724 1.6616567 1.7241086 1.8063919 1.8699796 1.8954638 1.9380261 1.9709805 2.0124267 2.0395395 2.0715969 2.1364792 2.1727936 2.2197070 2.2468364 2.2647482 2.3105317 2.3571119 2.4493985 2.4710583 2.5264924 2.5524429 2.5745582 2.6241190 2.6643525 2.7014692 2.7194718 2.7683570 2.8151209 2.8379650 2.8698663 2.8899498 2.9404455 2.9766287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.33333 0.33333 248 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606837 -3.1602433 -3.1587368 -3.1577357 -3.1464436 -3.1458609 -3.1437484 -3.1426081 -3.1410446 -3.1407468 -3.1401993 -3.1398039 -0.0627125 0.0591349 0.1315880 0.2267230 0.3384549 0.4037697 0.4288904 0.4829336 0.4974099 0.5217825 0.5313672 0.5536924 0.5784633 0.5915824 0.6006707 0.6113937 0.6238278 0.6344312 0.6535279 0.6732205 0.6845013 0.6898135 0.7169918 0.7240187 0.7522095 0.7765422 0.8401036 0.8869479 0.9498255 0.9675694 1.0000579 1.0231802 1.0784256 1.1062526 1.1443457 1.1679838 1.2957953 1.3740357 1.3939572 1.4435278 1.4615681 1.5324245 1.5527619 1.5855417 1.5996663 1.6507302 1.6670405 1.7255816 1.8128978 1.8540627 1.8774789 1.9395219 1.9593311 1.9963512 2.0423912 2.0562035 2.1219961 2.1655155 2.2238629 2.2368364 2.2633337 2.2944438 2.3445245 2.4371417 2.4563809 2.5092728 2.5519176 2.5884580 2.6239400 2.6685664 2.7035577 2.7331241 2.7705143 2.8167300 2.8523616 2.8846475 2.9072889 2.9401886 2.9744831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1823.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.33333 0.38095 249 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606088 -3.1602591 -3.1586534 -3.1578982 -3.1463785 -3.1459234 -3.1436843 -3.1428281 -3.1409901 -3.1407715 -3.1400860 -3.1397943 -0.0464105 0.0482988 0.1316652 0.2079964 0.3463674 0.3962695 0.4394838 0.4849839 0.4956568 0.5134716 0.5307503 0.5473500 0.5819281 0.5941833 0.6007990 0.6132218 0.6261896 0.6369221 0.6559666 0.6693730 0.6827593 0.6865661 0.7163197 0.7209007 0.7567589 0.7774544 0.8370653 0.8761560 0.9499411 0.9629961 1.0064382 1.0303581 1.0833917 1.1131962 1.1438984 1.1938580 1.3135748 1.3490530 1.3948629 1.4477562 1.4886353 1.5269248 1.5433880 1.5753511 1.6060301 1.6522008 1.6835894 1.7439504 1.8047459 1.8288328 1.8714179 1.9317476 1.9513526 1.9806520 2.0319575 2.0708914 2.0983085 2.1660378 2.2165402 2.2309521 2.2656116 2.2871786 2.3316531 2.4177168 2.4498640 2.4946378 2.5532144 2.5962572 2.6215760 2.6711238 2.7101875 2.7419909 2.7638588 2.8167141 2.8720738 2.9042533 2.9234332 2.9379327 2.9721647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4620.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.33333 0.42857 250 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605260 -3.1602996 -3.1585358 -3.1580674 -3.1462971 -3.1460074 -3.1435726 -3.1430376 -3.1409369 -3.1408022 -3.1399842 -3.1398067 -0.0284382 0.0308884 0.1405437 0.1890847 0.3559548 0.3871040 0.4514425 0.4834717 0.4943014 0.5058549 0.5317855 0.5415828 0.5857944 0.5955622 0.6012325 0.6122691 0.6294455 0.6382700 0.6576657 0.6654306 0.6823170 0.6844819 0.7160725 0.7186268 0.7621343 0.7763049 0.8381173 0.8642517 0.9499932 0.9580722 1.0132608 1.0326211 1.0842810 1.1141302 1.1614153 1.2293133 1.3050557 1.3297071 1.3960706 1.4351500 1.5002022 1.5150263 1.5578217 1.5811803 1.6192162 1.6432928 1.6995251 1.7703048 1.7776247 1.8214068 1.8640519 1.9059034 1.9497621 1.9828061 2.0198298 2.0697312 2.1015161 2.1722636 2.1930422 2.2215388 2.2718714 2.2922052 2.3215341 2.3927213 2.4566291 2.4867535 2.5510733 2.5863982 2.6288502 2.6672621 2.7226021 2.7462524 2.7697400 2.8089162 2.8756507 2.9087932 2.9390191 2.9582420 2.9706334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09524 0.33333 0.47619 251 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604424 -3.1603633 -3.1583923 -3.1582335 -3.1462030 -3.1461036 -3.1434206 -3.1432380 -3.1408854 -3.1408409 -3.1399014 -3.1398430 -0.0091179 0.0110059 0.1543512 0.1709167 0.3663840 0.3769676 0.4637204 0.4751926 0.4964538 0.5004612 0.5338021 0.5370188 0.5897774 0.5933838 0.6046938 0.6089297 0.6335079 0.6369669 0.6595493 0.6621535 0.6825679 0.6832808 0.7163074 0.7171287 0.7677590 0.7728322 0.8437052 0.8528961 0.9512924 0.9540239 1.0207483 1.0280867 1.0913678 1.1025448 1.1995733 1.2357936 1.2948927 1.3177691 1.4009186 1.4152731 1.5049071 1.5101980 1.5751502 1.5882920 1.6258778 1.6389042 1.7134182 1.7398123 1.8041460 1.8300857 1.8495849 1.8760410 1.9595549 1.9752425 2.0274509 2.0471534 2.1303863 2.1608108 2.1882847 2.2056605 2.2785675 2.2871812 2.3364220 2.3640306 2.4698752 2.4805859 2.5532067 2.5674276 2.6428327 2.6570539 2.7365158 2.7462743 2.7817723 2.7958619 2.8812365 2.8929900 2.9565398 2.9643611 2.9932673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 1814.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.38095 0.14286 252 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608362 -3.1604984 -3.1585695 -3.1574334 -3.1465131 -3.1460612 -3.1432966 -3.1420252 -3.1411662 -3.1408166 -3.1405435 -3.1400616 -0.0906624 0.0207178 0.2073977 0.2695881 0.3417013 0.3888484 0.4353643 0.4685144 0.4978947 0.5208471 0.5606471 0.5658924 0.5717743 0.5825163 0.5925999 0.5949447 0.6109861 0.6296210 0.6449417 0.6683006 0.6995844 0.7050013 0.7257304 0.7366623 0.7475440 0.7642645 0.8619255 0.8960092 0.9212633 0.9377023 1.0041183 1.0428121 1.0668294 1.1070659 1.1606368 1.2019695 1.2308539 1.3085351 1.3162341 1.3698201 1.4345208 1.4913254 1.5201128 1.5808771 1.6614689 1.6945674 1.7309676 1.7719276 1.8329455 1.8793741 1.9095841 1.9509876 1.9756596 2.0352505 2.0559903 2.1120503 2.1430689 2.1630307 2.2348092 2.2541623 2.2861770 2.3286341 2.3772949 2.4468473 2.4708108 2.5207470 2.5484875 2.5849754 2.6085286 2.6324319 2.6745151 2.7230648 2.7829055 2.7991108 2.8260068 2.8647485 2.9137937 2.9206682 2.9541626 2.9876434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.38095 0.19048 253 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607979 -3.1604315 -3.1586030 -3.1575218 -3.1465004 -3.1460074 -3.1434230 -3.1422037 -3.1411275 -3.1407903 -3.1404400 -3.1399813 -0.0827414 0.0269527 0.1899709 0.2590312 0.3379927 0.3910616 0.4332493 0.4722624 0.4978391 0.5207479 0.5572759 0.5651741 0.5719663 0.5857461 0.5935158 0.6007757 0.6138285 0.6302198 0.6471868 0.6691465 0.6965654 0.7007815 0.7226881 0.7334907 0.7471966 0.7661161 0.8627634 0.8965227 0.9252846 0.9517925 1.0006629 1.0286470 1.0645801 1.0986802 1.1471990 1.2145692 1.2446522 1.3257058 1.3438026 1.3905418 1.4430160 1.5032621 1.5228527 1.5828977 1.6573910 1.6960702 1.7061504 1.7378100 1.8285819 1.8751368 1.9120618 1.9360176 1.9714358 2.0237686 2.0627970 2.0966032 2.1323542 2.1606967 2.2236518 2.2440491 2.2747692 2.3209192 2.3783014 2.4350524 2.4803619 2.5296923 2.5530516 2.5821434 2.6027716 2.6503014 2.6798143 2.7280795 2.7578673 2.8001745 2.8326615 2.8788584 2.9130666 2.9443744 2.9663913 2.9860780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.09524 0.38095 0.23810 254 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607472 -3.1603635 -3.1586337 -3.1576335 -3.1464754 -3.1459606 -3.1435425 -3.1424067 -3.1410841 -3.1407737 -3.1403226 -3.1399061 -0.0726603 0.0343964 0.1698576 0.2447585 0.3376612 0.3951661 0.4307522 0.4749389 0.4981540 0.5210965 0.5493867 0.5620694 0.5738391 0.5882906 0.5968756 0.6066870 0.6173933 0.6311381 0.6499587 0.6698602 0.6923209 0.6958997 0.7198734 0.7289784 0.7487330 0.7686037 0.8578166 0.8950131 0.9352156 0.9603224 0.9989007 1.0237450 1.0671502 1.0979444 1.1288869 1.2187764 1.2643737 1.3423188 1.3777178 1.4125250 1.4464893 1.4992062 1.5493157 1.5835074 1.6403593 1.6699662 1.6970572 1.7231056 1.8215656 1.8746763 1.9076827 1.9215983 1.9752047 2.0091994 2.0532447 2.0815247 2.1247556 2.1567905 2.2168916 2.2374139 2.2634474 2.3119967 2.3639294 2.4266326 2.4934045 2.5236634 2.5520620 2.5782373 2.6089716 2.6651387 2.6928233 2.7306956 2.7560383 2.8093956 2.8308146 2.8743974 2.9163716 2.9463727 2.9771943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2850.946 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 0.09524 0.38095 0.28571 255 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606823 -3.1603029 -3.1586541 -3.1577603 -3.1464347 -3.1459289 -3.1436332 -3.1426178 -3.1410368 -3.1407676 -3.1402020 -3.1398425 -0.0605083 0.0421904 0.1493675 0.2273003 0.3409898 0.3999124 0.4287208 0.4767356 0.4984357 0.5217687 0.5397277 0.5564643 0.5765560 0.5899902 0.6011785 0.6113413 0.6219101 0.6328370 0.6528673 0.6701636 0.6871874 0.6908941 0.7175269 0.7243951 0.7517522 0.7717329 0.8498631 0.8886508 0.9467232 0.9627767 0.9989119 1.0243129 1.0779046 1.1053558 1.1184746 1.2089651 1.2914325 1.3586961 1.4016106 1.4332034 1.4488293 1.5005439 1.5622535 1.5974150 1.6104711 1.6473503 1.6829983 1.7275137 1.8193982 1.8653324 1.8920197 1.9194192 1.9742467 2.0029776 2.0337008 2.0623775 2.1137850 2.1544255 2.2162570 2.2368088 2.2556874 2.3019168 2.3431211 2.4266477 2.4832220 2.5191254 2.5599699 2.5752308 2.6059662 2.6681492 2.7076678 2.7372835 2.7725851 2.8105685 2.8388691 2.8701421 2.9235704 2.9443195 2.9829006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4227.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4411.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2878.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 1215.423 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.38095 0.33333 256 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606081 -3.1602592 -3.1586527 -3.1578999 -3.1463785 -3.1459222 -3.1436836 -3.1428289 -3.1409903 -3.1407709 -3.1400870 -3.1397955 -0.0464131 0.0482921 0.1316337 0.2079290 0.3472508 0.4022375 0.4297734 0.4777296 0.4983234 0.5216025 0.5304338 0.5495837 0.5797114 0.5917738 0.6041946 0.6146125 0.6264933 0.6358483 0.6552405 0.6696982 0.6821304 0.6862446 0.7157055 0.7204454 0.7559873 0.7752261 0.8417469 0.8788094 0.9510452 0.9628899 1.0015738 1.0306075 1.0795428 1.1230066 1.1303860 1.1956893 1.3158470 1.3710501 1.3942529 1.4420903 1.4683876 1.5161650 1.5540013 1.5809965 1.6161149 1.6402133 1.6818314 1.7329187 1.8200288 1.8373059 1.8800397 1.9245823 1.9596361 1.9925460 2.0295803 2.0453024 2.0942150 2.1574712 2.2072980 2.2434930 2.2549228 2.2919367 2.3313617 2.4233462 2.4656172 2.5082860 2.5538208 2.5881853 2.6094819 2.6680105 2.7094305 2.7393552 2.7803020 2.8190339 2.8537210 2.8827585 2.9292544 2.9475793 2.9828750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4785.516 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4187.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2912.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 1207.755 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.38095 0.38095 257 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605268 -3.1602409 -3.1586197 -3.1580445 -3.1463075 -3.1459445 -3.1436833 -3.1430295 -3.1409441 -3.1407817 -3.1399829 -3.1397677 -0.0305620 0.0484454 0.1216444 0.1878997 0.3555219 0.3994976 0.4361182 0.4775061 0.4975842 0.5162624 0.5269135 0.5426498 0.5832528 0.5935943 0.6057188 0.6162949 0.6305942 0.6398963 0.6563764 0.6678241 0.6787156 0.6824840 0.7143923 0.7174091 0.7612073 0.7782930 0.8355417 0.8670991 0.9511358 0.9610100 1.0037310 1.0352827 1.0844741 1.1392512 1.1589342 1.1899508 1.3305408 1.3575872 1.3902023 1.4308452 1.4947593 1.5343969 1.5496073 1.5698970 1.6096703 1.6617430 1.6782486 1.7542464 1.7932978 1.8234234 1.8670519 1.9258951 1.9467732 1.9740156 2.0117176 2.0584549 2.0769083 2.1606291 2.1973156 2.2358064 2.2634253 2.2884296 2.3294783 2.4151921 2.4493539 2.4959077 2.5489697 2.5997757 2.6124918 2.6626672 2.7155152 2.7360236 2.7801269 2.8231866 2.8724545 2.8963356 2.9349903 2.9591408 2.9875936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2899.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 1203.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.38095 0.42857 258 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604438 -3.1602554 -3.1585525 -3.1581913 -3.1462279 -3.1459930 -3.1436315 -3.1432210 -3.1409003 -3.1408007 -3.1398953 -3.1397653 -0.0132487 0.0391384 0.1233685 0.1682455 0.3649649 0.3929613 0.4459896 0.4744817 0.4970457 0.5086049 0.5276326 0.5367636 0.5869797 0.5944216 0.6071641 0.6156418 0.6349401 0.6431510 0.6563961 0.6644839 0.6776463 0.6800283 0.7136077 0.7152757 0.7670368 0.7794051 0.8333061 0.8550508 0.9512155 0.9578285 1.0074425 1.0297955 1.1000850 1.1459762 1.1776850 1.2154344 1.3149736 1.3367061 1.3969937 1.4154028 1.5058554 1.5280142 1.5750855 1.5783485 1.6191060 1.6468902 1.6957991 1.7574374 1.7878403 1.8110291 1.8599010 1.8994435 1.9439296 1.9657954 2.0000842 2.0461743 2.0951523 2.1609415 2.1888659 2.2241391 2.2665632 2.2887695 2.3354153 2.4012333 2.4446534 2.4859829 2.5500184 2.5903275 2.6217604 2.6523235 2.7300554 2.7388738 2.7809244 2.8186799 2.8757300 2.8970623 2.9569683 2.9737302 2.9923298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4717.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4307.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 2935.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 1183.152 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.38095 0.47619 259 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603652 -3.1602999 -3.1584526 -3.1583285 -3.1461434 -3.1460629 -3.1435314 -3.1433920 -3.1408598 -3.1408260 -3.1398283 -3.1397850 0.0050160 0.0232241 0.1342054 0.1499323 0.3748318 0.3844052 0.4570029 0.4672285 0.4985715 0.5025621 0.5295001 0.5324335 0.5905193 0.5932801 0.6097951 0.6130699 0.6394912 0.6429955 0.6575621 0.6607336 0.6778951 0.6786764 0.7134373 0.7139785 0.7728210 0.7774183 0.8364091 0.8442488 0.9523686 0.9546788 1.0134150 1.0212497 1.1172968 1.1333688 1.2109470 1.2359410 1.2930649 1.3137201 1.4022267 1.4073961 1.5103700 1.5183506 1.5941821 1.6014405 1.6280887 1.6322250 1.7046481 1.7253648 1.8165192 1.8243865 1.8438896 1.8666725 1.9436125 1.9552075 2.0093834 2.0272311 2.1221574 2.1464877 2.1950246 2.2100164 2.2712261 2.2800371 2.3541817 2.3784790 2.4567495 2.4734255 2.5573048 2.5732465 2.6314746 2.6421828 2.7408529 2.7449927 2.7887712 2.8045129 2.8801027 2.8882888 2.9761156 2.9813184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2837.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 1217.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.14286 260 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607864 -3.1605777 -3.1583378 -3.1576471 -3.1464705 -3.1461935 -3.1430354 -3.1422675 -3.1410957 -3.1408799 -3.1404180 -3.1401217 -0.0715198 -0.0041505 0.2195815 0.2589949 0.3481447 0.3795557 0.4415320 0.4631172 0.5024848 0.5187827 0.5609492 0.5655276 0.5734892 0.5826672 0.5912976 0.5946529 0.6127847 0.6267274 0.6491209 0.6631251 0.6997710 0.7029606 0.7276074 0.7347029 0.7480529 0.7591490 0.8721249 0.8951055 0.9159331 0.9247649 1.0099218 1.0331948 1.0950110 1.1209861 1.1532695 1.2072757 1.2252151 1.3052354 1.3348275 1.3600049 1.4214592 1.4918873 1.5232879 1.5929381 1.6729398 1.7047984 1.7340231 1.7618011 1.8375686 1.8918564 1.9088044 1.9630861 1.9737085 2.0171777 2.0543142 2.1024730 2.1202110 2.1403963 2.2274788 2.2432315 2.2901673 2.3106572 2.3771937 2.4204261 2.4766087 2.5116214 2.5562203 2.5809527 2.5988568 2.6166220 2.6741517 2.7056576 2.8008788 2.8251068 2.8353432 2.8842088 2.9184273 2.9446067 2.9624506 2.9787411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4831.165 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4411.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2878.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 1228.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.19048 261 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607394 -3.1605132 -3.1583885 -3.1577298 -3.1464469 -3.1461414 -3.1431855 -3.1424508 -3.1410574 -3.1408516 -3.1403148 -3.1400351 -0.0637675 0.0026900 0.2025980 0.2458022 0.3459480 0.3804118 0.4412588 0.4664202 0.5017530 0.5177604 0.5588516 0.5636837 0.5740387 0.5845422 0.5948657 0.6007177 0.6152757 0.6273208 0.6511918 0.6640330 0.6964232 0.6988571 0.7240738 0.7307170 0.7491415 0.7612470 0.8725699 0.8944260 0.9228670 0.9395612 1.0034577 1.0195699 1.0838302 1.1169531 1.1391385 1.2245734 1.2499852 1.3259955 1.3480465 1.3840385 1.4410083 1.4828680 1.5315587 1.5917680 1.6781287 1.6829669 1.7220503 1.7408652 1.8278029 1.8881505 1.9062500 1.9380762 1.9723913 2.0112256 2.0575913 2.0938025 2.1127933 2.1333140 2.2196139 2.2370157 2.2740826 2.3063426 2.3741787 2.4092765 2.4868539 2.5180968 2.5577739 2.5739785 2.6030769 2.6395715 2.6861580 2.7162613 2.7737856 2.8224290 2.8285028 2.8871116 2.9459658 2.9561711 2.9677161 2.9862465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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) : 0.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4717.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4503.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2871.573 Mflops Seclr4(Backtransform (CPU)) : 0.030 1196.298 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.23810 262 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606768 -3.1604377 -3.1584421 -3.1578294 -3.1464076 -3.1460873 -3.1433328 -3.1426437 -3.1410147 -3.1408268 -3.1401996 -3.1399473 -0.0539206 0.0111619 0.1825262 0.2290006 0.3471255 0.3836561 0.4400687 0.4682519 0.5018232 0.5174128 0.5518243 0.5595886 0.5759923 0.5862702 0.5999355 0.6073509 0.6187609 0.6289428 0.6534810 0.6648902 0.6919694 0.6939751 0.7206083 0.7260538 0.7516827 0.7642243 0.8658234 0.8897680 0.9358162 0.9512875 1.0018538 1.0185730 1.0743731 1.1040330 1.1385431 1.2325192 1.2788616 1.3416296 1.3642070 1.4127578 1.4530282 1.4780881 1.5507409 1.5858501 1.6438826 1.6845240 1.7112828 1.7242156 1.8258080 1.8809572 1.8959680 1.9179581 1.9786361 2.0029768 2.0471647 2.0785733 2.1048216 2.1293261 2.2131101 2.2354542 2.2632438 2.3022982 2.3579644 2.3983852 2.5005386 2.5142745 2.5515449 2.5722024 2.6171001 2.6614154 2.7012967 2.7275646 2.7652955 2.8113214 2.8263147 2.8754575 2.9451614 2.9660258 2.9799399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4187.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4369.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2912.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 1207.755 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.28571 263 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606051 -3.1603657 -3.1584948 -3.1579445 -3.1463582 -3.1460404 -3.1434673 -3.1428459 -3.1409747 -3.1408114 -3.1400887 -3.1398712 -0.0420906 0.0208521 0.1611635 0.2096372 0.3514082 0.3885550 0.4383736 0.4689088 0.5021368 0.5175358 0.5427455 0.5530191 0.5786919 0.5879596 0.6049361 0.6127466 0.6235012 0.6319239 0.6555296 0.6655146 0.6866079 0.6887161 0.7175107 0.7215532 0.7554119 0.7680224 0.8561577 0.8809881 0.9472033 0.9561367 1.0053501 1.0249037 1.0755397 1.0945391 1.1460471 1.2306049 1.3059968 1.3513103 1.3852279 1.4292978 1.4588092 1.4858459 1.5639274 1.5891304 1.6129833 1.6697043 1.7063380 1.7195006 1.8259714 1.8622738 1.8883592 1.9032868 1.9787865 2.0024227 2.0268981 2.0571447 2.0922547 2.1322431 2.2086307 2.2355118 2.2612084 2.2950081 2.3377454 2.3990440 2.4928570 2.5097231 2.5623233 2.5822693 2.6057267 2.6663516 2.7085781 2.7331345 2.7845866 2.8098919 2.8345351 2.8653598 2.9426033 2.9686285 2.9862974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4785.516 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4369.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2850.946 Mflops Seclr4(Backtransform (CPU)) : 0.030 1207.755 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.33333 264 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605259 -3.1603008 -3.1585346 -3.1580671 -3.1462968 -3.1460060 -3.1435708 -3.1430382 -3.1409357 -3.1408026 -3.1399856 -3.1398095 -0.0284447 0.0308760 0.1404865 0.1889874 0.3580375 0.3936128 0.4373037 0.4686736 0.5021107 0.5173274 0.5335363 0.5453763 0.5817604 0.5898228 0.6086545 0.6163387 0.6290707 0.6363002 0.6567871 0.6658563 0.6809582 0.6836090 0.7149961 0.7177610 0.7601934 0.7725200 0.8460998 0.8698748 0.9512310 0.9579833 1.0076112 1.0311802 1.0785506 1.1122956 1.1576206 1.2230321 1.3240644 1.3635526 1.3875318 1.4250243 1.4752585 1.5017908 1.5630065 1.5841296 1.6202779 1.6536305 1.6955453 1.7333789 1.8163625 1.8364967 1.8803594 1.9007003 1.9618422 2.0038585 2.0056283 2.0431575 2.0782425 2.1394397 2.1996251 2.2346569 2.2651828 2.2889628 2.3296278 2.4020610 2.4790782 2.5015411 2.5692097 2.5871400 2.5996122 2.6597471 2.7120518 2.7263738 2.7992211 2.8263227 2.8474370 2.8720296 2.9445289 2.9683872 2.9911017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2899.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 1203.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.38095 265 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604444 -3.1602564 -3.1585522 -3.1581903 -3.1462278 -3.1459935 -3.1436304 -3.1432202 -3.1408998 -3.1408006 -3.1398970 -3.1397666 -0.0132528 0.0391307 0.1233498 0.1682135 0.3661580 0.3965780 0.4386216 0.4674254 0.5013297 0.5147551 0.5272160 0.5381305 0.5850343 0.5916289 0.6110379 0.6183222 0.6344519 0.6416418 0.6565824 0.6654823 0.6761388 0.6792826 0.7131121 0.7148793 0.7658281 0.7771712 0.8372713 0.8578539 0.9518279 0.9582344 1.0056775 1.0291101 1.0961666 1.1435985 1.1741547 1.2144356 1.3298703 1.3599272 1.3820240 1.4086455 1.4930482 1.5220207 1.5711900 1.5808113 1.6217106 1.6615121 1.6878940 1.7564663 1.7846679 1.8231173 1.8601856 1.9147853 1.9367526 1.9814361 1.9907160 2.0377416 2.0796856 2.1435258 2.1942181 2.2313248 2.2642537 2.2867512 2.3386388 2.4031761 2.4633119 2.4929124 2.5506594 2.5952271 2.6075600 2.6487808 2.7177494 2.7269310 2.7972255 2.8313742 2.8640483 2.8872381 2.9511069 2.9765674 2.9994173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2899.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.700 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.42857 266 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603666 -3.1602413 -3.1585384 -3.1583091 -3.1461578 -3.1460035 -3.1436410 -3.1433839 -3.1408675 -3.1408063 -3.1398266 -3.1397463 0.0030048 0.0412118 0.1146368 0.1484076 0.3749237 0.3955569 0.4435554 0.4643888 0.5002726 0.5090532 0.5257188 0.5324870 0.5882434 0.5927820 0.6128595 0.6185211 0.6395362 0.6470674 0.6546225 0.6631649 0.6737689 0.6763022 0.7119030 0.7129119 0.7718875 0.7806441 0.8315494 0.8462653 0.9523270 0.9570761 1.0051020 1.0210420 1.1223608 1.1654707 1.1985109 1.2158872 1.3167144 1.3322521 1.3830576 1.3952899 1.5050074 1.5425215 1.5768461 1.5949323 1.6271881 1.6527293 1.7033810 1.7499107 1.7819879 1.8062481 1.8524962 1.9051777 1.9251339 1.9618997 1.9789555 2.0223876 2.0978485 2.1412950 2.1970672 2.2266034 2.2621084 2.2828221 2.3566184 2.4052988 2.4443856 2.4814001 2.5466611 2.5801764 2.6205379 2.6406160 2.7285379 2.7372102 2.7910905 2.8256387 2.8704245 2.8930259 2.9660842 2.9896510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2899.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.700 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.42857 0.47619 267 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603009 -3.1602565 -3.1584911 -3.1584123 -3.1460915 -3.1460381 -3.1436016 -3.1435124 -3.1408417 -3.1408199 -3.1397759 -3.1397499 0.0193550 0.0335732 0.1181705 0.1309226 0.3834432 0.3907305 0.4510676 0.4587291 0.5006468 0.5036927 0.5265968 0.5287750 0.5909523 0.5926100 0.6149152 0.6170951 0.6445462 0.6488433 0.6543780 0.6589252 0.6737151 0.6746218 0.7114598 0.7117913 0.7774823 0.7809249 0.8311558 0.8366776 0.9534878 0.9552375 1.0076595 1.0132290 1.1454907 1.1619166 1.2263537 1.2363583 1.2910848 1.3023565 1.3840964 1.3892101 1.5203331 1.5374564 1.5924795 1.6071225 1.6396510 1.6438345 1.7102551 1.7224387 1.7963067 1.8069146 1.8532350 1.8762421 1.9286708 1.9425595 1.9872877 2.0044479 2.1168572 2.1319276 2.2074800 2.2188357 2.2650819 2.2737376 2.3773493 2.3976190 2.4431155 2.4626227 2.5533619 2.5657785 2.6276562 2.6339071 2.7394728 2.7449635 2.7946489 2.8099243 2.8774794 2.8863847 2.9837355 2.9936800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4247.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4432.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2954.668 Mflops Seclr4(Backtransform (CPU)) : 0.030 1232.665 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.14286 268 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607260 -3.1606540 -3.1581046 -3.1578732 -3.1464028 -3.1463097 -3.1427751 -3.1425167 -3.1410248 -3.1409512 -3.1403041 -3.1402038 -0.0505768 -0.0280331 0.2326782 0.2461280 0.3578342 0.3687913 0.4485788 0.4560186 0.5087531 0.5146421 0.5623563 0.5641975 0.5763247 0.5799567 0.5916070 0.5932680 0.6168340 0.6219088 0.6539397 0.6585339 0.7003837 0.7014429 0.7298297 0.7322752 0.7505689 0.7544498 0.8827898 0.8914398 0.9131323 0.9157067 1.0160180 1.0236799 1.1156166 1.1278681 1.1611473 1.1882626 1.2432923 1.2736989 1.3533987 1.3650531 1.4256255 1.4566113 1.5582348 1.5880210 1.6806890 1.6994064 1.7450359 1.7525448 1.8524546 1.8737147 1.9325882 1.9576862 1.9851797 2.0014867 2.0601356 2.0811208 2.1162587 2.1237651 2.2306219 2.2363052 2.2928349 2.2984501 2.3832946 2.3982983 2.4867214 2.4994238 2.5665872 2.5754221 2.5964418 2.6031077 2.6789720 2.6898782 2.8142254 2.8227094 2.8663295 2.8872261 2.9209868 2.9382806 2.9780977 2.9918634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4207.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4390.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2926.794 Mflops Seclr4(Backtransform (CPU)) : 0.030 1211.586 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.19048 269 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606696 -3.1605920 -3.1581672 -3.1579470 -3.1463661 -3.1462631 -3.1429406 -3.1426923 -3.1409864 -3.1409167 -3.1402028 -3.1401087 -0.0430414 -0.0207873 0.2165164 0.2311783 0.3566771 0.3685668 0.4498346 0.4584505 0.5075469 0.5132498 0.5605370 0.5621791 0.5771205 0.5809790 0.5971443 0.5994138 0.6185737 0.6229990 0.6555176 0.6596858 0.6967242 0.6975237 0.7259017 0.7281309 0.7524254 0.7565823 0.8822312 0.8899371 0.9238127 0.9295363 1.0070078 1.0122890 1.0974220 1.1103942 1.1681570 1.2031053 1.2695570 1.2972883 1.3741894 1.3888194 1.4355217 1.4511487 1.5602265 1.5864684 1.6766606 1.6847360 1.7340181 1.7414593 1.8391791 1.8622997 1.9260652 1.9402554 1.9825528 1.9992241 2.0579457 2.0730487 2.1102393 2.1164049 2.2247717 2.2319287 2.2796792 2.2928860 2.3765170 2.3884813 2.4953890 2.5061254 2.5625629 2.5677606 2.6116153 2.6251685 2.6929268 2.7030596 2.7941523 2.8122776 2.8537341 2.8784126 2.9455555 2.9557116 2.9923914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4348.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2899.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.23810 270 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606006 -3.1605190 -3.1582404 -3.1580349 -3.1463182 -3.1462104 -3.1431120 -3.1428790 -3.1409498 -3.1408860 -3.1400965 -3.1400112 -0.0335051 -0.0116804 0.1970447 0.2127643 0.3586830 0.3711720 0.4497863 0.4593953 0.5071947 0.5126641 0.5543826 0.5569916 0.5790872 0.5827569 0.6032921 0.6060763 0.6216206 0.6254353 0.6571435 0.6608190 0.6920497 0.6927007 0.7218443 0.7236569 0.7554534 0.7597373 0.8744186 0.8827142 0.9385243 0.9437529 1.0063401 1.0122231 1.0818621 1.0923540 1.1765853 1.2132769 1.2996731 1.3249562 1.3768594 1.4047025 1.4516030 1.4608972 1.5660214 1.5826645 1.6516248 1.6709468 1.7296243 1.7347510 1.8302366 1.8500596 1.9140000 1.9212453 1.9850265 1.9956417 2.0506799 2.0662074 2.0975614 2.1063466 2.2177688 2.2274384 2.2774159 2.2926650 2.3596898 2.3735850 2.5041961 2.5079441 2.5560597 2.5640119 2.6320831 2.6481930 2.7114925 2.7201842 2.7784347 2.7956916 2.8438455 2.8636859 2.9536389 2.9657346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4717.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4503.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2871.573 Mflops Seclr4(Backtransform (CPU)) : 0.030 1183.152 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.28571 271 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605227 -3.1604410 -3.1583172 -3.1581310 -3.1462626 -3.1461543 -3.1432736 -3.1430636 -3.1409148 -3.1408606 -3.1399943 -3.1399220 -0.0221178 -0.0009427 0.1757913 0.1921994 0.3633815 0.3760363 0.4487768 0.4591762 0.5072283 0.5125569 0.5460538 0.5495009 0.5815958 0.5848549 0.6087782 0.6117375 0.6261987 0.6294637 0.6584710 0.6617342 0.6866168 0.6873087 0.7181359 0.7194727 0.7595407 0.7638514 0.8639303 0.8724802 0.9484658 0.9513300 1.0134028 1.0208385 1.0759277 1.0827515 1.1854185 1.2199205 1.3242453 1.3466153 1.3800238 1.4046027 1.4702612 1.4790987 1.5694636 1.5782355 1.6341573 1.6621937 1.7192752 1.7278549 1.8268158 1.8455435 1.8912246 1.9017008 1.9837745 1.9937869 2.0370003 2.0499833 2.0875999 2.1050671 2.2122521 2.2229566 2.2778644 2.2883678 2.3467157 2.3700519 2.4983120 2.5029111 2.5671457 2.5757895 2.6286812 2.6524479 2.7118437 2.7211513 2.7968248 2.8052309 2.8413276 2.8546571 2.9532017 2.9651899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4717.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4307.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 2935.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 1183.152 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.33333 272 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604426 -3.1603645 -3.1583914 -3.1582329 -3.1462028 -3.1461030 -3.1434193 -3.1432372 -3.1408840 -3.1408401 -3.1399044 -3.1398458 -0.0091283 0.0109929 0.1542707 0.1708192 0.3699448 0.3821523 0.4474221 0.4581985 0.5069585 0.5121749 0.5373086 0.5412530 0.5843368 0.5871241 0.6128587 0.6157432 0.6319088 0.6347706 0.6591118 0.6622768 0.6809123 0.6818361 0.7150489 0.7159630 0.7645697 0.7688116 0.8527194 0.8609013 0.9520748 0.9542729 1.0160359 1.0248962 1.0849212 1.0968274 1.1951993 1.2240438 1.3314874 1.3539715 1.3868161 1.4036426 1.4831232 1.4917730 1.5718267 1.5824226 1.6335770 1.6590688 1.7046318 1.7271466 1.8197371 1.8403743 1.8732503 1.8843418 1.9691023 1.9837350 2.0195949 2.0334986 2.0870863 2.1123151 2.2061506 2.2195304 2.2744765 2.2820137 2.3484974 2.3758862 2.4881956 2.4946070 2.5813457 2.5898958 2.6063137 2.6366380 2.7130332 2.7171559 2.8168863 2.8284848 2.8472345 2.8594243 2.9551257 2.9649018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4717.584 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4307.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 2871.573 Mflops Seclr4(Backtransform (CPU)) : 0.020 1774.728 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.38095 273 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603654 -3.1603001 -3.1584519 -3.1583287 -3.1461430 -3.1460619 -3.1435302 -3.1433914 -3.1408595 -3.1408259 -3.1398307 -3.1397873 0.0050086 0.0232147 0.1341738 0.1498940 0.3774128 0.3881827 0.4464748 0.4566812 0.5057592 0.5104626 0.5302202 0.5339560 0.5871222 0.5893631 0.6155802 0.6182689 0.6377405 0.6406204 0.6586648 0.6621848 0.6757131 0.6769545 0.7127178 0.7133101 0.7703414 0.7743115 0.8420869 0.8492379 0.9531489 0.9553809 1.0114983 1.0198605 1.1111538 1.1273261 1.2068010 1.2265773 1.3255417 1.3432257 1.3860787 1.3948694 1.4959566 1.5064083 1.5868765 1.5959231 1.6305776 1.6536098 1.7053173 1.7358343 1.7977719 1.8195814 1.8646929 1.8878248 1.9455788 1.9631503 2.0011062 2.0184482 2.0960994 2.1191499 2.2050495 2.2193419 2.2686575 2.2771114 2.3609720 2.3844374 2.4773670 2.4865486 2.5628600 2.5810871 2.6131267 2.6294374 2.7192662 2.7227355 2.8136552 2.8286336 2.8649787 2.8775656 2.9636600 2.9737819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4762.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4167.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2837.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.700 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.42857 274 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603012 -3.1602568 -3.1584910 -3.1584112 -3.1460910 -3.1460384 -3.1436012 -3.1435119 -3.1408412 -3.1408199 -3.1397763 -3.1397502 0.0193510 0.0335683 0.1181623 0.1309122 0.3846789 0.3924271 0.4467534 0.4545510 0.5037108 0.5069740 0.5264734 0.5289655 0.5896267 0.5911471 0.6173597 0.6194455 0.6430835 0.6462940 0.6567620 0.6606808 0.6721851 0.6734492 0.7111992 0.7115494 0.7762640 0.7794551 0.8334977 0.8387532 0.9538460 0.9556136 1.0070513 1.0127465 1.1424043 1.1587209 1.2219666 1.2306520 1.3100417 1.3189145 1.3741012 1.3815311 1.5150035 1.5306103 1.5985739 1.6058457 1.6326165 1.6434015 1.7220817 1.7499471 1.7698394 1.7920729 1.8658012 1.8893850 1.9283060 1.9490373 1.9797480 1.9996755 2.1080628 2.1228989 2.2104920 2.2215017 2.2646105 2.2732942 2.3781294 2.3954394 2.4584153 2.4723535 2.5494440 2.5627602 2.6232324 2.6312771 2.7304017 2.7348479 2.8040308 2.8187532 2.8749390 2.8866091 2.9754793 2.9861634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 4327.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2823.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 1186.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.47619 0.47619 275 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602566 -3.1602411 -3.1584978 -3.1584708 -3.1460534 -3.1460344 -3.1436211 -3.1435910 -3.1408272 -3.1408201 -3.1397447 -3.1397350 0.0317053 0.0375643 0.1110276 0.1164013 0.3904412 0.3933240 0.4487065 0.4517104 0.5024107 0.5035661 0.5255507 0.5263742 0.5913819 0.5919296 0.6186309 0.6194430 0.6478598 0.6505149 0.6543648 0.6573123 0.6710676 0.6715990 0.7105048 0.7106246 0.7809829 0.7823237 0.8292251 0.8312664 0.9546084 0.9552889 1.0055119 1.0075282 1.1667143 1.1745323 1.2422782 1.2436838 1.2860895 1.2890645 1.3679471 1.3715660 1.5370511 1.5478994 1.5901836 1.6008072 1.6481907 1.6489152 1.7304712 1.7387350 1.7701255 1.7784083 1.8663942 1.8756821 1.9319331 1.9453924 1.9664230 1.9796546 2.1176286 2.1226714 2.2176759 2.2217084 2.2650109 2.2690407 2.3979001 2.4086884 2.4371862 2.4488016 2.5501561 2.5548185 2.6272687 2.6297941 2.7417575 2.7445543 2.8004130 2.8071334 2.8792320 2.8839892 2.9871484 2.9920609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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) : 0.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4695.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4108.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2797.071 Mflops Seclr4(Backtransform (CPU)) : 0.030 1205.596 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.14286 0.14286 0.14286 276 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1608740 -3.1602317 -3.1594332 -3.1567383 -3.1464027 -3.1454640 -3.1443059 -3.1414466 -3.1412256 -3.1411076 -3.1405401 -3.1400168 -0.1489412 0.1250480 0.1733201 0.2624182 0.3660354 0.4130987 0.4143299 0.4622957 0.5079484 0.5344919 0.5545898 0.5584631 0.5722218 0.5766081 0.5787555 0.5971120 0.6003963 0.6173927 0.6453845 0.7002144 0.7031968 0.7203226 0.7215460 0.7383377 0.7610010 0.7861000 0.8234507 0.8999521 0.9267981 0.9591157 1.0102142 1.0318400 1.0614666 1.1035000 1.1244886 1.1669285 1.2348102 1.2471429 1.3581516 1.3593957 1.3611417 1.4778218 1.4937921 1.5935228 1.6038822 1.6102077 1.7619513 1.7667077 1.7964587 1.9144247 1.9210408 1.9258683 2.0635865 2.0640928 2.0922406 2.2181768 2.2209457 2.2611321 2.2872026 2.3016703 2.3512613 2.4066828 2.4211830 2.4583058 2.4632373 2.5258683 2.5665948 2.5929275 2.6311052 2.6423012 2.6731199 2.7076130 2.7556298 2.7925962 2.8252353 2.8533660 2.8878036 2.8891322 2.9340746 2.9854552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 621 128 allocate hpanel 1.2 MB dimensions 621 128 allocate spanelus 1.2 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 621 4 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) 84 allocate YL 0.6 MB dimensions 15 621 4 allocate phsc 0.0 MB dimensions 621 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 7982.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4730.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 1773.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.19048 277 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608884 -3.1602297 -3.1593259 -3.1568410 -3.1464622 -3.1455051 -3.1442083 -3.1414058 -3.1412716 -3.1410978 -3.1405565 -3.1399832 -0.1406152 0.1143795 0.1706093 0.2627333 0.3611855 0.4092194 0.4144389 0.4649989 0.5073214 0.5329050 0.5547868 0.5620118 0.5726050 0.5768136 0.5796056 0.5997909 0.6046463 0.6187024 0.6463681 0.6969900 0.7002630 0.7166735 0.7205296 0.7384533 0.7579115 0.7844603 0.8287310 0.8972218 0.9259032 0.9595967 1.0076940 1.0317699 1.0712025 1.1001664 1.1127801 1.1727097 1.2413191 1.2693314 1.3333523 1.3517255 1.3935381 1.4930217 1.5261204 1.5748811 1.6160755 1.6424583 1.7239706 1.7681308 1.8149849 1.8901970 1.9013651 1.9262880 2.0361237 2.0579108 2.0763485 2.1913788 2.2138152 2.2634125 2.2788460 2.3071446 2.3431968 2.3972560 2.4244406 2.4474560 2.4804220 2.5272970 2.5562412 2.5895977 2.6274264 2.6513932 2.6623924 2.7044804 2.7440121 2.7834095 2.8030787 2.8491157 2.8928191 2.9058600 2.9556445 2.9908438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 1802.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.23810 278 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608927 -3.1602558 -3.1591850 -3.1569730 -3.1465074 -3.1455993 -3.1440592 -3.1414995 -3.1413184 -3.1409556 -3.1405877 -3.1399657 -0.1299872 0.0965885 0.1730447 0.2650887 0.3508209 0.4056221 0.4189480 0.4677988 0.5051186 0.5294715 0.5551813 0.5650716 0.5728009 0.5776995 0.5817391 0.6000114 0.6107998 0.6209800 0.6464017 0.6902062 0.6991467 0.7125252 0.7203774 0.7383625 0.7540141 0.7808911 0.8353634 0.8966411 0.9281594 0.9649436 0.9958538 1.0296035 1.0737887 1.0928336 1.1243622 1.1785990 1.2514362 1.2910673 1.3115279 1.3460285 1.4282794 1.5043258 1.5493848 1.5711192 1.6137926 1.6730765 1.6954582 1.7681549 1.8255549 1.8691469 1.8910107 1.9319711 2.0063751 2.0455943 2.0719219 2.1580634 2.2052407 2.2395306 2.2780567 2.3085865 2.3270320 2.3822732 2.4047587 2.4577116 2.4979647 2.5267415 2.5493981 2.5752698 2.6257013 2.6535557 2.6690940 2.7022549 2.7429685 2.7682615 2.8008327 2.8421242 2.8999219 2.9157960 2.9753270 2.9915537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10798.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7476.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.130 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.28571 279 MATRIX SIZE 624 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608793 -3.1603047 -3.1590103 -3.1571270 -3.1465309 -3.1457253 -3.1438626 -3.1417022 -3.1412637 -3.1408180 -3.1406170 -3.1399603 -0.1171176 0.0743696 0.1794241 0.2677647 0.3394613 0.4001412 0.4265385 0.4708959 0.5017354 0.5255144 0.5565356 0.5650811 0.5730199 0.5793433 0.5854135 0.5998546 0.6143837 0.6249418 0.6457270 0.6826170 0.6983498 0.7086598 0.7207961 0.7379531 0.7502389 0.7763611 0.8421268 0.8966873 0.9291245 0.9725724 0.9885461 1.0277112 1.0574734 1.1047134 1.1378507 1.1901287 1.2520053 1.2960011 1.3092908 1.3563531 1.4598034 1.4883869 1.5586660 1.5866819 1.6098605 1.6738359 1.7080434 1.7673987 1.8282728 1.8517826 1.9001914 1.9295110 1.9812769 2.0392229 2.0652542 2.1296666 2.1928384 2.2087861 2.2776691 2.2942091 2.3080666 2.3723017 2.3808401 2.4649530 2.4937470 2.5265012 2.5421844 2.5724588 2.6223197 2.6478281 2.6788595 2.7076615 2.7548495 2.7613093 2.8019885 2.8458130 2.9074512 2.9175311 2.9814264 2.9981632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.33333 280 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608526 -3.1603712 -3.1588142 -3.1573054 -3.1465318 -3.1458693 -3.1436426 -3.1419273 -3.1412010 -3.1407495 -3.1405905 -3.1399747 -0.1020858 0.0501262 0.1884475 0.2678417 0.3316399 0.3923248 0.4352597 0.4745596 0.4972752 0.5221892 0.5573869 0.5644647 0.5730017 0.5812375 0.5893927 0.5989167 0.6152546 0.6290545 0.6454051 0.6754178 0.6977353 0.7052687 0.7218541 0.7369089 0.7476226 0.7714088 0.8494012 0.8967780 0.9267978 0.9612759 1.0027534 1.0299464 1.0468828 1.1152128 1.1510096 1.2026393 1.2407927 1.2920928 1.3248940 1.3769220 1.4522139 1.4946635 1.5398053 1.5947805 1.6308723 1.6786633 1.7206548 1.7710130 1.8200728 1.8518761 1.9087942 1.9253995 1.9676516 2.0337430 2.0541835 2.1123858 2.1709637 2.1856948 2.2607922 2.2728360 2.3017759 2.3555150 2.3699305 2.4550974 2.4898736 2.5180839 2.5357385 2.5759933 2.6141588 2.6432364 2.6731776 2.7267646 2.7592003 2.7762197 2.8128278 2.8600274 2.9140180 2.9200077 2.9777082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4620.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 3663.081 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.38095 281 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608088 -3.1604477 -3.1586014 -3.1574994 -3.1465055 -3.1460133 -3.1434034 -3.1421621 -3.1411305 -3.1407852 -3.1404724 -3.1400089 -0.0849920 0.0253132 0.1993794 0.2624363 0.3308176 0.3823296 0.4441420 0.4774247 0.4937204 0.5190845 0.5572790 0.5643281 0.5734078 0.5829357 0.5922467 0.5975485 0.6151356 0.6300311 0.6473726 0.6693261 0.6973917 0.7025090 0.7234822 0.7350039 0.7471286 0.7663051 0.8579237 0.8964783 0.9229281 0.9470010 1.0080745 1.0260822 1.0656563 1.1248874 1.1634490 1.2057255 1.2253775 1.3058342 1.3344391 1.3800918 1.4426687 1.5052821 1.5200903 1.5917849 1.6566720 1.6975342 1.7211669 1.7726326 1.8145401 1.8589897 1.8953209 1.9462964 1.9642340 2.0138376 2.0538702 2.1018347 2.1396742 2.1723763 2.2377752 2.2524879 2.3054078 2.3356028 2.3676928 2.4340789 2.4874006 2.5077715 2.5389678 2.5743841 2.6049545 2.6375743 2.6650483 2.7219577 2.7833142 2.7948147 2.8377739 2.8819864 2.9190497 2.9252678 2.9745211 2.9959880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 639 4 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) 84 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8028.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4798.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 3756.553 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.42857 282 MATRIX SIZE 639 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607536 -3.1605306 -3.1583814 -3.1577112 -3.1464535 -3.1461513 -3.1431571 -3.1424071 -3.1410610 -3.1408477 -3.1403494 -3.1400661 -0.0659654 0.0008087 0.2117414 0.2519072 0.3367317 0.3707645 0.4527750 0.4751909 0.4957230 0.5149185 0.5575464 0.5633136 0.5752320 0.5833933 0.5930571 0.5967224 0.6159642 0.6274478 0.6514294 0.6643924 0.6973864 0.7003517 0.7254596 0.7325243 0.7487644 0.7611785 0.8678285 0.8942873 0.9198730 0.9343584 1.0084779 1.0183811 1.0996508 1.1340309 1.1713227 1.1980668 1.2185698 1.3059017 1.3436200 1.3785474 1.4452703 1.4929136 1.5187274 1.5924484 1.6787399 1.6993037 1.7360372 1.7638209 1.8155467 1.8618161 1.8919781 1.9493652 1.9801641 2.0020331 2.0501199 2.0938557 2.1159078 2.1500182 2.2264277 2.2411732 2.3064755 2.3208965 2.3694157 2.4120715 2.4843541 2.4988555 2.5475650 2.5688116 2.6020082 2.6281409 2.6623759 2.7019496 2.8124279 2.8203585 2.8566558 2.9024357 2.9186209 2.9403710 2.9661819 2.9962883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.14286 0.47619 283 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606846 -3.1606079 -3.1581530 -3.1579285 -3.1463739 -3.1462721 -3.1429026 -3.1426499 -3.1409865 -3.1409139 -3.1402350 -3.1401409 -0.0451685 -0.0228157 0.2250905 0.2388220 0.3467013 0.3585269 0.4610372 0.4687677 0.5020987 0.5090778 0.5590143 0.5612466 0.5782899 0.5815185 0.5939673 0.5955754 0.6189165 0.6232152 0.6559086 0.6601487 0.6978582 0.6988359 0.7276590 0.7300210 0.7520248 0.7563201 0.8784755 0.8881234 0.9202730 0.9251639 1.0096632 1.0128396 1.1294074 1.1398160 1.1719920 1.1810229 1.2367028 1.2701116 1.3713988 1.3837741 1.4435992 1.4610685 1.5484046 1.5788845 1.6902848 1.7049076 1.7444891 1.7533536 1.8269336 1.8458062 1.9109889 1.9332097 1.9939595 2.0034331 2.0548891 2.0779924 2.1112674 2.1242974 2.2280594 2.2347131 2.3062375 2.3117267 2.3777840 2.3926622 2.4854856 2.4909805 2.5559474 2.5624898 2.6065070 2.6165530 2.6684387 2.6824658 2.8318819 2.8360380 2.8791632 2.9016776 2.9173965 2.9296362 2.9938051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 622 128 allocate hpanel 1.2 MB dimensions 622 128 allocate spanelus 1.2 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 622 4 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) 84 allocate YL 0.6 MB dimensions 15 622 4 allocate phsc 0.0 MB dimensions 622 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8021.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4753.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 3520.644 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14286 0.19048 0.19048 284 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608923 -3.1602100 -3.1592548 -3.1569437 -3.1465035 -3.1455187 -3.1441685 -3.1414553 -3.1413420 -3.1409823 -3.1405640 -3.1399498 -0.1323397 0.1093719 0.1643504 0.2603063 0.3538690 0.4091717 0.4141236 0.4658304 0.5081255 0.5325817 0.5543200 0.5638718 0.5729109 0.5776273 0.5797187 0.6017388 0.6096616 0.6203858 0.6467664 0.6946799 0.6978246 0.7137866 0.7183145 0.7381776 0.7546967 0.7836359 0.8313456 0.8958931 0.9248519 0.9631158 1.0130590 1.0352292 1.0672013 1.0843095 1.1191104 1.1788803 1.2431047 1.2922367 1.3244469 1.3747463 1.3809166 1.5100608 1.5539008 1.5976204 1.6040326 1.6542269 1.7191478 1.7447177 1.8182658 1.8692185 1.8843736 1.9288009 2.0197333 2.0466217 2.0603623 2.1651242 2.2022873 2.2614579 2.2836155 2.3004844 2.3388801 2.4025396 2.4246244 2.4386585 2.4908822 2.5242933 2.5417708 2.5929342 2.6249278 2.6446520 2.6545008 2.6983076 2.7364806 2.7793639 2.7924125 2.8524049 2.8968177 2.9290196 2.9684677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1788.737 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.23810 285 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608839 -3.1602193 -3.1591477 -3.1570732 -3.1465337 -3.1455820 -3.1440732 -3.1416534 -3.1412881 -3.1408480 -3.1405831 -3.1399252 -0.1217788 0.0969059 0.1630362 0.2607068 0.3420833 0.4043633 0.4215470 0.4675460 0.5069057 0.5306904 0.5520500 0.5659692 0.5741966 0.5784513 0.5815410 0.6027970 0.6145801 0.6231644 0.6466628 0.6893387 0.6965691 0.7096380 0.7179228 0.7376056 0.7509361 0.7810715 0.8352233 0.8971220 0.9264237 0.9706263 1.0060215 1.0346645 1.0536022 1.0931392 1.1298595 1.1823008 1.2475890 1.3093783 1.3212487 1.3610669 1.4146468 1.5249617 1.5679729 1.6002541 1.6114129 1.6678796 1.6977365 1.7392617 1.8179869 1.8478104 1.8841079 1.9334555 1.9939647 2.0275948 2.0653868 2.1332876 2.1883370 2.2476388 2.2687983 2.3079465 2.3281502 2.3887243 2.4025672 2.4500247 2.5051933 2.5168049 2.5358636 2.5840878 2.6225368 2.6410202 2.6596523 2.7002101 2.7375497 2.7615764 2.8073363 2.8502806 2.9027625 2.9390246 2.9849062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.28571 286 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608605 -3.1602552 -3.1590037 -3.1572265 -3.1465427 -3.1456880 -3.1439242 -3.1418701 -3.1412251 -3.1407270 -3.1405922 -3.1399143 -0.1089950 0.0778653 0.1673974 0.2618691 0.3301971 0.3974854 0.4312387 0.4701907 0.5044114 0.5264539 0.5517090 0.5650407 0.5756857 0.5792323 0.5857143 0.6029632 0.6176586 0.6269846 0.6465424 0.6826876 0.6957538 0.7055417 0.7184351 0.7364056 0.7479462 0.7775080 0.8394038 0.8985935 0.9277475 0.9785661 1.0007922 1.0329183 1.0398722 1.1058986 1.1458169 1.1861251 1.2480881 1.3070616 1.3392330 1.3591562 1.4472109 1.5140111 1.5729332 1.6014895 1.6252680 1.6694409 1.6931046 1.7454388 1.8149402 1.8334978 1.8909516 1.9338555 1.9704743 2.0184283 2.0627527 2.1085900 2.1748379 2.2184469 2.2655664 2.2997250 2.3124163 2.3696211 2.3814502 2.4519580 2.4962275 2.5212805 2.5392105 2.5716546 2.6191117 2.6382686 2.6739253 2.7080829 2.7435298 2.7621248 2.8152210 2.8562259 2.9114851 2.9349106 2.9962651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.33333 287 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608216 -3.1603108 -3.1588305 -3.1573988 -3.1465268 -3.1458183 -3.1437367 -3.1420962 -3.1411572 -3.1407082 -3.1405082 -3.1399214 -0.0940707 0.0553303 0.1756495 0.2603724 0.3226028 0.3883775 0.4418841 0.4739116 0.5006988 0.5211391 0.5520115 0.5636103 0.5759067 0.5812522 0.5899382 0.6022532 0.6187170 0.6301476 0.6474685 0.6760888 0.6950637 0.7019883 0.7196001 0.7343136 0.7468540 0.7733720 0.8445075 0.8986698 0.9271943 0.9694481 1.0132709 1.0299231 1.0374266 1.1159271 1.1623194 1.1900663 1.2485286 1.2991113 1.3500423 1.3811328 1.4546701 1.5088786 1.5545949 1.6076644 1.6288699 1.6845036 1.6998489 1.7584206 1.8009976 1.8352222 1.8890236 1.9355260 1.9603261 2.0126792 2.0463177 2.1006561 2.1618416 2.1910439 2.2533872 2.2754245 2.3061829 2.3500489 2.3686035 2.4365960 2.4972081 2.5114230 2.5378022 2.5715234 2.6117399 2.6397584 2.6779816 2.7248087 2.7450004 2.7906397 2.8141800 2.8733214 2.9226902 2.9279085 2.9925666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4598.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.38095 288 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607677 -3.1603839 -3.1586373 -3.1575874 -3.1464864 -3.1459586 -3.1435222 -3.1423313 -3.1410864 -3.1407523 -3.1403815 -3.1399478 -0.0771121 0.0314930 0.1864503 0.2532623 0.3225205 0.3773027 0.4526874 0.4786906 0.4957743 0.5155061 0.5521608 0.5620873 0.5765686 0.5835825 0.5926370 0.6013034 0.6185732 0.6308176 0.6502489 0.6703731 0.6945252 0.6991203 0.7211770 0.7317038 0.7478418 0.7687948 0.8512968 0.8960458 0.9263213 0.9566186 1.0136476 1.0234932 1.0637604 1.1264804 1.1693104 1.1956005 1.2476977 1.2997455 1.3510524 1.4000404 1.4480587 1.5183569 1.5320275 1.5882251 1.6570887 1.6966199 1.7122352 1.7645144 1.7934245 1.8386422 1.8803540 1.9342481 1.9654689 2.0051889 2.0396191 2.0937328 2.1421012 2.1755431 2.2290365 2.2515186 2.3109374 2.3344970 2.3587473 2.4166592 2.4906872 2.5028619 2.5392349 2.5689578 2.6098429 2.6433044 2.6730970 2.7280964 2.7606075 2.8076702 2.8417723 2.8894867 2.9241992 2.9349208 2.9811043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1823.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.42857 289 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607032 -3.1604639 -3.1584307 -3.1577920 -3.1464214 -3.1460969 -3.1432947 -3.1425690 -3.1410172 -3.1408107 -3.1402603 -3.1399952 -0.0582559 0.0075965 0.1990386 0.2413531 0.3291363 0.3649017 0.4629549 0.4831822 0.4912401 0.5092125 0.5527874 0.5598477 0.5785903 0.5850121 0.5937175 0.6002393 0.6190895 0.6289043 0.6541683 0.6657888 0.6943007 0.6969569 0.7229217 0.7291215 0.7504918 0.7639150 0.8599520 0.8897564 0.9272820 0.9455081 1.0114397 1.0177891 1.0952083 1.1375145 1.1671472 1.2064973 1.2382044 1.3014462 1.3482000 1.4058700 1.4618690 1.4953785 1.5298683 1.5835548 1.6745066 1.7000939 1.7304626 1.7602140 1.7942785 1.8372611 1.8802710 1.9218369 1.9716392 2.0183253 2.0366571 2.0844817 2.1198225 2.1604180 2.2098713 2.2364949 2.3150404 2.3270396 2.3539098 2.3966405 2.4824118 2.4931593 2.5454599 2.5628133 2.6157506 2.6466540 2.6671040 2.7112715 2.7877742 2.8240229 2.8685717 2.9078992 2.9324970 2.9403781 2.9624472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.19048 0.47619 290 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606285 -3.1605469 -3.1582171 -3.1580027 -3.1463332 -3.1462229 -3.1430557 -3.1428134 -3.1409457 -3.1408769 -3.1401531 -3.1400653 -0.0376794 -0.0156197 0.2128578 0.2272866 0.3396541 0.3520178 0.4721435 0.4798739 0.4946783 0.5020162 0.5544821 0.5570576 0.5814712 0.5841168 0.5954359 0.5980963 0.6216221 0.6253952 0.6581843 0.6619515 0.6945760 0.6954526 0.7247739 0.7268075 0.7543754 0.7589934 0.8700269 0.8805024 0.9308445 0.9369187 1.0113200 1.0135419 1.1196789 1.1353406 1.1794737 1.2010567 1.2451956 1.2732255 1.3741551 1.4000097 1.4666853 1.4744199 1.5459749 1.5713224 1.6846560 1.7018837 1.7421915 1.7546827 1.8045161 1.8232003 1.8911591 1.9050747 1.9882533 2.0103131 2.0535229 2.0733238 2.1135470 2.1332159 2.2118009 2.2237629 2.3171615 2.3226675 2.3611987 2.3774032 2.4800460 2.4843806 2.5513119 2.5567284 2.6272225 2.6402494 2.6732341 2.6904596 2.8136917 2.8297014 2.8845087 2.9083733 2.9391904 2.9424966 2.9744408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3577.474 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.19048 291 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608838 -3.1602190 -3.1591472 -3.1570741 -3.1465340 -3.1455810 -3.1440725 -3.1416533 -3.1412875 -3.1408480 -3.1405832 -3.1399265 -0.1217788 0.0969082 0.1630181 0.2607462 0.3419994 0.4065584 0.4190814 0.4674939 0.5069136 0.5301137 0.5543590 0.5654525 0.5726401 0.5791925 0.5818177 0.6027936 0.6144637 0.6231920 0.6464130 0.6890447 0.6970421 0.7095975 0.7177992 0.7375748 0.7509505 0.7808993 0.8356930 0.8966503 0.9265656 0.9715647 1.0055673 1.0348112 1.0532847 1.0917966 1.1298067 1.1855583 1.2422364 1.3144248 1.3207496 1.3614725 1.4129223 1.5261954 1.5728856 1.5852106 1.6211679 1.6675407 1.6938625 1.7441598 1.8173396 1.8459128 1.8818717 1.9374951 1.9919784 2.0363916 2.0600163 2.1324229 2.1897862 2.2372954 2.2809368 2.3001382 2.3242148 2.3948140 2.4036278 2.4529746 2.4978969 2.5130419 2.5462263 2.5847222 2.6237568 2.6401939 2.6602413 2.6884589 2.7377946 2.7755500 2.8066756 2.8502418 2.8977134 2.9449744 2.9768580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4642.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.23810 292 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608623 -3.1602049 -3.1590803 -3.1572007 -3.1465472 -3.1456066 -3.1440417 -3.1418522 -3.1412344 -3.1407275 -3.1405860 -3.1398946 -0.1113074 0.0923768 0.1550446 0.2591257 0.3305156 0.4028430 0.4250686 0.4687195 0.5063898 0.5301728 0.5496707 0.5662341 0.5741475 0.5800885 0.5841498 0.6049958 0.6176752 0.6261819 0.6465804 0.6863185 0.6947123 0.7056592 0.7167783 0.7359809 0.7481388 0.7797183 0.8364339 0.8990643 0.9276392 0.9796533 1.0064719 1.0308257 1.0446209 1.1005452 1.1366908 1.1905823 1.2329292 1.3244947 1.3398667 1.3911694 1.3981636 1.5475913 1.5746938 1.6001371 1.6306826 1.6644798 1.6933808 1.7171282 1.8101362 1.8287370 1.8862114 1.9429360 1.9710277 2.0148522 2.0674195 2.1043709 2.1715720 2.2385797 2.2536859 2.3025984 2.3176733 2.3801300 2.4009378 2.4488822 2.4967365 2.5121567 2.5382997 2.5862538 2.6252487 2.6345417 2.6632135 2.6839958 2.7380871 2.7804783 2.8196813 2.8545184 2.8981952 2.9597942 2.9861022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.28571 293 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608269 -3.1602148 -3.1589751 -3.1573481 -3.1465374 -3.1456768 -3.1439507 -3.1420646 -3.1411728 -3.1406623 -3.1405315 -3.1398728 -0.0986385 0.0798482 0.1539433 0.2575516 0.3202495 0.3962435 0.4336217 0.4713399 0.5047406 0.5271110 0.5466948 0.5644882 0.5768669 0.5801155 0.5885079 0.6059420 0.6201740 0.6291310 0.6476098 0.6816811 0.6931175 0.7015337 0.7169375 0.7333871 0.7468761 0.7777426 0.8372433 0.9001594 0.9299978 0.9846848 1.0063029 1.0246826 1.0451186 1.1102476 1.1507521 1.1870052 1.2336921 1.3318109 1.3634320 1.3768470 1.4325266 1.5393998 1.5751273 1.6120359 1.6349462 1.6555456 1.6973255 1.7167329 1.7987467 1.8258968 1.8862914 1.9464794 1.9529390 2.0049593 2.0531663 2.0930180 2.1595510 2.2191760 2.2436235 2.2937266 2.3050456 2.3541259 2.3888004 2.4460164 2.4862194 2.5135503 2.5400517 2.5774653 2.6259246 2.6392646 2.6677698 2.6983921 2.7438547 2.7853313 2.8303952 2.8623252 2.9070638 2.9551829 2.9963018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.33333 294 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607771 -3.1602542 -3.1588366 -3.1575152 -3.1465065 -3.1457824 -3.1438126 -3.1422904 -3.1411070 -3.1406846 -3.1404071 -3.1398692 -0.0838602 0.0608730 0.1595835 0.2521961 0.3155517 0.3871120 0.4436894 0.4749415 0.5025125 0.5205920 0.5460254 0.5619382 0.5786733 0.5815119 0.5922394 0.6059024 0.6211412 0.6314533 0.6499538 0.6761889 0.6920065 0.6978716 0.7177785 0.7303081 0.7474658 0.7750114 0.8392912 0.8974241 0.9319364 0.9755724 1.0137395 1.0311109 1.0484674 1.1144367 1.1681423 1.1831870 1.2445973 1.3255550 1.3702005 1.3932804 1.4555002 1.5222461 1.5636983 1.6099764 1.6322110 1.6631759 1.7044008 1.7384530 1.7860471 1.8304751 1.8739777 1.9383964 1.9533760 2.0093706 2.0250961 2.0906146 2.1550616 2.1883835 2.2433921 2.2715517 2.2908432 2.3345230 2.3724556 2.4315531 2.4782876 2.5092932 2.5459489 2.5741540 2.6203351 2.6487569 2.6734492 2.7197415 2.7452206 2.8109108 2.8228951 2.8812349 2.9217315 2.9431581 2.9968516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6763.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.38095 295 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607150 -3.1603169 -3.1586721 -3.1576970 -3.1464538 -3.1459091 -3.1436378 -3.1425246 -3.1410398 -3.1407288 -3.1402805 -3.1398873 -0.0670870 0.0388644 0.1694955 0.2414137 0.3182402 0.3759095 0.4547717 0.4790213 0.4997477 0.5122613 0.5463158 0.5589455 0.5800263 0.5844980 0.5938768 0.6054088 0.6210438 0.6326491 0.6532367 0.6710663 0.6911304 0.6949848 0.7189073 0.7274127 0.7496570 0.7714336 0.8436314 0.8906865 0.9338920 0.9643400 1.0145544 1.0368446 1.0666570 1.1215622 1.1591049 1.2066208 1.2593817 1.3081735 1.3665302 1.4192792 1.4586086 1.5203555 1.5500445 1.5814452 1.6509504 1.6802530 1.7113432 1.7500687 1.7804735 1.8357787 1.8627015 1.9248286 1.9546294 2.0103057 2.0237650 2.0830253 2.1456558 2.1693979 2.2271958 2.2456724 2.2933535 2.3212944 2.3546511 2.4096363 2.4725734 2.5072873 2.5472028 2.5697989 2.6236602 2.6544501 2.6823740 2.7340871 2.7456130 2.8147772 2.8527742 2.8903662 2.9329174 2.9420060 2.9840737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.42857 296 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606402 -3.1603898 -3.1584863 -3.1578908 -3.1463770 -3.1460395 -3.1434343 -3.1427533 -3.1409704 -3.1407804 -3.1401634 -3.1399243 -0.0484681 0.0159957 0.1820529 0.2271351 0.3263936 0.3633609 0.4663354 0.4830494 0.4963592 0.5031856 0.5473370 0.5556010 0.5822337 0.5873255 0.5939986 0.6035961 0.6222061 0.6318711 0.6568291 0.6669354 0.6906449 0.6929239 0.7201509 0.7250065 0.7531495 0.7671186 0.8505672 0.8811099 0.9368216 0.9546978 1.0167952 1.0328396 1.0891741 1.1287556 1.1593933 1.2277846 1.2623817 1.2957982 1.3592948 1.4258013 1.4719400 1.5034564 1.5495764 1.5738254 1.6556658 1.6913952 1.7238739 1.7501742 1.7796487 1.8361733 1.8635744 1.9034914 1.9612080 2.0125823 2.0351033 2.0766440 2.1248731 2.1639071 2.2004943 2.2319541 2.3036250 2.3159856 2.3394899 2.3847835 2.4731887 2.5016564 2.5471466 2.5629491 2.6343199 2.6604663 2.6869453 2.7249750 2.7646133 2.8153154 2.8820255 2.8995406 2.9336792 2.9528176 2.9717788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4708.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 3669.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.23810 0.47619 297 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605608 -3.1604751 -3.1582916 -3.1580914 -3.1462811 -3.1461675 -3.1432178 -3.1429885 -3.1409058 -3.1408416 -3.1400654 -3.1399858 -0.0282062 -0.0065807 0.1963385 0.2116483 0.3376022 0.3502888 0.4775152 0.4849090 0.4928526 0.4953091 0.5493205 0.5522120 0.5849646 0.5873451 0.5959981 0.5999785 0.6253281 0.6290627 0.6602839 0.6635457 0.6907268 0.6914972 0.7214673 0.7230378 0.7575238 0.7623304 0.8597119 0.8702758 0.9411196 0.9470052 1.0211041 1.0268414 1.1057694 1.1195198 1.1880859 1.2211059 1.2644290 1.2823923 1.3748680 1.4050010 1.4867205 1.4956801 1.5523947 1.5687363 1.6644629 1.6830602 1.7368570 1.7485106 1.7921774 1.8192521 1.8733299 1.8855780 1.9803595 2.0016128 2.0503794 2.0676236 2.1213707 2.1428569 2.2007389 2.2165287 2.3097591 2.3161527 2.3400415 2.3601158 2.4803615 2.4913559 2.5497108 2.5555549 2.6481725 2.6597339 2.6931029 2.7082432 2.7895854 2.8097266 2.8872379 2.9037457 2.9478116 2.9629731 2.9734084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.19048 298 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608603 -3.1602547 -3.1590036 -3.1572272 -3.1465425 -3.1456871 -3.1439241 -3.1418709 -3.1412249 -3.1407279 -3.1405928 -3.1399155 -0.1089955 0.0778654 0.1673546 0.2619444 0.3300970 0.4006716 0.4267595 0.4705677 0.5037817 0.5265124 0.5553829 0.5654284 0.5721198 0.5812126 0.5854875 0.6033958 0.6169095 0.6271391 0.6459298 0.6824837 0.6962773 0.7055158 0.7181138 0.7362738 0.7479688 0.7769225 0.8412444 0.8972845 0.9280679 0.9855421 0.9927792 1.0347345 1.0401281 1.1013836 1.1466061 1.1942150 1.2352741 1.3189168 1.3381773 1.3585282 1.4443425 1.5154142 1.5772093 1.5905301 1.6318920 1.6650458 1.6943974 1.7446944 1.8186086 1.8304367 1.8929604 1.9368264 1.9668795 2.0275231 2.0627342 2.1048650 2.1756428 2.2082678 2.2721719 2.2877975 2.3049699 2.3767942 2.3900617 2.4639800 2.4826246 2.5139192 2.5469784 2.5872215 2.6107852 2.6411159 2.6708924 2.6901797 2.7475865 2.7759592 2.8270235 2.8508713 2.9020290 2.9458718 2.9827357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.23810 299 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608267 -3.1602149 -3.1589743 -3.1573487 -3.1465376 -3.1456756 -3.1439503 -3.1420651 -3.1411718 -3.1406629 -3.1405318 -3.1398744 -0.0986389 0.0798489 0.1539094 0.2575913 0.3202292 0.3991055 0.4291218 0.4722306 0.5034456 0.5277830 0.5491545 0.5656790 0.5732489 0.5826687 0.5878165 0.6067299 0.6192852 0.6292517 0.6470926 0.6815583 0.6934843 0.7015427 0.7165727 0.7332333 0.7468722 0.7770189 0.8392586 0.8994497 0.9297391 0.9918634 0.9974321 1.0265762 1.0459712 1.1054779 1.1519279 1.1944657 1.2247036 1.3417336 1.3572384 1.3840341 1.4252349 1.5389288 1.5800507 1.6031797 1.6468762 1.6574974 1.6774763 1.7216422 1.8075357 1.8220677 1.8930878 1.9392565 1.9549690 2.0075696 2.0604244 2.0873712 2.1574179 2.2115752 2.2439797 2.2897124 2.2983233 2.3614181 2.3949236 2.4548135 2.4801004 2.5104861 2.5453514 2.5771688 2.6252508 2.6424988 2.6674273 2.6854293 2.7453916 2.8003368 2.8385587 2.8588439 2.8933302 2.9614310 2.9888239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 6.0 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 625 128 allocate hpanel 1.2 MB dimensions 625 128 allocate spanelus 1.2 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 625 4 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) 84 allocate YL 0.6 MB dimensions 15 625 4 allocate phsc 0.0 MB dimensions 625 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8138.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8138.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4822.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 1777.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.28571 300 MATRIX SIZE 625 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607784 -3.1601987 -3.1589144 -3.1574886 -3.1465128 -3.1457036 -3.1439265 -3.1422762 -3.1411128 -3.1406581 -3.1404155 -3.1398423 -0.0861198 0.0765811 0.1444955 0.2514841 0.3136290 0.3949577 0.4334519 0.4755204 0.5019142 0.5272896 0.5429797 0.5631783 0.5759084 0.5833791 0.5917424 0.6087109 0.6215475 0.6310833 0.6495375 0.6792063 0.6907807 0.6972986 0.7161055 0.7294935 0.7473525 0.7768030 0.8366388 0.8980015 0.9340632 0.9890946 1.0059998 1.0235755 1.0548228 1.1190189 1.1537244 1.1805377 1.2363984 1.3558832 1.3756636 1.4006905 1.4268661 1.5523655 1.5661204 1.6138251 1.6251549 1.6592298 1.6850529 1.7176584 1.7935589 1.8278971 1.8814328 1.9312346 1.9551726 2.0040569 2.0328397 2.0822933 2.1517966 2.2020294 2.2262296 2.2815724 2.2883463 2.3376144 2.3861196 2.4493880 2.4702491 2.5093665 2.5411444 2.5749070 2.6327457 2.6532020 2.6598022 2.7021465 2.7530874 2.8149774 2.8413988 2.8726786 2.8967196 2.9613542 2.9935867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.33333 301 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607197 -3.1602141 -3.1588228 -3.1576497 -3.1464703 -3.1457743 -3.1438513 -3.1425008 -3.1410522 -3.1406815 -3.1402918 -3.1398299 -0.0715338 0.0648160 0.1438464 0.2408507 0.3133379 0.3875297 0.4403463 0.4794529 0.4999612 0.5223248 0.5402089 0.5595099 0.5785147 0.5848053 0.5946964 0.6094210 0.6227036 0.6334588 0.6527220 0.6754033 0.6887244 0.6934767 0.7162703 0.7259307 0.7492323 0.7758990 0.8352525 0.8915254 0.9379700 0.9805826 1.0174403 1.0281050 1.0680779 1.1225932 1.1568303 1.1794775 1.2542472 1.3513584 1.3846064 1.4080943 1.4576309 1.5365922 1.5577418 1.6012297 1.6184571 1.6620917 1.7043633 1.7258793 1.7877492 1.8346516 1.8580266 1.9273868 1.9519074 1.9998176 2.0215446 2.0739092 2.1523444 2.1736060 2.2305981 2.2662793 2.2717825 2.3167549 2.3699197 2.4372608 2.4572487 2.5040246 2.5530755 2.5750277 2.6311968 2.6553540 2.6731607 2.7182660 2.7587072 2.8231132 2.8447715 2.8903498 2.9137542 2.9505983 2.9884902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.38095 302 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606488 -3.1602565 -3.1586957 -3.1578225 -3.1464059 -3.1458733 -3.1437271 -3.1427240 -3.1409900 -3.1407169 -3.1401746 -3.1398347 -0.0550079 0.0465751 0.1509450 0.2262481 0.3189415 0.3773469 0.4494634 0.4829223 0.4979040 0.5141431 0.5403011 0.5553278 0.5811128 0.5875182 0.5953651 0.6088569 0.6236387 0.6358020 0.6558976 0.6711801 0.6873118 0.6905394 0.7167158 0.7230150 0.7523752 0.7738803 0.8366419 0.8817392 0.9410489 0.9709983 1.0251909 1.0371216 1.0859661 1.1192139 1.1477148 1.2092670 1.2713689 1.3269391 1.3819347 1.4308626 1.4741725 1.5227155 1.5467768 1.5845393 1.6271068 1.6694213 1.7101944 1.7428625 1.7811193 1.8369421 1.8459401 1.9192318 1.9467183 1.9864955 2.0319383 2.0724384 2.1349482 2.1648509 2.2246618 2.2420792 2.2718147 2.3028972 2.3481345 2.4097940 2.4601535 2.5030807 2.5589194 2.5747186 2.6367155 2.6547338 2.6910582 2.7315955 2.7553041 2.8153855 2.8721663 2.8996373 2.9312005 2.9422282 2.9796925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.42857 303 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605675 -3.1603195 -3.1585414 -3.1580040 -3.1463218 -3.1459873 -3.1435634 -3.1429473 -3.1409264 -3.1407602 -3.1400670 -3.1398606 -0.0367154 0.0255928 0.1626411 0.2097683 0.3283779 0.3653975 0.4599468 0.4841688 0.4961970 0.5058317 0.5416462 0.5510795 0.5840228 0.5908283 0.5944805 0.6061547 0.6263008 0.6362636 0.6587888 0.6675400 0.6865439 0.6885412 0.7173012 0.7207979 0.7565221 0.7705273 0.8413960 0.8704909 0.9444539 0.9621671 1.0321367 1.0428586 1.0948295 1.1144856 1.1603075 1.2389019 1.2798504 1.3017651 1.3748830 1.4326370 1.4814991 1.5157736 1.5523800 1.5803485 1.6335119 1.6662636 1.7139810 1.7551699 1.7741492 1.8361923 1.8487555 1.8971926 1.9502735 1.9909990 2.0298322 2.0775300 2.1174726 2.1683833 2.1968788 2.2290909 2.2830384 2.3001064 2.3258873 2.3785373 2.4723046 2.5031148 2.5555708 2.5701046 2.6486375 2.6591616 2.7050242 2.7315368 2.7606239 2.8064886 2.8885969 2.8994678 2.9365586 2.9585335 2.9761543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.28571 0.47619 304 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604821 -3.1603967 -3.1583694 -3.1581885 -3.1462199 -3.1461067 -3.1433731 -3.1431643 -3.1408667 -3.1408102 -3.1399781 -3.1399076 -0.0169014 0.0040681 0.1770194 0.1930131 0.3399952 0.3526457 0.4706913 0.4798857 0.4966642 0.4998478 0.5439577 0.5471746 0.5872068 0.5902283 0.5970528 0.6018064 0.6302779 0.6341029 0.6616395 0.6645220 0.6865163 0.6872239 0.7180838 0.7192017 0.7612739 0.7661413 0.8491990 0.8592386 0.9489007 0.9547570 1.0387258 1.0431325 1.0984009 1.1054073 1.1956290 1.2333360 1.2818883 1.2953672 1.3802320 1.4050806 1.4985201 1.5111219 1.5628737 1.5779543 1.6402519 1.6568396 1.7203640 1.7394875 1.7975330 1.8271290 1.8558533 1.8743599 1.9667206 1.9843526 2.0398810 2.0615129 2.1279945 2.1532817 2.1945778 2.2130686 2.2913104 2.3025584 2.3223402 2.3480864 2.4874733 2.4989840 2.5541783 2.5603614 2.6601551 2.6647919 2.7121290 2.7213068 2.7779653 2.7955875 2.8875809 2.8921331 2.9582376 2.9680324 2.9849098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.19048 305 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608214 -3.1603108 -3.1588307 -3.1573990 -3.1465269 -3.1458181 -3.1437365 -3.1420967 -3.1411568 -3.1407083 -3.1405085 -3.1399222 -0.0940715 0.0553281 0.1755798 0.2604103 0.3226706 0.3916601 0.4356254 0.4750041 0.4989402 0.5228094 0.5566692 0.5645182 0.5721607 0.5832904 0.5889938 0.6032592 0.6175526 0.6301833 0.6466722 0.6759858 0.6954677 0.7020254 0.7190543 0.7340258 0.7468240 0.7723390 0.8481666 0.8971681 0.9275319 0.9732303 1.0039270 1.0300103 1.0437585 1.1089573 1.1642355 1.2001624 1.2312491 1.3128859 1.3519778 1.3807479 1.4509012 1.5057800 1.5594402 1.6003968 1.6358364 1.6814372 1.7006010 1.7401655 1.8173992 1.8358524 1.9104752 1.9229936 1.9522160 2.0182595 2.0571783 2.0926626 2.1626488 2.1795675 2.2460818 2.2721219 2.2946428 2.3564480 2.3814724 2.4528126 2.4747699 2.5185490 2.5426345 2.5882218 2.6005936 2.6433914 2.6670497 2.7161380 2.7608932 2.7791187 2.8325544 2.8728653 2.9126706 2.9438878 2.9776267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3600.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.23810 306 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607768 -3.1602549 -3.1588359 -3.1575143 -3.1465067 -3.1457816 -3.1438118 -3.1422919 -3.1411053 -3.1406847 -3.1404067 -3.1398708 -0.0838615 0.0608696 0.1595147 0.2521785 0.3157634 0.3912184 0.4352509 0.4773280 0.4985227 0.5241355 0.5502122 0.5643077 0.5730520 0.5851027 0.5909261 0.6076971 0.6197299 0.6312970 0.6490453 0.6761208 0.6923250 0.6979806 0.7169487 0.7299266 0.7473329 0.7733912 0.8439527 0.8974182 0.9308823 0.9805274 1.0047307 1.0305789 1.0543625 1.1058964 1.1705084 1.1887981 1.2346065 1.3400237 1.3765975 1.3911266 1.4448069 1.5136363 1.5775641 1.6082686 1.6372121 1.6616409 1.6873763 1.7235383 1.8114176 1.8297869 1.8981489 1.9233129 1.9506000 2.0030517 2.0438158 2.0813444 2.1488987 2.1821250 2.2297227 2.2696782 2.2829642 2.3436990 2.3830404 2.4471902 2.4697429 2.5161642 2.5513962 2.5670210 2.6161858 2.6460220 2.6745556 2.7130980 2.7569438 2.8049696 2.8480496 2.8723549 2.9035866 2.9529254 2.9863763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.28571 307 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607189 -3.1602148 -3.1588226 -3.1576489 -3.1464703 -3.1457736 -3.1438500 -3.1425018 -3.1410516 -3.1406813 -3.1402911 -3.1398313 -0.0715349 0.0648140 0.1438107 0.2408065 0.3135685 0.3903086 0.4348267 0.4808279 0.4969316 0.5253633 0.5422337 0.5611612 0.5754889 0.5861312 0.5944160 0.6107179 0.6221818 0.6330772 0.6521615 0.6754237 0.6887003 0.6936231 0.7156546 0.7256874 0.7490487 0.7746149 0.8382989 0.8923215 0.9372947 0.9833913 1.0099651 1.0312678 1.0695912 1.1163921 1.1610218 1.1778661 1.2527962 1.3620517 1.3925438 1.4048292 1.4445891 1.5236585 1.5751737 1.6069652 1.6185845 1.6592649 1.6809124 1.7280918 1.8024311 1.8349835 1.8701080 1.9240913 1.9509307 2.0008350 2.0235972 2.0668403 2.1459804 2.1716388 2.2244291 2.2638420 2.2689408 2.3235115 2.3734012 2.4421279 2.4639220 2.5179798 2.5393641 2.5696703 2.6237611 2.6516302 2.6791289 2.7257399 2.7627667 2.8268898 2.8495578 2.8808016 2.9002164 2.9500474 2.9956518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.33333 308 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606498 -3.1602007 -3.1587767 -3.1577998 -3.1464155 -3.1458006 -3.1438386 -3.1427176 -3.1409945 -3.1406931 -3.1401794 -3.1398043 -0.0571995 0.0631800 0.1339560 0.2257831 0.3167706 0.3867566 0.4368244 0.4834961 0.4956505 0.5243131 0.5359648 0.5565669 0.5782018 0.5876315 0.5969996 0.6118889 0.6246400 0.6361684 0.6552491 0.6735751 0.6853028 0.6896320 0.7149490 0.7219932 0.7518993 0.7756371 0.8335793 0.8828099 0.9424589 0.9817341 1.0200381 1.0354930 1.0860610 1.1262112 1.1579680 1.1718296 1.2744555 1.3671853 1.3880593 1.4243502 1.4631191 1.5338508 1.5506292 1.5895790 1.6021020 1.6773280 1.6902057 1.7329008 1.7993379 1.8376276 1.8413518 1.9222993 1.9503526 1.9795749 2.0303283 2.0564495 2.1319448 2.1626659 2.2289405 2.2510180 2.2581180 2.3018831 2.3605023 2.4352125 2.4508194 2.5044915 2.5552616 2.5734412 2.6294413 2.6538265 2.6873497 2.7312449 2.7721874 2.8226712 2.8708243 2.8923664 2.9107595 2.9408642 2.9948318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.38095 309 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605718 -3.1602136 -3.1586985 -3.1579600 -3.1463426 -3.1458626 -3.1437754 -3.1429274 -3.1409389 -3.1407152 -3.1400711 -3.1397970 -0.0410054 0.0526057 0.1343388 0.2084934 0.3241166 0.3795140 0.4424409 0.4826376 0.4965060 0.5186584 0.5346650 0.5514632 0.5811209 0.5898690 0.5977201 0.6112413 0.6275244 0.6397088 0.6576231 0.6707240 0.6830238 0.6865023 0.7146139 0.7191282 0.7557749 0.7755920 0.8316325 0.8713195 0.9462666 0.9756508 1.0298868 1.0443827 1.1028528 1.1216593 1.1536692 1.1975302 1.2928058 1.3422575 1.3897998 1.4369579 1.4837921 1.5231621 1.5418246 1.5788831 1.6050485 1.6755245 1.7012498 1.7526452 1.7858260 1.8141332 1.8502544 1.9141905 1.9439620 1.9696553 2.0211696 2.0746544 2.1058952 2.1633251 2.2218106 2.2373961 2.2563917 2.2882293 2.3412494 2.4150342 2.4503394 2.5001427 2.5621492 2.5839456 2.6327765 2.6583473 2.6955311 2.7324830 2.7727080 2.8158480 2.8839665 2.9079511 2.9227618 2.9426242 2.9915087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.42857 310 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604875 -3.1602564 -3.1585840 -3.1581254 -3.1462542 -3.1459488 -3.1436628 -3.1431353 -3.1408841 -3.1407467 -3.1399774 -3.1398096 -0.0231685 0.0355049 0.1431609 0.1904783 0.3341297 0.3694033 0.4508436 0.4777652 0.4991570 0.5118817 0.5360800 0.5465206 0.5843217 0.5916475 0.5979892 0.6086727 0.6315027 0.6414796 0.6593828 0.6676387 0.6820578 0.6843462 0.7145527 0.7170639 0.7604223 0.7737583 0.8336251 0.8595056 0.9501784 0.9681081 1.0385814 1.0516117 1.1040900 1.1196360 1.1682922 1.2314451 1.2967276 1.3159578 1.3872905 1.4287470 1.4915723 1.5155436 1.5553814 1.5835402 1.6171069 1.6569213 1.7042292 1.7588889 1.7820767 1.8123004 1.8557996 1.8939203 1.9358006 1.9756537 2.0142073 2.0730263 2.1079987 2.1685185 2.1993608 2.2194759 2.2619199 2.2947843 2.3177943 2.3851436 2.4659700 2.5003729 2.5602631 2.5865149 2.6410523 2.6613897 2.7063089 2.7286561 2.7773522 2.8062312 2.8817598 2.8990702 2.9525624 2.9627322 2.9875012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.33333 0.47619 311 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604032 -3.1603230 -3.1584459 -3.1582901 -3.1461552 -3.1460509 -3.1435124 -3.1433344 -3.1408336 -3.1407879 -3.1399016 -3.1398449 -0.0040183 0.0158907 0.1567249 0.1728958 0.3456566 0.3577383 0.4605306 0.4699898 0.5024203 0.5064487 0.5386562 0.5421730 0.5876224 0.5905163 0.6006882 0.6047971 0.6360463 0.6399534 0.6616698 0.6646157 0.6821367 0.6829596 0.7148659 0.7156702 0.7654002 0.7701218 0.8395589 0.8485450 0.9549807 0.9609801 1.0466457 1.0521825 1.1045542 1.1112827 1.2039511 1.2387438 1.2888027 1.3067682 1.3895207 1.4057177 1.5005703 1.5098819 1.5773129 1.5916682 1.6245192 1.6385613 1.7074490 1.7293060 1.8111197 1.8250658 1.8512094 1.8659286 1.9464366 1.9637718 2.0277493 2.0492840 2.1353365 2.1651448 2.1848824 2.2024123 2.2710224 2.2879351 2.3246206 2.3536362 2.4849198 2.4971755 2.5624059 2.5739504 2.6537963 2.6621988 2.7152020 2.7227802 2.7855999 2.7958933 2.8813288 2.8870414 2.9752662 2.9808067 2.9896952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8334.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4598.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 3611.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.19048 312 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607681 -3.1603839 -3.1586363 -3.1575873 -3.1464862 -3.1459580 -3.1435219 -3.1423318 -3.1410861 -3.1407520 -3.1403821 -3.1399484 -0.0771137 0.0314888 0.1863511 0.2531933 0.3229371 0.3802115 0.4449506 0.4794175 0.4939855 0.5187827 0.5578405 0.5635585 0.5729762 0.5847416 0.5915039 0.6024893 0.6175813 0.6305441 0.6494800 0.6702156 0.6947856 0.6992273 0.7204435 0.7312478 0.7476250 0.7674727 0.8566998 0.8959704 0.9259864 0.9572346 1.0075158 1.0224686 1.0701157 1.1182914 1.1709208 1.2037640 1.2323398 1.3160843 1.3530897 1.4010681 1.4409600 1.5089079 1.5397648 1.5921698 1.6596542 1.6900647 1.7065485 1.7411533 1.8133510 1.8505178 1.9030380 1.9338147 1.9456968 2.0051278 2.0536012 2.0856105 2.1444267 2.1571347 2.2198919 2.2550499 2.2931442 2.3400983 2.3718746 2.4270782 2.4794167 2.5139048 2.5451235 2.5819439 2.5973901 2.6447312 2.6667603 2.7299521 2.7669192 2.7954386 2.8455503 2.9010911 2.9233755 2.9446639 2.9631784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1823.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.23810 313 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607154 -3.1603176 -3.1586710 -3.1576970 -3.1464542 -3.1459080 -3.1436371 -3.1425252 -3.1410386 -3.1407291 -3.1402810 -3.1398890 -0.0670896 0.0388573 0.1693894 0.2412865 0.3189075 0.3799468 0.4432876 0.4817051 0.4936277 0.5195864 0.5521784 0.5624872 0.5738382 0.5860633 0.5935725 0.6076431 0.6200290 0.6319868 0.6521434 0.6708719 0.6912587 0.6951892 0.7177076 0.7267732 0.7491673 0.7691678 0.8505637 0.8928711 0.9319365 0.9667976 1.0081758 1.0315129 1.0756078 1.1122400 1.1602070 1.2088786 1.2476347 1.3335251 1.3730218 1.4161074 1.4464828 1.5011989 1.5674403 1.5934404 1.6425597 1.6737094 1.7022800 1.7209624 1.8134402 1.8462551 1.8932447 1.9181235 1.9494989 1.9976336 2.0378921 2.0703255 2.1377713 2.1542235 2.2150635 2.2538228 2.2762506 2.3293438 2.3689273 2.4181530 2.4797430 2.5149505 2.5502074 2.5709095 2.6063262 2.6517068 2.6856808 2.7367958 2.7609516 2.8090018 2.8435693 2.8942973 2.9227203 2.9492109 2.9733805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.28571 314 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606482 -3.1602572 -3.1586951 -3.1578232 -3.1464057 -3.1458730 -3.1437255 -3.1427255 -3.1409882 -3.1407166 -3.1401754 -3.1398368 -0.0550107 0.0465675 0.1508771 0.2261334 0.3196216 0.3811205 0.4399877 0.4826939 0.4939706 0.5211703 0.5441375 0.5586834 0.5760016 0.5868318 0.5971879 0.6113686 0.6233150 0.6347653 0.6549007 0.6711255 0.6869890 0.6908350 0.7155381 0.7224675 0.7517246 0.7714239 0.8424260 0.8843273 0.9402057 0.9736321 1.0161296 1.0381539 1.0878002 1.1162964 1.1449772 1.2064195 1.2703569 1.3519090 1.3910765 1.4203629 1.4594287 1.4998767 1.5665433 1.6101066 1.6171643 1.6479827 1.7060718 1.7222764 1.8128083 1.8461648 1.8590707 1.9232508 1.9460989 1.9934743 2.0264493 2.0503484 2.1234281 2.1527492 2.2259298 2.2494547 2.2572788 2.3106403 2.3567582 2.4155585 2.4762626 2.5198288 2.5440701 2.5738796 2.6072517 2.6561639 2.6994822 2.7476299 2.7682035 2.8198072 2.8475158 2.8846691 2.9252786 2.9462449 2.9826366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.33333 315 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605709 -3.1602140 -3.1586983 -3.1579599 -3.1463425 -3.1458622 -3.1437744 -3.1429277 -3.1409380 -3.1407149 -3.1400713 -3.1397979 -0.0410075 0.0526011 0.1343106 0.2084392 0.3245589 0.3817722 0.4374277 0.4801066 0.4967257 0.5226299 0.5359754 0.5532927 0.5785657 0.5879398 0.6001361 0.6130581 0.6275029 0.6388599 0.6571125 0.6708918 0.6824836 0.6866660 0.7139156 0.7188384 0.7552550 0.7739466 0.8348334 0.8729126 0.9463232 0.9773800 1.0245984 1.0456218 1.0986034 1.1300015 1.1441975 1.1969840 1.2945481 1.3641639 1.3862707 1.4345149 1.4660684 1.5122865 1.5511237 1.5895365 1.6070705 1.6632508 1.7007222 1.7383259 1.8107769 1.8217732 1.8465931 1.9249485 1.9401876 1.9758283 2.0249500 2.0472201 2.1001450 2.1555912 2.2271078 2.2439912 2.2499362 2.2912191 2.3431262 2.4180805 2.4657399 2.5061404 2.5554438 2.5774321 2.6156984 2.6570818 2.7054360 2.7391551 2.7842813 2.8171952 2.8726250 2.8888245 2.9235252 2.9439653 2.9917357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6699.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1791.724 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.38095 316 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604886 -3.1601988 -3.1586671 -3.1581041 -3.1462664 -3.1458813 -3.1437743 -3.1431260 -3.1408904 -3.1407244 -3.1399786 -3.1397754 -0.0252713 0.0527773 0.1249071 0.1895226 0.3325528 0.3794831 0.4380703 0.4748423 0.5004765 0.5217766 0.5307813 0.5474590 0.5813605 0.5893105 0.6018392 0.6130649 0.6320284 0.6435462 0.6581216 0.6698431 0.6789701 0.6831518 0.7127594 0.7160698 0.7596469 0.7759481 0.8295640 0.8607567 0.9508753 0.9765293 1.0277139 1.0572725 1.1015694 1.1427154 1.1674059 1.1930156 1.3126571 1.3505628 1.3841478 1.4301940 1.4851798 1.5249530 1.5330143 1.5862991 1.5992158 1.6787801 1.6961468 1.7627656 1.7861324 1.8032855 1.8482136 1.9134913 1.9362363 1.9652424 2.0076425 2.0679763 2.0817491 2.1584256 2.2145527 2.2296183 2.2502302 2.2874752 2.3308528 2.4218834 2.4483279 2.4965258 2.5588874 2.5944802 2.6187498 2.6617462 2.7037359 2.7281445 2.7919077 2.8166764 2.8757324 2.9062441 2.9256050 2.9544918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3538.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.42857 317 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604034 -3.1602126 -3.1586028 -3.1582484 -3.1461794 -3.1459289 -3.1437217 -3.1433122 -3.1408435 -3.1407425 -3.1398973 -3.1397743 -0.0081015 0.0436493 0.1267492 0.1706128 0.3424717 0.3732297 0.4428227 0.4677250 0.5041756 0.5169637 0.5311029 0.5420194 0.5843188 0.5900700 0.6032901 0.6114847 0.6368845 0.6469448 0.6582595 0.6674216 0.6776305 0.6806130 0.7121408 0.7141064 0.7646313 0.7761649 0.8282237 0.8491208 0.9553487 0.9720497 1.0324354 1.0570683 1.1111242 1.1502464 1.1830847 1.2190954 1.3099350 1.3260260 1.3887105 1.4131347 1.5000564 1.5109450 1.5527082 1.5922682 1.6104112 1.6612436 1.7027751 1.7545778 1.7900691 1.8008942 1.8506535 1.8961181 1.9249818 1.9597972 2.0036966 2.0502882 2.1081938 2.1625018 2.2009245 2.2059768 2.2476713 2.2947694 2.3241439 2.4058840 2.4512216 2.4937866 2.5598136 2.6001213 2.6220610 2.6623948 2.7062615 2.7272208 2.7946645 2.8109858 2.8722451 2.8956415 2.9527460 2.9720169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6573.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1769.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.38095 0.47619 318 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603246 -3.1602580 -3.1585069 -3.1583852 -3.1460896 -3.1460038 -3.1436217 -3.1434832 -3.1408040 -3.1407699 -3.1398349 -3.1397943 0.0099854 0.0279761 0.1374170 0.1528057 0.3533000 0.3639827 0.4504890 0.4592858 0.5078318 0.5119540 0.5337002 0.5373855 0.5871391 0.5892884 0.6056313 0.6086944 0.6418815 0.6460640 0.6602315 0.6639193 0.6779416 0.6789961 0.7121328 0.7127997 0.7696639 0.7738818 0.8315943 0.8390014 0.9604220 0.9661713 1.0398904 1.0489327 1.1254274 1.1397206 1.2146324 1.2395151 1.2902770 1.3084798 1.3930789 1.4006794 1.5013459 1.5042341 1.5813669 1.5995723 1.6219018 1.6400824 1.7047626 1.7251650 1.8084464 1.8180238 1.8503489 1.8713044 1.9283722 1.9438313 2.0150887 2.0313617 2.1402259 2.1682063 2.1773363 2.1874533 2.2584544 2.2780637 2.3452626 2.3754887 2.4706378 2.4866439 2.5664478 2.5823023 2.6386925 2.6535523 2.7181903 2.7271154 2.7953669 2.8023716 2.8750969 2.8840195 2.9718533 2.9804308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1823.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.42857 0.19048 319 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607039 -3.1604646 -3.1584303 -3.1577900 -3.1464212 -3.1460959 -3.1432941 -3.1425715 -3.1410155 -3.1408108 -3.1402608 -3.1399968 -0.0582581 0.0075920 0.1989104 0.2412096 0.3299698 0.3672654 0.4542813 0.4784968 0.4943783 0.5137248 0.5589662 0.5626447 0.5747915 0.5840463 0.5937330 0.6012869 0.6184879 0.6284362 0.6534785 0.6654914 0.6944603 0.6970906 0.7220985 0.7285163 0.7499634 0.7625429 0.8666135 0.8927088 0.9252938 0.9433364 1.0074553 1.0160903 1.1011919 1.1316231 1.1639378 1.2105785 1.2311382 1.3198594 1.3458555 1.4081514 1.4528874 1.4870660 1.5375599 1.5913953 1.6688558 1.6865044 1.7252059 1.7478036 1.8114489 1.8586417 1.8873181 1.9280762 1.9733450 2.0004884 2.0490161 2.0790065 2.1177522 2.1334505 2.2125432 2.2435058 2.2938229 2.3267710 2.3654870 2.4028970 2.4840953 2.5056531 2.5504854 2.5727803 2.6037246 2.6401832 2.6709366 2.7150410 2.7868370 2.8248680 2.8549037 2.9134643 2.9339975 2.9433912 2.9576274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.42857 0.23810 320 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606408 -3.1603916 -3.1584856 -3.1578893 -3.1463776 -3.1460383 -3.1434329 -3.1427543 -3.1409686 -3.1407802 -3.1401640 -3.1399262 -0.0484725 0.0159874 0.1819092 0.2269451 0.3276277 0.3667691 0.4523957 0.4789763 0.4951649 0.5141412 0.5544817 0.5606168 0.5755722 0.5845466 0.5967425 0.6063365 0.6215391 0.6309270 0.6557059 0.6664680 0.6906454 0.6930840 0.7187851 0.7241061 0.7520969 0.7646660 0.8587960 0.8859976 0.9343409 0.9550381 1.0110621 1.0270035 1.0948098 1.1281919 1.1514459 1.2230907 1.2567472 1.3381165 1.3505588 1.4287608 1.4568245 1.4842524 1.5664987 1.5871661 1.6376888 1.6790844 1.7156025 1.7309453 1.8135332 1.8550151 1.8821362 1.9097426 1.9691743 2.0000557 2.0347798 2.0601727 2.1131805 2.1267449 2.2131070 2.2436495 2.2803073 2.3190772 2.3560255 2.3889906 2.4893080 2.5104805 2.5487882 2.5693418 2.6140625 2.6540783 2.6958202 2.7358680 2.7667742 2.8293888 2.8349341 2.9054982 2.9281881 2.9513212 2.9716630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.42857 0.28571 321 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605675 -3.1603210 -3.1585408 -3.1580031 -3.1463216 -3.1459869 -3.1435617 -3.1429477 -3.1409245 -3.1407595 -3.1400683 -3.1398636 -0.0367208 0.0255825 0.1625412 0.2096177 0.3296592 0.3689155 0.4479891 0.4763447 0.4979703 0.5158329 0.5470751 0.5559797 0.5774158 0.5851753 0.6007087 0.6104039 0.6257291 0.6348827 0.6576458 0.6672127 0.6860725 0.6886707 0.7158179 0.7199222 0.7551479 0.7675409 0.8487289 0.8751478 0.9439557 0.9640998 1.0231417 1.0402028 1.0929707 1.1195347 1.1517084 1.2264543 1.2845904 1.3495092 1.3662293 1.4307902 1.4637218 1.4887864 1.5731124 1.6055176 1.6087707 1.6590784 1.7020036 1.7330044 1.8136593 1.8507559 1.8642754 1.9057356 1.9596478 1.9976122 2.0252811 2.0382685 2.0951561 2.1343854 2.2217226 2.2384544 2.2700978 2.3014639 2.3418425 2.3853161 2.4879999 2.5138216 2.5527352 2.5796637 2.6066996 2.6581557 2.7135217 2.7435078 2.7794679 2.8143796 2.8446572 2.8905605 2.9324826 2.9477665 2.9835105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1805.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.42857 0.33333 322 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604868 -3.1602578 -3.1585844 -3.1581246 -3.1462543 -3.1459483 -3.1436613 -3.1431357 -3.1408826 -3.1407468 -3.1399778 -3.1398115 -0.0231735 0.0354958 0.1431099 0.1903947 0.3351778 0.3722765 0.4428831 0.4713399 0.5017114 0.5180036 0.5390017 0.5498223 0.5796773 0.5861814 0.6041101 0.6129218 0.6309342 0.6399464 0.6587934 0.6678126 0.6811297 0.6842579 0.7134065 0.7164336 0.7590922 0.7710262 0.8389470 0.8629229 0.9507444 0.9702432 1.0324737 1.0508432 1.0975696 1.1242807 1.1613158 1.2223608 1.3081278 1.3569445 1.3749510 1.4258693 1.4666568 1.4990579 1.5665351 1.5899927 1.6239165 1.6523103 1.6922033 1.7429444 1.8068697 1.8307908 1.8541522 1.9092117 1.9439594 1.9842273 2.0126290 2.0362240 2.0820547 2.1428263 2.2186497 2.2313827 2.2652689 2.2872981 2.3286447 2.3949368 2.4811350 2.5055586 2.5624030 2.5858633 2.6056231 2.6552482 2.7179073 2.7299906 2.8008700 2.8163910 2.8628873 2.8859162 2.9305737 2.9504207 2.9941397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 3538.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14286 0.42857 0.38095 323 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604036 -3.1602126 -3.1586037 -3.1582471 -3.1461795 -3.1459299 -3.1437206 -3.1433123 -3.1408420 -3.1407426 -3.1398976 -3.1397748 -0.0081044 0.0436435 0.1267313 0.1705835 0.3430709 0.3747732 0.4391174 0.4647507 0.5054857 0.5198856 0.5318526 0.5434287 0.5821190 0.5873486 0.6064829 0.6140346 0.6363532 0.6456371 0.6586222 0.6680702 0.6766491 0.6803001 0.7115968 0.7137948 0.7637885 0.7745684 0.8308959 0.8508689 0.9558696 0.9732718 1.0307218 1.0563560 1.1079005 1.1509787 1.1773615 1.2157775 1.3208625 1.3516373 1.3745507 1.4101108 1.4817071 1.5068846 1.5570050 1.5971502 1.6128289 1.6628190 1.6963213 1.7584419 1.7823748 1.8146171 1.8482040 1.9104052 1.9282882 1.9705950 1.9949027 2.0339180 2.0900713 2.1487683 2.2073974 2.2203347 2.2500936 2.2884947 2.3317752 2.4096166 2.4659348 2.4921954 2.5570573 2.5977237 2.6109799 2.6536695 2.7104767 2.7262187 2.8107853 2.8204825 2.8633166 2.8951253 2.9328984 2.9615238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3549.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14286 0.42857 0.42857 324 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603253 -3.1601978 -3.1585927 -3.1583670 -3.1461041 -3.1459395 -3.1437320 -3.1434731 -3.1408094 -3.1407479 -3.1398335 -3.1397589 0.0080013 0.0456983 0.1183847 0.1514314 0.3522325 0.3741286 0.4387374 0.4571242 0.5090286 0.5196800 0.5281418 0.5376588 0.5845546 0.5881225 0.6083021 0.6137071 0.6416609 0.6512301 0.6567483 0.6666294 0.6742290 0.6773166 0.7104874 0.7119035 0.7688711 0.7769635 0.8260913 0.8399509 0.9606266 0.9729721 1.0297203 1.0492617 1.1310838 1.1711555 1.2019222 1.2181149 1.3137545 1.3270921 1.3794976 1.3923932 1.4929971 1.5224545 1.5518398 1.6056583 1.6173932 1.6538366 1.7111989 1.7536517 1.7753911 1.8036770 1.8481410 1.8976660 1.9204487 1.9561338 1.9897238 2.0218725 2.1131411 2.1536727 2.1923870 2.2010637 2.2462422 2.2872521 2.3486592 2.4249727 2.4401623 2.4831080 2.5553958 2.5902102 2.6196698 2.6521522 2.7141547 2.7337502 2.8041940 2.8196210 2.8617132 2.8907251 2.9482698 2.9731358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8177.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8177.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4672.655 Mflops Seclr4(Backtransform (CPU)) : 0.010 3526.884 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14286 0.42857 0.47619 325 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602583 -3.1602133 -3.1585465 -3.1584675 -3.1460316 -3.1459747 -3.1436903 -3.1436017 -3.1407816 -3.1407610 -3.1397866 -3.1397624 0.0241685 0.0381893 0.1219064 0.1343916 0.3614828 0.3693577 0.4425227 0.4492599 0.5125279 0.5162880 0.5294440 0.5329283 0.5866480 0.5879465 0.6102078 0.6122082 0.6468930 0.6516454 0.6579642 0.6627971 0.6743282 0.6754754 0.7102048 0.7107021 0.7736151 0.7767224 0.8261375 0.8312153 0.9654233 0.9699051 1.0330158 1.0401031 1.1527385 1.1680508 1.2288528 1.2392985 1.2899396 1.3008890 1.3817332 1.3850345 1.5038790 1.5180843 1.5707221 1.5958061 1.6338753 1.6486317 1.7131918 1.7293867 1.7907089 1.8047279 1.8532450 1.8744829 1.9250751 1.9395762 1.9968400 2.0088245 2.1389299 2.1574165 2.1752013 2.1816244 2.2585982 2.2758830 2.3735358 2.4033278 2.4509397 2.4700869 2.5611286 2.5739452 2.6310657 2.6431073 2.7300424 2.7399145 2.7981398 2.8073337 2.8691790 2.8801802 2.9637959 2.9739919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.19048 326 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606290 -3.1605474 -3.1582171 -3.1580025 -3.1463334 -3.1462230 -3.1430556 -3.1428132 -3.1409448 -3.1408759 -3.1401534 -3.1400657 -0.0376825 -0.0156236 0.2127038 0.2271220 0.3409464 0.3538230 0.4633158 0.4717280 0.5004333 0.5074244 0.5602372 0.5615337 0.5776682 0.5811517 0.5964847 0.5992382 0.6211307 0.6248822 0.6576024 0.6614997 0.6946964 0.6955732 0.7239710 0.7260899 0.7534714 0.7577788 0.8770101 0.8862859 0.9272634 0.9331216 1.0084228 1.0112984 1.1238192 1.1372451 1.1695374 1.1938510 1.2520012 1.2848157 1.3766352 1.4039447 1.4574412 1.4654023 1.5542871 1.5796487 1.6705755 1.6839507 1.7432880 1.7516795 1.8188549 1.8392834 1.8969796 1.9139724 2.0001756 2.0067083 2.0481571 2.0668567 2.1008852 2.1085937 2.2207870 2.2331990 2.2999032 2.3126156 2.3691943 2.3827544 2.4898921 2.4972577 2.5567491 2.5640677 2.6163496 2.6299577 2.6797530 2.6947546 2.8144347 2.8349512 2.8689850 2.8974125 2.9286297 2.9355193 2.9979823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6827.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8534.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4708.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 3629.025 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.23810 327 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605614 -3.1604766 -3.1582920 -3.1580917 -3.1462813 -3.1461674 -3.1432178 -3.1429893 -3.1409048 -3.1408409 -3.1400665 -3.1399870 -0.0282123 -0.0065884 0.1961598 0.2114485 0.3394941 0.3529232 0.4618400 0.4710141 0.5012543 0.5078930 0.5567122 0.5587216 0.5781895 0.5814568 0.6003103 0.6037135 0.6245211 0.6280958 0.6592907 0.6627754 0.6907175 0.6915524 0.7201464 0.7219032 0.7558268 0.7601096 0.8680132 0.8773966 0.9388238 0.9456866 1.0153083 1.0209180 1.1085697 1.1218214 1.1768672 1.2078757 1.2776572 1.3077305 1.3752261 1.4090949 1.4701712 1.4768561 1.5706565 1.5829451 1.6420294 1.6611153 1.7347346 1.7429322 1.8180005 1.8373706 1.8876519 1.8997169 1.9944695 2.0065541 2.0365555 2.0505088 2.0926907 2.1000931 2.2220531 2.2335999 2.2933383 2.3082026 2.3525853 2.3649312 2.4972984 2.5043787 2.5529239 2.5606944 2.6319571 2.6475089 2.7058452 2.7187850 2.7880245 2.8119437 2.8625522 2.8922899 2.9303122 2.9407841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3572.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.28571 328 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604832 -3.1603984 -3.1583696 -3.1581877 -3.1462197 -3.1461058 -3.1433728 -3.1431649 -3.1408661 -3.1408097 -3.1399799 -3.1399104 -0.0169095 0.0040582 0.1768896 0.1928617 0.3419982 0.3554434 0.4573974 0.4671643 0.5038938 0.5099742 0.5501710 0.5531476 0.5796330 0.5824057 0.6045148 0.6079508 0.6291938 0.6327171 0.6606434 0.6638360 0.6861105 0.6870392 0.7166273 0.7179913 0.7590923 0.7633252 0.8566788 0.8656896 0.9490925 0.9558198 1.0305518 1.0370363 1.0976871 1.1074559 1.1861635 1.2172641 1.3042726 1.3315891 1.3736016 1.4049129 1.4770037 1.4860128 1.5849310 1.5946060 1.6188384 1.6455139 1.7125819 1.7332121 1.8222594 1.8422258 1.8752766 1.8872352 1.9817687 1.9987156 2.0229389 2.0296665 2.0873426 2.1081589 2.2235496 2.2297221 2.2892110 2.2969351 2.3374057 2.3553529 2.4978895 2.5064659 2.5614574 2.5711611 2.6297294 2.6506457 2.7205974 2.7286725 2.7927944 2.8040953 2.8610833 2.8820759 2.9326263 2.9389365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.33333 329 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604032 -3.1603246 -3.1584460 -3.1582894 -3.1461553 -3.1460506 -3.1435114 -3.1433346 -3.1408325 -3.1407879 -3.1399033 -3.1398474 -0.0040267 0.0158806 0.1566532 0.1728098 0.3474232 0.3602187 0.4514213 0.4613205 0.5071859 0.5126697 0.5426166 0.5462494 0.5814561 0.5837395 0.6080461 0.6111877 0.6347354 0.6382521 0.6613562 0.6645781 0.6812091 0.6823669 0.7136514 0.7146933 0.7631870 0.7672852 0.8453876 0.8535577 0.9562246 0.9628308 1.0414390 1.0488440 1.1000785 1.1098960 1.1961672 1.2230241 1.3214514 1.3445204 1.3762999 1.3999620 1.4763174 1.4881073 1.5910562 1.5978442 1.6214411 1.6400328 1.6982285 1.7257789 1.8209771 1.8359047 1.8636523 1.8824333 1.9648088 1.9869008 2.0011539 2.0156038 2.0948287 2.1204490 2.2179639 2.2225262 2.2742330 2.2831689 2.3379145 2.3659404 2.4926990 2.5011997 2.5738819 2.5842425 2.6167513 2.6405194 2.7195738 2.7221697 2.8152293 2.8198009 2.8632254 2.8743995 2.9351018 2.9428531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7584.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1769.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.38095 330 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603246 -3.1602583 -3.1585068 -3.1583850 -3.1460894 -3.1460037 -3.1436206 -3.1434825 -3.1408031 -3.1407694 -3.1398371 -3.1397962 0.0099796 0.0279687 0.1373874 0.1527700 0.3545662 0.3657458 0.4452803 0.4544353 0.5104804 0.5153742 0.5354586 0.5394117 0.5834251 0.5852229 0.6105686 0.6132646 0.6404689 0.6441206 0.6612178 0.6649156 0.6766002 0.6780108 0.7114005 0.7121933 0.7679278 0.7716907 0.8353377 0.8422126 0.9615382 0.9676459 1.0380394 1.0475538 1.1208871 1.1360544 1.2077130 1.2265845 1.3227472 1.3394515 1.3778987 1.3912271 1.4824903 1.4911958 1.5899909 1.6056515 1.6215633 1.6371737 1.7063724 1.7321415 1.7988064 1.8144892 1.8626839 1.8864779 1.9463843 1.9698909 1.9865589 2.0054827 2.1086657 2.1307509 2.2076238 2.2124933 2.2575377 2.2730759 2.3562305 2.3856130 2.4817394 2.4892929 2.5645837 2.5817891 2.6213799 2.6372751 2.7167602 2.7244496 2.8222089 2.8289171 2.8610084 2.8772765 2.9416522 2.9534341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 626 128 allocate hpanel 1.2 MB dimensions 626 128 allocate spanelus 1.2 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 626 4 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) 84 allocate YL 0.6 MB dimensions 15 626 4 allocate phsc 0.0 MB dimensions 626 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 10902.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7548.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4845.716 Mflops Seclr4(Backtransform (CPU)) : 0.020 1763.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.42857 331 MATRIX SIZE 626 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602588 -3.1602139 -3.1585462 -3.1584671 -3.1460321 -3.1459752 -3.1436893 -3.1436011 -3.1407811 -3.1407609 -3.1397880 -3.1397635 0.0241654 0.0381855 0.1218985 0.1343819 0.3620751 0.3701348 0.4405617 0.4474509 0.5135753 0.5176665 0.5297980 0.5335064 0.5852479 0.5864500 0.6122076 0.6141387 0.6458406 0.6496739 0.6598784 0.6641108 0.6732495 0.6746711 0.7099377 0.7104664 0.7727744 0.7757064 0.8276850 0.8325729 0.9659469 0.9705455 1.0324325 1.0396503 1.1504878 1.1661754 1.2227305 1.2313070 1.3097779 1.3181470 1.3722865 1.3781548 1.4973478 1.5100758 1.5779613 1.6013846 1.6303742 1.6409731 1.7247410 1.7442232 1.7751836 1.7911298 1.8619580 1.8810709 1.9370030 1.9594239 1.9763806 1.9952408 2.1240967 2.1390752 2.1914985 2.1955034 2.2569667 2.2733144 2.3788249 2.4070214 2.4584669 2.4726022 2.5552437 2.5682022 2.6283824 2.6393350 2.7268424 2.7359830 2.8115537 2.8209876 2.8636347 2.8784029 2.9517165 2.9624118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1769.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.14286 0.47619 0.47619 332 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602145 -3.1601988 -3.1585547 -3.1585270 -3.1459909 -3.1459703 -3.1437094 -3.1436809 -3.1407660 -3.1407604 -3.1397600 -3.1397514 0.0363542 0.0421192 0.1149879 0.1202451 0.3682870 0.3713114 0.4390971 0.4417417 0.5164393 0.5183762 0.5272669 0.5291054 0.5865529 0.5869803 0.6133023 0.6140241 0.6505746 0.6531654 0.6585120 0.6613419 0.6721691 0.6727884 0.7092988 0.7094945 0.7765985 0.7777913 0.8241070 0.8259490 0.9693995 0.9711611 1.0302748 1.0329681 1.1739223 1.1814202 1.2433477 1.2447953 1.2864168 1.2895915 1.3675684 1.3701486 1.5170315 1.5276052 1.5663758 1.5807582 1.6474350 1.6527815 1.7268750 1.7341875 1.7792469 1.7862865 1.8567618 1.8649021 1.9424219 1.9539912 1.9736662 1.9836022 2.1395995 2.1460639 2.1754422 2.1780647 2.2671231 2.2743015 2.4023017 2.4268211 2.4312802 2.4513285 2.5549941 2.5595596 2.6310068 2.6352470 2.7454696 2.7510100 2.7981548 2.8039270 2.8687966 2.8742560 2.9616870 2.9660701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1788.737 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.19048 333 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1608855 -3.1601824 -3.1592088 -3.1570462 -3.1465311 -3.1455159 -3.1441656 -3.1416219 -3.1412944 -3.1408759 -3.1405594 -3.1399208 -0.1241159 0.1069027 0.1590399 0.2542953 0.3453373 0.4038262 0.4217368 0.4638522 0.5094596 0.5325098 0.5569560 0.5625743 0.5731608 0.5782689 0.5792481 0.6038787 0.6147775 0.6219461 0.6465506 0.6918846 0.6968221 0.7126512 0.7143692 0.7375055 0.7517526 0.7833025 0.8314259 0.8955746 0.9236038 0.9689249 1.0255063 1.0463547 1.0487845 1.0737801 1.1259520 1.1857450 1.2464501 1.3144321 1.3481417 1.3522722 1.3705403 1.5325302 1.5770456 1.6169289 1.6268188 1.6336005 1.7233205 1.7295916 1.8063962 1.8501120 1.8655512 1.9267543 2.0014325 2.0321466 2.0553430 2.1401820 2.1867145 2.2651022 2.2817976 2.2983285 2.3396534 2.4202767 2.4211687 2.4378775 2.4834833 2.5192041 2.5275175 2.6035481 2.6167407 2.6273932 2.6409052 2.6997625 2.7332797 2.7672658 2.7948680 2.8547753 2.9133980 2.9532686 2.9797235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1794.447 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.23810 334 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608656 -3.1601801 -3.1591251 -3.1571720 -3.1465468 -3.1455552 -3.1441053 -3.1418230 -3.1412347 -3.1407492 -3.1405684 -3.1398955 -0.1136236 0.0978442 0.1570005 0.2523796 0.3331683 0.3985432 0.4302689 0.4633059 0.5085770 0.5311740 0.5553440 0.5641819 0.5735154 0.5793421 0.5808754 0.6057065 0.6186319 0.6246148 0.6463216 0.6874029 0.6959075 0.7081188 0.7142765 0.7361177 0.7488054 0.7811791 0.8331761 0.8982614 0.9239745 0.9786283 1.0208048 1.0340068 1.0492602 1.0860836 1.1349614 1.1900990 1.2532809 1.3210597 1.3403833 1.3537023 1.3951675 1.5498704 1.5889706 1.6129446 1.6305014 1.6567363 1.6992137 1.7311509 1.8014943 1.8279131 1.8629244 1.9318210 1.9734477 2.0154527 2.0651625 2.1093899 2.1700604 2.2456912 2.2753260 2.3057889 2.3301761 2.4010247 2.4115557 2.4510841 2.4758046 2.5105589 2.5361499 2.5920697 2.6129293 2.6229987 2.6474339 2.6989961 2.7329031 2.7632997 2.8152830 2.8544977 2.9180161 2.9687719 2.9869234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.28571 335 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608342 -3.1602034 -3.1590060 -3.1573230 -3.1465408 -3.1456437 -3.1439928 -3.1420350 -3.1411751 -3.1406522 -3.1405505 -3.1398847 -0.1009277 0.0814312 0.1605047 0.2526978 0.3207019 0.3917798 0.4385631 0.4653434 0.5060272 0.5276644 0.5546909 0.5638960 0.5739518 0.5805620 0.5846432 0.6067036 0.6201671 0.6281510 0.6468819 0.6819938 0.6948338 0.7035989 0.7151318 0.7337555 0.7470969 0.7777712 0.8363003 0.9003404 0.9244589 0.9899237 1.0095160 1.0284922 1.0462607 1.1075701 1.1452870 1.1949754 1.2565871 1.3063605 1.3477028 1.3663087 1.4293510 1.5363108 1.5885274 1.6155258 1.6438480 1.6661149 1.6890147 1.7332881 1.7982687 1.8138376 1.8763728 1.9334769 1.9469496 2.0057673 2.0598738 2.0906845 2.1578928 2.2162595 2.2687267 2.2992559 2.3142785 2.3781312 2.3939870 2.4435939 2.4838296 2.5046624 2.5425150 2.5864904 2.6016312 2.6262816 2.6694545 2.6944972 2.7409228 2.7703955 2.8386510 2.8580224 2.9187304 2.9676501 2.9882005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.33333 336 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607862 -3.1602529 -3.1588536 -3.1574910 -3.1465114 -3.1457648 -3.1438315 -3.1422586 -3.1411080 -3.1406651 -3.1404357 -3.1398868 -0.0861144 0.0604764 0.1683116 0.2515612 0.3121254 0.3821956 0.4470752 0.4698681 0.5021217 0.5224752 0.5550445 0.5628978 0.5742730 0.5824956 0.5881756 0.6064686 0.6202136 0.6309052 0.6489753 0.6763758 0.6936597 0.6998306 0.7164657 0.7308271 0.7470877 0.7736457 0.8411354 0.8994196 0.9247152 0.9811317 1.0136409 1.0343016 1.0460474 1.1254041 1.1578100 1.2025218 1.2481692 1.2983403 1.3600655 1.3868454 1.4493407 1.5158933 1.5736902 1.6140683 1.6467255 1.6814816 1.6956755 1.7370104 1.7911414 1.8144139 1.8947889 1.9271959 1.9338355 2.0007639 2.0381427 2.0861326 2.1544271 2.1849493 2.2503012 2.2786510 2.3039248 2.3584970 2.3799375 2.4231183 2.4901959 2.5042669 2.5408749 2.5846611 2.6000538 2.6330330 2.6695474 2.7115170 2.7561418 2.7863321 2.8363361 2.8822975 2.9289834 2.9593261 2.9777935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19048 0.19048 0.38095 337 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607233 -3.1603228 -3.1586764 -3.1576739 -3.1464587 -3.1458996 -3.1436350 -3.1424908 -3.1410357 -3.1407103 -3.1403101 -3.1399066 -0.0692951 0.0375870 0.1789221 0.2451789 0.3112491 0.3700673 0.4560467 0.4759355 0.4971215 0.5161991 0.5555887 0.5620411 0.5750443 0.5845414 0.5904211 0.6050409 0.6200243 0.6319819 0.6523479 0.6712503 0.6926129 0.6968791 0.7180682 0.7279692 0.7485866 0.7690935 0.8479396 0.8946735 0.9261938 0.9669292 1.0128219 1.0329056 1.0723312 1.1378988 1.1728811 1.2061595 1.2336678 1.3051377 1.3576312 1.4125718 1.4482556 1.5115255 1.5599195 1.5912902 1.6637091 1.6869259 1.7079480 1.7421130 1.7888301 1.8199100 1.8938537 1.9173603 1.9478243 1.9968591 2.0304464 2.0753293 2.1534787 2.1567461 2.2199502 2.2564489 2.3033612 2.3426904 2.3657176 2.4067753 2.4870168 2.4997268 2.5440000 2.5823303 2.6048414 2.6411281 2.6653221 2.7276296 2.7701866 2.8016638 2.8451107 2.9072623 2.9386936 2.9504629 2.9611968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.42857 338 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606540 -3.1604021 -3.1584840 -3.1578721 -3.1463836 -3.1460394 -3.1434239 -3.1427239 -3.1409686 -3.1407678 -3.1401947 -3.1399496 -0.0506147 0.0142968 0.1914434 0.2336402 0.3178405 0.3563929 0.4651658 0.4820481 0.4920178 0.5089977 0.5563867 0.5609398 0.5769179 0.5850397 0.5922875 0.6024630 0.6212583 0.6309090 0.6561980 0.6670349 0.6920023 0.6946263 0.7197264 0.7254394 0.7513277 0.7642906 0.8565712 0.8867186 0.9297754 0.9541670 1.0131391 1.0265004 1.1068762 1.1471463 1.1841046 1.2016047 1.2258008 1.3110681 1.3474555 1.4263729 1.4591019 1.4949568 1.5564175 1.5834398 1.6561763 1.6912863 1.7276879 1.7494561 1.7877198 1.8284738 1.8816582 1.8995004 1.9743469 2.0095168 2.0291020 2.0652807 2.1228850 2.1468439 2.2006503 2.2383085 2.3054723 2.3287308 2.3583054 2.3940000 2.4821369 2.4899101 2.5521788 2.5772344 2.6160361 2.6443568 2.6674543 2.7199467 2.7919895 2.8168697 2.8687333 2.9140090 2.9270834 2.9487665 2.9641120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.19048 0.47619 339 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605732 -3.1604879 -3.1582821 -3.1580765 -3.1462863 -3.1461698 -3.1431963 -3.1429617 -3.1408986 -3.1408308 -3.1400935 -3.1400116 -0.0302644 -0.0085043 0.2052511 0.2196706 0.3289547 0.3422976 0.4738331 0.4811410 0.4936832 0.5011611 0.5577106 0.5593842 0.5798318 0.5829833 0.5953376 0.5989974 0.6242677 0.6279585 0.6599833 0.6634979 0.6921173 0.6930120 0.7214404 0.7232990 0.7550938 0.7595260 0.8665136 0.8769169 0.9355817 0.9436771 1.0157627 1.0204161 1.1370038 1.1510229 1.1839122 1.1883944 1.2448123 1.2789524 1.3753805 1.4089806 1.4765682 1.4848800 1.5581660 1.5743993 1.6602395 1.6787289 1.7471405 1.7535460 1.7982584 1.8205210 1.8765176 1.8859019 1.9960484 2.0130107 2.0442712 2.0621827 2.1015034 2.1177147 2.2069456 2.2224507 2.3082221 2.3157844 2.3656636 2.3799354 2.4798433 2.4825823 2.5611413 2.5696740 2.6297084 2.6401209 2.6786730 2.6983332 2.8215650 2.8330728 2.8740669 2.8832818 2.9419299 2.9502954 2.9815781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.23810 340 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1608358 -3.1601575 -3.1590748 -3.1572951 -3.1465447 -3.1455665 -3.1440954 -3.1420144 -3.1411781 -3.1406359 -3.1405605 -3.1398703 -0.1032227 0.0945613 0.1515458 0.2482646 0.3217585 0.3922731 0.4390635 0.4611519 0.5076673 0.5312749 0.5535325 0.5644537 0.5738523 0.5796585 0.5829749 0.6084873 0.6209716 0.6269097 0.6468549 0.6844649 0.6947868 0.7047428 0.7128648 0.7334802 0.7473133 0.7799123 0.8321871 0.9024816 0.9220210 0.9884383 1.0167640 1.0331744 1.0559551 1.0901059 1.1435011 1.1964264 1.2524213 1.3217845 1.3500995 1.3741922 1.3893269 1.5694151 1.5913527 1.6250309 1.6385353 1.6559630 1.7018698 1.7168626 1.7897882 1.8098155 1.8606093 1.9361027 1.9473521 1.9999223 2.0686174 2.0843226 2.1513885 2.2435233 2.2630533 2.3056918 2.3242401 2.3886326 2.4142444 2.4481736 2.4586208 2.5172141 2.5284911 2.5939590 2.6058283 2.6124704 2.6570375 2.6991363 2.7289994 2.7759004 2.8294102 2.8565546 2.9240234 2.9835142 2.9944686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7620.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3588.894 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.28571 341 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607936 -3.1601616 -3.1589876 -3.1574410 -3.1465230 -3.1456235 -3.1440296 -3.1422235 -3.1411178 -3.1406062 -3.1404743 -3.1398522 -0.0906447 0.0836458 0.1512953 0.2466771 0.3103477 0.3853078 0.4449907 0.4637168 0.5051351 0.5290142 0.5511615 0.5636676 0.5757187 0.5796279 0.5866287 0.6100549 0.6215271 0.6297851 0.6488170 0.6806398 0.6932938 0.7004646 0.7132769 0.7301382 0.7470259 0.7776467 0.8323691 0.9030856 0.9226190 0.9956081 1.0162759 1.0304140 1.0578098 1.1082341 1.1540839 1.1980914 1.2523091 1.3166542 1.3564487 1.3802959 1.4223890 1.5551471 1.5874105 1.6332953 1.6436369 1.6582595 1.7007519 1.7206455 1.7832726 1.7968978 1.8711453 1.9220360 1.9425941 1.9925803 2.0402741 2.0797901 2.1444285 2.2236674 2.2540834 2.3003970 2.3089857 2.3644807 2.4001169 2.4294319 2.4745355 2.5095551 2.5314371 2.5880857 2.6017943 2.6211117 2.6703562 2.7025967 2.7343236 2.7902440 2.8472591 2.8626978 2.9255044 2.9787473 2.9984323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4642.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.33333 342 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607373 -3.1601986 -3.1588675 -3.1576060 -3.1464818 -3.1457223 -3.1439100 -3.1424451 -3.1410530 -3.1406353 -3.1403504 -3.1398501 -0.0759815 0.0659802 0.1570753 0.2436018 0.3031018 0.3759474 0.4499035 0.4699535 0.5015614 0.5237644 0.5504528 0.5620717 0.5773241 0.5808732 0.5896874 0.6097191 0.6212385 0.6327596 0.6519357 0.6762600 0.6915559 0.6967245 0.7144115 0.7268690 0.7479908 0.7745677 0.8344149 0.8967054 0.9269025 0.9885417 1.0222421 1.0420282 1.0576840 1.1262098 1.1688268 1.1965204 1.2524035 1.3075960 1.3653385 1.3945402 1.4530690 1.5268869 1.5751817 1.6203200 1.6469054 1.6747746 1.7053474 1.7297722 1.7750422 1.7985709 1.8757060 1.9125728 1.9453390 1.9960401 2.0120481 2.0704697 2.1478963 2.1917237 2.2489966 2.2783921 2.2917231 2.3464138 2.3848569 2.4065639 2.4851758 2.5025684 2.5389792 2.5829038 2.6035993 2.6356886 2.6705145 2.7176429 2.7463539 2.8114209 2.8391709 2.8868206 2.9356094 2.9651240 2.9901469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.38095 343 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606686 -3.1602584 -3.1587168 -3.1577843 -3.1464184 -3.1458458 -3.1437486 -3.1426728 -3.1409858 -3.1406780 -3.1402285 -3.1398659 -0.0593520 0.0448594 0.1669059 0.2354250 0.3035423 0.3639710 0.4563437 0.4769437 0.4972160 0.5166542 0.5508419 0.5602568 0.5785606 0.5836403 0.5910186 0.6072697 0.6218839 0.6349183 0.6554329 0.6719572 0.6900076 0.6938406 0.7157858 0.7240809 0.7501213 0.7707558 0.8388653 0.8868272 0.9325325 0.9774721 1.0222600 1.0507907 1.0752833 1.1398961 1.1836429 1.1951564 1.2523618 1.3018522 1.3642757 1.4152716 1.4661536 1.5143367 1.5609574 1.5978888 1.6503331 1.6908350 1.7104863 1.7351126 1.7684387 1.8092839 1.8693917 1.9099736 1.9495174 1.9948643 2.0138188 2.0597252 2.1516954 2.1615202 2.2291645 2.2456740 2.2891493 2.3353610 2.3635427 2.3929891 2.4803378 2.5034325 2.5465668 2.5794015 2.6128165 2.6476570 2.6730441 2.7281428 2.7609042 2.8227594 2.8420370 2.9070021 2.9375719 2.9604973 2.9773562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3646.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.42857 344 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605904 -3.1603324 -3.1585435 -3.1579712 -3.1463331 -3.1459772 -3.1435560 -3.1428988 -3.1409169 -3.1407300 -3.1401191 -3.1399001 -0.0409150 0.0225891 0.1792667 0.2227205 0.3109248 0.3502718 0.4643911 0.4824666 0.4930758 0.5088613 0.5519177 0.5581587 0.5805767 0.5863820 0.5911728 0.6031064 0.6245066 0.6348986 0.6588853 0.6683585 0.6891114 0.6916362 0.7171745 0.7218484 0.7533050 0.7664037 0.8457153 0.8758199 0.9390074 0.9660645 1.0252494 1.0447775 1.1057768 1.1500965 1.1823676 1.2101276 1.2451814 1.3018009 1.3543922 1.4306739 1.4682680 1.5072556 1.5643630 1.5845704 1.6424707 1.6844499 1.7273102 1.7447489 1.7639279 1.8186298 1.8647515 1.8923692 1.9620889 2.0012065 2.0242188 2.0615129 2.1266335 2.1569285 2.1987935 2.2251398 2.2893717 2.3230315 2.3514267 2.3852189 2.4756613 2.4965969 2.5564637 2.5772426 2.6256113 2.6522799 2.6821447 2.7273565 2.7778426 2.8177861 2.8648406 2.9081600 2.9276139 2.9672718 2.9787221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8575.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.020 1840.457 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.23810 0.47619 345 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605053 -3.1604181 -3.1583586 -3.1581657 -3.1462289 -3.1461087 -3.1433474 -3.1431261 -3.1408517 -3.1407881 -3.1400270 -3.1399531 -0.0208858 0.0004327 0.1932428 0.2080682 0.3224427 0.3360270 0.4730133 0.4805910 0.4948140 0.5012800 0.5536336 0.5558340 0.5832961 0.5859217 0.5937031 0.5982475 0.6284244 0.6323747 0.6622122 0.6653077 0.6891134 0.6900108 0.7185387 0.7200490 0.7573119 0.7617984 0.8545545 0.8648155 0.9466109 0.9556236 1.0306258 1.0374906 1.1303099 1.1465537 1.1927384 1.2106754 1.2516438 1.2791670 1.3738730 1.4074494 1.4879063 1.5024563 1.5669908 1.5771870 1.6461921 1.6666444 1.7368625 1.7447529 1.7836894 1.8093333 1.8670113 1.8761056 1.9782811 1.9931971 2.0460541 2.0686721 2.1099408 2.1349823 2.1950081 2.2092818 2.2925056 2.3041590 2.3606767 2.3743220 2.4776293 2.4859328 2.5660235 2.5730441 2.6388773 2.6490729 2.6957955 2.7133805 2.7995985 2.8175073 2.8702494 2.8867386 2.9471056 2.9697919 2.9856701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4892.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 1774.728 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19048 0.28571 0.23810 346 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607932 -3.1601621 -3.1589883 -3.1574405 -3.1465230 -3.1456237 -3.1440293 -3.1422237 -3.1411168 -3.1406058 -3.1404743 -3.1398531 -0.0906449 0.0836468 0.1512824 0.2466951 0.3103255 0.3859308 0.4430581 0.4648923 0.5045263 0.5292770 0.5522280 0.5641512 0.5735213 0.5813699 0.5861501 0.6104747 0.6211055 0.6298303 0.6486687 0.6806315 0.6933449 0.7005897 0.7130552 0.7300936 0.7470234 0.7773538 0.8330903 0.9030826 0.9223260 0.9966541 1.0151989 1.0308244 1.0576915 1.1070006 1.1532737 1.2032190 1.2446843 1.3264586 1.3501120 1.3842317 1.4190394 1.5540337 1.5899724 1.6288808 1.6483411 1.6646686 1.6864180 1.7215246 1.7876634 1.7997793 1.8716008 1.9206652 1.9424370 1.9917952 2.0440216 2.0780643 2.1424624 2.2220396 2.2546431 2.2961230 2.3085706 2.3663763 2.4033118 2.4401897 2.4635272 2.5087715 2.5341610 2.5833369 2.6082186 2.6178870 2.6801968 2.6878632 2.7391839 2.7932089 2.8508606 2.8617571 2.9192715 2.9762479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3560.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19048 0.28571 0.28571 347 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607411 -3.1601447 -3.1589413 -3.1575807 -3.1464891 -3.1456420 -3.1440199 -3.1424300 -3.1410572 -3.1406043 -3.1403642 -3.1398310 -0.0782207 0.0809244 0.1442663 0.2421079 0.3012938 0.3801203 0.4427598 0.4705607 0.5011770 0.5294878 0.5477798 0.5630558 0.5755810 0.5811883 0.5892693 0.6125456 0.6213351 0.6323460 0.6516980 0.6785055 0.6912081 0.6968720 0.7125065 0.7262576 0.7478292 0.7764354 0.8303605 0.8978471 0.9269518 1.0007623 1.0222093 1.0349520 1.0672942 1.1169577 1.1612538 1.2037459 1.2392973 1.3383577 1.3664318 1.3822696 1.4355092 1.5648021 1.5714227 1.6218571 1.6350755 1.6758955 1.6955308 1.7237267 1.7835151 1.7911220 1.8656794 1.9043330 1.9512555 1.9903216 2.0147354 2.0633429 2.1407451 2.2210444 2.2335606 2.2842943 2.3009300 2.3433040 2.3970542 2.4363120 2.4597708 2.5129073 2.5171462 2.5895129 2.6093171 2.6239504 2.6735831 2.7106050 2.7427459 2.8175949 2.8493896 2.8779535 2.9193674 2.9663625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.28571 0.33333 348 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606762 -3.1601583 -3.1588626 -3.1577388 -3.1464360 -3.1457065 -3.1439538 -3.1426470 -3.1409950 -3.1406248 -3.1402506 -3.1398223 -0.0637541 0.0699617 0.1445186 0.2349399 0.2975294 0.3723678 0.4432257 0.4778011 0.4968960 0.5264378 0.5453528 0.5606772 0.5786426 0.5813813 0.5917378 0.6115544 0.6224594 0.6357380 0.6551486 0.6756214 0.6886547 0.6934863 0.7128867 0.7229007 0.7495678 0.7748388 0.8293648 0.8872161 0.9343477 0.9969971 1.0321708 1.0441967 1.0768235 1.1293975 1.1737947 1.1938659 1.2483247 1.3335747 1.3751936 1.3939833 1.4620521 1.5396697 1.5642217 1.6065457 1.6256194 1.6901394 1.7107492 1.7232712 1.7745600 1.7998457 1.8511074 1.9043414 1.9547473 1.9828245 2.0061497 2.0504348 2.1441023 2.1885540 2.2359642 2.2697454 2.2782569 2.3260407 2.3847229 2.4141574 2.4633268 2.5074292 2.5301662 2.5912401 2.6080909 2.6414837 2.6714609 2.7253088 2.7528841 2.8327706 2.8472036 2.8967818 2.9302906 2.9520122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.28571 0.38095 349 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606004 -3.1601988 -3.1587463 -3.1579068 -3.1463620 -3.1458033 -3.1438357 -3.1428645 -3.1409311 -3.1406577 -3.1401402 -3.1398285 -0.0473782 0.0524673 0.1517740 0.2232011 0.3008666 0.3617341 0.4470830 0.4825981 0.4935725 0.5206608 0.5454185 0.5578039 0.5812374 0.5833860 0.5924543 0.6081316 0.6250812 0.6389025 0.6582757 0.6723159 0.6865808 0.6907448 0.7136695 0.7202557 0.7522820 0.7722986 0.8310871 0.8752848 0.9416401 0.9878027 1.0378280 1.0580197 1.0911684 1.1371806 1.1754588 1.2040275 1.2612144 1.3156469 1.3741121 1.4161210 1.4797319 1.5180158 1.5524480 1.5954032 1.6282560 1.6875487 1.7141366 1.7358416 1.7631389 1.8111089 1.8439256 1.9085513 1.9426828 1.9798440 2.0102699 2.0566355 2.1447889 2.1587024 2.2239954 2.2438277 2.2688076 2.3169406 2.3614372 2.3941680 2.4647965 2.5124711 2.5461137 2.5857973 2.6156505 2.6535999 2.6805063 2.7302851 2.7640393 2.8169836 2.8674780 2.9092324 2.9343459 2.9557090 2.9888779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.28571 0.42857 350 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605154 -3.1602607 -3.1586016 -3.1580833 -3.1462692 -3.1459186 -3.1436809 -3.1430796 -3.1408675 -3.1406985 -3.1400410 -3.1398511 -0.0292745 0.0320561 0.1632973 0.2084206 0.3096228 0.3488776 0.4539382 0.4793349 0.4962662 0.5141242 0.5468147 0.5547408 0.5833243 0.5871580 0.5916120 0.6033970 0.6290444 0.6399086 0.6609830 0.6693263 0.6856030 0.6885135 0.7145859 0.7182506 0.7558657 0.7687611 0.8358006 0.8635192 0.9490991 0.9770360 1.0444749 1.0619867 1.1078040 1.1416496 1.1766642 1.2283187 1.2660891 1.2988729 1.3658313 1.4282934 1.4757117 1.5170412 1.5557923 1.5911614 1.6292772 1.6700972 1.7128247 1.7487091 1.7602867 1.8106885 1.8526533 1.8979130 1.9393925 1.9827218 2.0164905 2.0775375 2.1220385 2.1571389 2.1990257 2.2167551 2.2712472 2.3165071 2.3332488 2.3773375 2.4733173 2.5132002 2.5595368 2.5808573 2.6265414 2.6563100 2.6984768 2.7308676 2.7725877 2.8021047 2.8746296 2.9038552 2.9435018 2.9711708 2.9821218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.28571 0.47619 351 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604285 -3.1603410 -3.1584383 -3.1582641 -3.1461614 -3.1460424 -3.1434967 -3.1432936 -3.1408081 -3.1407510 -3.1399596 -3.1398959 -0.0097023 0.0109519 0.1772879 0.1926593 0.3215572 0.3350660 0.4625165 0.4714800 0.5018179 0.5077946 0.5489807 0.5517063 0.5858201 0.5882333 0.5931236 0.5981330 0.6336507 0.6377917 0.6637809 0.6666297 0.6857161 0.6867775 0.7155439 0.7167205 0.7600699 0.7645232 0.8431733 0.8526260 0.9573112 0.9666399 1.0518593 1.0585500 1.1212875 1.1334380 1.2019735 1.2305267 1.2673670 1.2849168 1.3753911 1.4037913 1.4927271 1.5105317 1.5702070 1.5862800 1.6323679 1.6509150 1.7181992 1.7330655 1.7836250 1.8015506 1.8656869 1.8796402 1.9519229 1.9679694 2.0442366 2.0744106 2.1204060 2.1474922 2.1865864 2.1999244 2.2782491 2.2964708 2.3391394 2.3579080 2.4884025 2.5038338 2.5694557 2.5761200 2.6397089 2.6514660 2.7145211 2.7267517 2.7797597 2.7924177 2.8761161 2.8894854 2.9598411 2.9730581 2.9944369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.23810 352 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607373 -3.1601990 -3.1588671 -3.1576058 -3.1464817 -3.1457222 -3.1439091 -3.1424455 -3.1410522 -3.1406358 -3.1403503 -3.1398518 -0.0759820 0.0659791 0.1570452 0.2436107 0.3031395 0.3770908 0.4459732 0.4723935 0.4997190 0.5250148 0.5526258 0.5630607 0.5734559 0.5835416 0.5889159 0.6106271 0.6206676 0.6326144 0.6516125 0.6762475 0.6915159 0.6970444 0.7138983 0.7267363 0.7479289 0.7738493 0.8361611 0.8971924 0.9261537 0.9898925 1.0214819 1.0387035 1.0609031 1.1221225 1.1680677 1.2067405 1.2375389 1.3217797 1.3641477 1.3944099 1.4484889 1.5224739 1.5817641 1.6248659 1.6481498 1.6699812 1.6934205 1.7236493 1.7899579 1.8005298 1.8836605 1.9118490 1.9399204 1.9900956 2.0209047 2.0671244 2.1428356 2.1921509 2.2419858 2.2783028 2.2909689 2.3463160 2.3872298 2.4293214 2.4640596 2.5088462 2.5445803 2.5684072 2.6157321 2.6288821 2.6753118 2.7093098 2.7600190 2.8023618 2.8556101 2.8773665 2.9275840 2.9603697 2.9916877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.28571 353 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606762 -3.1601589 -3.1588622 -3.1577387 -3.1464361 -3.1457064 -3.1439538 -3.1426470 -3.1409942 -3.1406249 -3.1402519 -3.1398231 -0.0637548 0.0699610 0.1444959 0.2349269 0.2976048 0.3733185 0.4407094 0.4790586 0.4953948 0.5273813 0.5469605 0.5617070 0.5749850 0.5836024 0.5914765 0.6124336 0.6222071 0.6354540 0.6548585 0.6756285 0.6884388 0.6939384 0.7123531 0.7227944 0.7494758 0.7741127 0.8308484 0.8877717 0.9339828 0.9980389 1.0304154 1.0440866 1.0776313 1.1259865 1.1741916 1.1974290 1.2423317 1.3471849 1.3748360 1.3895834 1.4571908 1.5313740 1.5743553 1.6126327 1.6257809 1.6752779 1.7031799 1.7268741 1.7911726 1.7963805 1.8530203 1.9095540 1.9504939 1.9863559 2.0037385 2.0461246 2.1390500 2.1885086 2.2334842 2.2643876 2.2844416 2.3241407 2.3884567 2.4326145 2.4534234 2.5145332 2.5197368 2.5785114 2.6196226 2.6362987 2.6723365 2.7299703 2.7591389 2.8289498 2.8583908 2.8840526 2.9224493 2.9470952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.33333 354 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606031 -3.1601433 -3.1588257 -3.1578853 -3.1463720 -3.1457265 -3.1439471 -3.1428559 -3.1409344 -3.1406310 -3.1401503 -3.1398038 -0.0495449 0.0685571 0.1362713 0.2230690 0.2978191 0.3687178 0.4369748 0.4828293 0.4929363 0.5280034 0.5419077 0.5586823 0.5775016 0.5840772 0.5935829 0.6111989 0.6255663 0.6393298 0.6579957 0.6744436 0.6848721 0.6909021 0.7117321 0.7195131 0.7518302 0.7741639 0.8268526 0.8756138 0.9426385 1.0008779 1.0410247 1.0512820 1.0940441 1.1382184 1.1770476 1.1846963 1.2588828 1.3534451 1.3782844 1.4007115 1.4702273 1.5384139 1.5496780 1.5901431 1.6108234 1.6929878 1.7075535 1.7338484 1.7840295 1.8063324 1.8284650 1.9064413 1.9600829 1.9618747 2.0047370 2.0450850 2.1375196 2.1654192 2.2286860 2.2526190 2.2706164 2.3064978 2.3824290 2.4180114 2.4513785 2.5044671 2.5319071 2.5873145 2.6186643 2.6501758 2.6733479 2.7346407 2.7684356 2.8280102 2.8750458 2.9072702 2.9151349 2.9356984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.38095 355 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605223 -3.1601548 -3.1587554 -3.1580435 -3.1462907 -3.1457858 -3.1438884 -3.1430585 -3.1408775 -3.1406499 -3.1400531 -3.1398006 -0.0335081 0.0584334 0.1371998 0.2080494 0.3036064 0.3611881 0.4374706 0.4776344 0.4974712 0.5251088 0.5403563 0.5549775 0.5800761 0.5856065 0.5942769 0.6083809 0.6296924 0.6433746 0.6602969 0.6724740 0.6822946 0.6880492 0.7117028 0.7169821 0.7550229 0.7733063 0.8255364 0.8632703 0.9506055 0.9953824 1.0535660 1.0599219 1.1133624 1.1392987 1.1707424 1.2024123 1.2754716 1.3327066 1.3807853 1.4205383 1.4809357 1.5193864 1.5423853 1.5808469 1.6114546 1.6911167 1.7027819 1.7511601 1.7709733 1.8023283 1.8345358 1.9045734 1.9339880 1.9706974 1.9987304 2.0703480 2.1288394 2.1451175 2.2101243 2.2450585 2.2595272 2.2963760 2.3600823 2.4004480 2.4541264 2.5063425 2.5530936 2.5893811 2.6242101 2.6545312 2.6851377 2.7280330 2.7757772 2.8129017 2.8868013 2.9112850 2.9283541 2.9443336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.42857 356 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604351 -3.1601986 -3.1586492 -3.1582051 -3.1461943 -3.1458735 -3.1437782 -3.1432614 -3.1408209 -3.1406805 -3.1399684 -3.1398138 -0.0158693 0.0418219 0.1459846 0.1914621 0.3132622 0.3505401 0.4423472 0.4690893 0.5034091 0.5199740 0.5416943 0.5511370 0.5826458 0.5874587 0.5943883 0.6046014 0.6344411 0.6454620 0.6619059 0.6700533 0.6814778 0.6855277 0.7120111 0.7151019 0.7589339 0.7710594 0.8277010 0.8517044 0.9584971 0.9861140 1.0641907 1.0680997 1.1255180 1.1318949 1.1797502 1.2322164 1.2833960 1.3072595 1.3774247 1.4228423 1.4816155 1.5120116 1.5490228 1.5847653 1.6172259 1.6664374 1.7017838 1.7501228 1.7744410 1.7960790 1.8530662 1.8995307 1.9191979 1.9616099 2.0146823 2.0910827 2.1083952 2.1482747 2.1894277 2.2204771 2.2619427 2.3024265 2.3272924 2.3766804 2.4713008 2.5119453 2.5682830 2.5893631 2.6319267 2.6511774 2.6997429 2.7239127 2.7762662 2.8025651 2.8750576 2.9004892 2.9583988 2.9684923 2.9970815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1817.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.33333 0.47619 357 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603476 -3.1602665 -3.1585154 -3.1583653 -3.1460886 -3.1459774 -3.1436305 -3.1434541 -3.1407681 -3.1407209 -3.1398993 -3.1398460 0.0030297 0.0226174 0.1592074 0.1747893 0.3251819 0.3380447 0.4502341 0.4595770 0.5090546 0.5145040 0.5442628 0.5474878 0.5852150 0.5873060 0.5964009 0.6003357 0.6394734 0.6437855 0.6643041 0.6673376 0.6820504 0.6835019 0.7126578 0.7136885 0.7632484 0.7675058 0.8332426 0.8414992 0.9669539 0.9762429 1.0713654 1.0728559 1.1249847 1.1257948 1.2102377 1.2412078 1.2797189 1.2946225 1.3810276 1.4005543 1.4928895 1.5057585 1.5681567 1.5867139 1.6225920 1.6413241 1.7083299 1.7280122 1.7889882 1.7956980 1.8682683 1.8828587 1.9281627 1.9446167 2.0404133 2.0681511 2.1277534 2.1487840 2.1798126 2.1967750 2.2713850 2.2943807 2.3237928 2.3494941 2.4931835 2.5088333 2.5773430 2.5851806 2.6401627 2.6467296 2.7102779 2.7191733 2.7807510 2.7932391 2.8730397 2.8852135 2.9753480 2.9869030 2.9995396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.23810 358 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606694 -3.1602588 -3.1587162 -3.1577834 -3.1464182 -3.1458457 -3.1437479 -3.1426736 -3.1409852 -3.1406785 -3.1402287 -3.1398670 -0.0593532 0.0448564 0.1668572 0.2353836 0.3037463 0.3652549 0.4511431 0.4800517 0.4940014 0.5192536 0.5540857 0.5617395 0.5740867 0.5850242 0.5909798 0.6084976 0.6215775 0.6345366 0.6549740 0.6718689 0.6898748 0.6942600 0.7150568 0.7238447 0.7499127 0.7697404 0.8414515 0.8879754 0.9317047 0.9788577 1.0209300 1.0452182 1.0811985 1.1337015 1.1822210 1.2048198 1.2372041 1.3204626 1.3665809 1.4098974 1.4639608 1.5036371 1.5699373 1.6082682 1.6430063 1.6801664 1.7047124 1.7263064 1.7915186 1.8093007 1.8751035 1.9251168 1.9412965 1.9877150 2.0160352 2.0526293 2.1423210 2.1627059 2.2174702 2.2573638 2.2864834 2.3312247 2.3666674 2.4155530 2.4670534 2.5076505 2.5484595 2.5699579 2.6177918 2.6409030 2.6779668 2.7287030 2.7779466 2.8086404 2.8473847 2.8977908 2.9399374 2.9481103 2.9775885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1828.900 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.28571 359 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606005 -3.1601988 -3.1587459 -3.1579078 -3.1463625 -3.1458033 -3.1438358 -3.1428651 -3.1409303 -3.1406577 -3.1401409 -3.1398294 -0.0473798 0.0524633 0.1517285 0.2231409 0.3011491 0.3632235 0.4427750 0.4827191 0.4923265 0.5228769 0.5485838 0.5599532 0.5750328 0.5846076 0.5935881 0.6101654 0.6248927 0.6382328 0.6576954 0.6722653 0.6861886 0.6914824 0.7126447 0.7200102 0.7519360 0.7708900 0.8339619 0.8766290 0.9414644 0.9896902 1.0346413 1.0549332 1.0948626 1.1321984 1.1767161 1.2022734 1.2543856 1.3404309 1.3790364 1.4031101 1.4756458 1.5017415 1.5647561 1.6117833 1.6254669 1.6609292 1.7097363 1.7309991 1.7961334 1.8067914 1.8431894 1.9289345 1.9417953 1.9794528 2.0064308 2.0364198 2.1338853 2.1543824 2.2232660 2.2505627 2.2735833 2.3095995 2.3709158 2.4095959 2.4656124 2.5171058 2.5325205 2.5708997 2.6190353 2.6499541 2.6839885 2.7477854 2.7717892 2.8282115 2.8501450 2.8888956 2.9298853 2.9480390 2.9941590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.33333 360 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605215 -3.1601557 -3.1587555 -3.1580428 -3.1462905 -3.1457863 -3.1438873 -3.1430579 -3.1408765 -3.1406497 -3.1400535 -3.1398012 -0.0335096 0.0584307 0.1371777 0.2080123 0.3038149 0.3621323 0.4352359 0.4763825 0.4978796 0.5260538 0.5421994 0.5563672 0.5769268 0.5845838 0.5959951 0.6100590 0.6295830 0.6428061 0.6599607 0.6725568 0.6819098 0.6885088 0.7109825 0.7168579 0.7547238 0.7722898 0.8273079 0.8641245 0.9508735 0.9968513 1.0484967 1.0620486 1.1115442 1.1416859 1.1682857 1.1986034 1.2757092 1.3540054 1.3774183 1.4135945 1.4724785 1.5108301 1.5476099 1.5915153 1.6110818 1.6763582 1.7026117 1.7461526 1.7928476 1.8104439 1.8195107 1.9156310 1.9451863 1.9638458 2.0006646 2.0496991 2.1222499 2.1392241 2.2156109 2.2526762 2.2638324 2.2894986 2.3664070 2.4057431 2.4619235 2.5060957 2.5418753 2.5792956 2.6172597 2.6597698 2.6890282 2.7408683 2.7792536 2.8218650 2.8784883 2.8946625 2.9195391 2.9438640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.38095 361 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604366 -3.1601392 -3.1587311 -3.1581844 -3.1462059 -3.1458005 -3.1438882 -3.1432504 -3.1408239 -3.1406553 -3.1399721 -3.1397849 -0.0179398 0.0586816 0.1287730 0.1909026 0.3107424 0.3592643 0.4312884 0.4672768 0.5042728 0.5276365 0.5373052 0.5519911 0.5790546 0.5851463 0.5975152 0.6088002 0.6346579 0.6477170 0.6611372 0.6723866 0.6783732 0.6854329 0.7100485 0.7144236 0.7582685 0.7732615 0.8229527 0.8520588 0.9592609 0.9974519 1.0540938 1.0760896 1.1229220 1.1495671 1.1795969 1.1981578 1.2941630 1.3421390 1.3772543 1.4236209 1.4744011 1.5205337 1.5217295 1.5812831 1.6102250 1.6791214 1.7008244 1.7542684 1.7804459 1.8036906 1.8279380 1.9020627 1.9337782 1.9540255 2.0039699 2.0778528 2.1000351 2.1335279 2.1979850 2.2415705 2.2619437 2.2856219 2.3456249 2.4156168 2.4470293 2.4962020 2.5667281 2.5853678 2.6196310 2.6667679 2.6943768 2.7175300 2.7876088 2.8153678 2.8754233 2.9102497 2.9283294 2.9480878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.42857 362 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603503 -3.1601545 -3.1586734 -3.1583268 -3.1461123 -3.1458490 -3.1438373 -3.1434330 -3.1407772 -3.1406726 -3.1399011 -3.1397871 -0.0009783 0.0498362 0.1308516 0.1731904 0.3204930 0.3527598 0.4325446 0.4572391 0.5101054 0.5251833 0.5369842 0.5475199 0.5812686 0.5855802 0.5988059 0.6065665 0.6399178 0.6511581 0.6614132 0.6706307 0.6774352 0.6825861 0.7097944 0.7125642 0.7623799 0.7727819 0.8221003 0.8411332 0.9673605 0.9922588 1.0602064 1.0824045 1.1288425 1.1555093 1.1915730 1.2239670 1.3000182 1.3162932 1.3806699 1.4112775 1.4887108 1.5020169 1.5343806 1.5842299 1.6133282 1.6620009 1.7009610 1.7478351 1.7807562 1.7990320 1.8451374 1.8914280 1.9209245 1.9454599 2.0159552 2.0748339 2.1070368 2.1357055 2.1807779 2.2212859 2.2563821 2.3039123 2.3196335 2.3980204 2.4575809 2.4973431 2.5765177 2.5951780 2.6235935 2.6661479 2.6899841 2.7145878 2.7863488 2.8144349 2.8621716 2.8962312 2.9502626 2.9705604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.38095 0.47619 363 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602701 -3.1602029 -3.1585812 -3.1584627 -3.1460173 -3.1459255 -3.1437390 -3.1436015 -3.1407368 -3.1407014 -3.1398466 -3.1398078 0.0168483 0.0345200 0.1412963 0.1561775 0.3317105 0.3430124 0.4384487 0.4472242 0.5154180 0.5204655 0.5396807 0.5433355 0.5833906 0.5850065 0.6008365 0.6036698 0.6452392 0.6498392 0.6637255 0.6674657 0.6784689 0.6802631 0.7101689 0.7111377 0.7666524 0.7704057 0.8252770 0.8319402 0.9757103 0.9842901 1.0686621 1.0775130 1.1379398 1.1487327 1.2199379 1.2438917 1.2857663 1.3006570 1.3845725 1.3951764 1.4929611 1.4950735 1.5593998 1.5833645 1.6180904 1.6390242 1.7084012 1.7285483 1.7893914 1.7982230 1.8616705 1.8776001 1.9224057 1.9337637 2.0319430 2.0519240 2.1283351 2.1398365 2.1752881 2.1958243 2.2656488 2.2891722 2.3337623 2.3658643 2.4806693 2.4955232 2.5803943 2.5896340 2.6377129 2.6525772 2.6994482 2.7104270 2.7917507 2.8059259 2.8629799 2.8779177 2.9663963 2.9777572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1823.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.42857 0.23810 364 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605902 -3.1603332 -3.1585433 -3.1579709 -3.1463333 -3.1459771 -3.1435554 -3.1428991 -3.1409161 -3.1407298 -3.1401196 -3.1399003 -0.0409169 0.0225853 0.1791989 0.2226397 0.3113470 0.3514291 0.4584735 0.4824057 0.4921982 0.5126538 0.5558533 0.5604363 0.5756816 0.5842509 0.5936195 0.6050246 0.6242545 0.6344206 0.6583703 0.6681179 0.6890066 0.6919722 0.7163876 0.7214934 0.7528450 0.7653045 0.8487078 0.8776803 0.9384605 0.9671688 1.0230994 1.0405767 1.1109925 1.1462958 1.1777192 1.2119611 1.2389958 1.3260472 1.3490752 1.4289416 1.4651362 1.4941170 1.5750044 1.5942796 1.6318913 1.6748258 1.7128621 1.7429602 1.7904261 1.8204800 1.8654666 1.9059723 1.9740280 1.9936556 2.0190452 2.0450176 2.1261792 2.1337187 2.2046326 2.2386142 2.2872305 2.3188084 2.3535248 2.3991908 2.4732851 2.5009761 2.5494385 2.5750839 2.6256682 2.6502654 2.6864989 2.7346675 2.7820248 2.8234371 2.8479715 2.9012700 2.9297934 2.9519455 2.9793646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3623.265 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.42857 0.28571 365 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605161 -3.1602615 -3.1586013 -3.1580821 -3.1462689 -3.1459188 -3.1436800 -3.1430793 -3.1408658 -3.1406990 -3.1400422 -3.1398525 -0.0292780 0.0320498 0.1632286 0.2083273 0.3101938 0.3503862 0.4486825 0.4757491 0.4979658 0.5172573 0.5511654 0.5580735 0.5759606 0.5832366 0.5965557 0.6071822 0.6286286 0.6390350 0.6602638 0.6690755 0.6852652 0.6891232 0.7133332 0.7178001 0.7551103 0.7670509 0.8394311 0.8657711 0.9495188 0.9791581 1.0400461 1.0570131 1.1115346 1.1441795 1.1674312 1.2197688 1.2645537 1.3443279 1.3535864 1.4231206 1.4686778 1.4944619 1.5713242 1.6072445 1.6231835 1.6551912 1.6935808 1.7449518 1.7944408 1.8174891 1.8458707 1.9134034 1.9632396 1.9819781 2.0065738 2.0394352 2.1130419 2.1299690 2.2144786 2.2333391 2.2750711 2.3074706 2.3489492 2.3852653 2.4806822 2.5168246 2.5411843 2.5713567 2.6210048 2.6592525 2.7019669 2.7530538 2.7757189 2.8216493 2.8442350 2.8926390 2.9278166 2.9540192 2.9897834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.42857 0.33333 366 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604346 -3.1601994 -3.1586496 -3.1582048 -3.1461944 -3.1458742 -3.1437771 -3.1432616 -3.1408197 -3.1406811 -3.1399683 -3.1398149 -0.0158728 0.0418157 0.1459436 0.1913997 0.3137720 0.3518486 0.4387993 0.4663716 0.5045074 0.5216294 0.5449306 0.5538680 0.5771693 0.5828350 0.5993725 0.6084867 0.6339398 0.6443882 0.6615217 0.6700261 0.6810181 0.6859996 0.7108935 0.7147283 0.7581423 0.7693685 0.8306749 0.8535435 0.9594163 0.9882756 1.0570677 1.0691168 1.1183313 1.1436719 1.1693122 1.2206768 1.2893053 1.3539484 1.3609874 1.4199475 1.4632389 1.4966216 1.5565564 1.5990307 1.6209798 1.6556467 1.6889163 1.7479281 1.7918234 1.8124968 1.8359978 1.9066798 1.9513814 1.9694679 1.9996231 2.0509612 2.0952386 2.1277029 2.2060337 2.2371012 2.2796959 2.2833318 2.3444828 2.3812132 2.4812902 2.5144134 2.5498509 2.5757617 2.6121473 2.6622949 2.7108502 2.7378686 2.7916308 2.8090819 2.8678027 2.8900599 2.9247083 2.9505338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.42857 0.38095 367 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603500 -3.1601546 -3.1586734 -3.1583270 -3.1461123 -3.1458495 -3.1438369 -3.1434331 -3.1407765 -3.1406724 -3.1399010 -3.1397871 -0.0009805 0.0498322 0.1308355 0.1731663 0.3207940 0.3534764 0.4308938 0.4559737 0.5105331 0.5255673 0.5387143 0.5488774 0.5787305 0.5830025 0.6014561 0.6087894 0.6395053 0.6501505 0.6617724 0.6708861 0.6769641 0.6826709 0.7092333 0.7123346 0.7618534 0.7717672 0.8236810 0.8421357 0.9679997 0.9934910 1.0585131 1.0817089 1.1260439 1.1606249 1.1835024 1.2175057 1.3067404 1.3440840 1.3680850 1.4108656 1.4690333 1.4987472 1.5394140 1.5936906 1.6151951 1.6532012 1.7021237 1.7493385 1.7800355 1.8098569 1.8332789 1.8933946 1.9415597 1.9574687 2.0031699 2.0548191 2.0925282 2.1252594 2.1925462 2.2319424 2.2623278 2.2949239 2.3304839 2.4034162 2.4637089 2.4942691 2.5690793 2.5868815 2.6096530 2.6631747 2.7056113 2.7248728 2.7962728 2.8141677 2.8630865 2.8966549 2.9317144 2.9497330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 3572.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.42857 0.42857 368 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602701 -3.1601401 -3.1586666 -3.1584444 -3.1460299 -3.1458556 -3.1438476 -3.1435909 -3.1407400 -3.1406763 -3.1398474 -3.1397761 0.0149073 0.0518724 0.1230909 0.1550694 0.3298291 0.3525891 0.4272562 0.4454522 0.5159478 0.5282543 0.5340600 0.5438816 0.5803938 0.5832095 0.6030537 0.6080283 0.6449918 0.6555415 0.6604921 0.6704320 0.6747237 0.6795864 0.7083963 0.7105095 0.7659706 0.7732354 0.8196966 0.8321794 0.9759529 0.9939579 1.0581554 1.0790860 1.1441224 1.1776152 1.2077851 1.2214070 1.3079895 1.3202225 1.3743177 1.3925869 1.4831837 1.5067344 1.5289191 1.5919210 1.6114285 1.6500593 1.7076428 1.7409283 1.7789478 1.8106092 1.8340784 1.8795129 1.9341350 1.9514094 2.0077985 2.0432962 2.1093668 2.1258964 2.1786647 2.2133373 2.2563204 2.3022180 2.3346918 2.4237731 2.4384170 2.4827862 2.5692320 2.5902886 2.6204165 2.6644940 2.6963876 2.7294982 2.7891534 2.8228528 2.8495241 2.8868083 2.9428228 2.9609886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3549.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19048 0.42857 0.47619 369 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602024 -3.1601561 -3.1586228 -3.1585443 -3.1459515 -3.1458910 -3.1438060 -3.1437181 -3.1407094 -3.1406888 -3.1398053 -3.1397826 0.0308138 0.0445544 0.1266273 0.1387228 0.3393749 0.3476225 0.4292558 0.4359868 0.5209539 0.5256716 0.5352960 0.5392668 0.5819023 0.5829128 0.6046964 0.6064879 0.6503516 0.6551388 0.6625646 0.6671495 0.6754679 0.6772246 0.7084205 0.7091809 0.7699096 0.7726443 0.8199177 0.8244188 0.9835023 0.9900310 1.0622200 1.0701221 1.1630059 1.1760637 1.2325170 1.2433754 1.2880175 1.2979171 1.3780496 1.3819078 1.4917424 1.5026851 1.5466831 1.5747859 1.6229119 1.6424686 1.7087984 1.7252185 1.7906688 1.8066278 1.8449011 1.8628561 1.9357783 1.9435466 2.0162565 2.0293645 2.1244852 2.1301147 2.1722242 2.1886047 2.2687794 2.2889363 2.3605113 2.3940651 2.4576287 2.4743262 2.5683276 2.5757619 2.6405585 2.6552331 2.7094216 2.7251525 2.7925916 2.8100082 2.8547848 2.8703680 2.9548854 2.9634907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3680.914 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.47619 0.23810 370 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605057 -3.1604185 -3.1583591 -3.1581663 -3.1462290 -3.1461082 -3.1433470 -3.1431267 -3.1408513 -3.1407889 -3.1400270 -3.1399543 -0.0208887 0.0004289 0.1931587 0.2079759 0.3231081 0.3369498 0.4669569 0.4755299 0.4983941 0.5055909 0.5575482 0.5590730 0.5783059 0.5815161 0.5971618 0.6010990 0.6280504 0.6318985 0.6617239 0.6649280 0.6891177 0.6901742 0.7178519 0.7195195 0.7565590 0.7608070 0.8575062 0.8673270 0.9465853 0.9562016 1.0277292 1.0339512 1.1348116 1.1497864 1.1806854 1.2004782 1.2608512 1.2945886 1.3743145 1.4093026 1.4789820 1.4907815 1.5804439 1.5870379 1.6331608 1.6530980 1.7311129 1.7456025 1.7996420 1.8167002 1.8687361 1.8858745 1.9907464 1.9976051 2.0385387 2.0506989 2.0996182 2.1037574 2.2118026 2.2246538 2.2900520 2.3014022 2.3619241 2.3800939 2.4816214 2.4913102 2.5573796 2.5678908 2.6418207 2.6517209 2.6988683 2.7175783 2.8009583 2.8241956 2.8559724 2.8816135 2.9384760 2.9496792 2.9937835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.47619 0.28571 371 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604289 -3.1603418 -3.1584394 -3.1582635 -3.1461613 -3.1460415 -3.1434961 -3.1432939 -3.1408072 -3.1407516 -3.1399602 -3.1398976 -0.0097073 0.0109459 0.1771998 0.1925590 0.3224630 0.3363155 0.4570016 0.4664093 0.5046817 0.5111360 0.5537695 0.5560588 0.5778532 0.5805279 0.6001349 0.6037883 0.6329320 0.6369015 0.6631194 0.6661383 0.6856317 0.6870395 0.7144533 0.7159563 0.7588364 0.7629133 0.8468251 0.8557195 0.9584794 0.9684478 1.0465899 1.0530250 1.1243337 1.1374598 1.1878860 1.2129513 1.2846706 1.3155755 1.3725154 1.4050495 1.4757668 1.4900244 1.5937556 1.6083014 1.6133678 1.6315990 1.7078340 1.7321974 1.8038953 1.8156015 1.8640411 1.8890284 1.9763054 1.9818784 2.0229268 2.0451282 2.0924352 2.1079347 2.2147603 2.2206580 2.2844401 2.3015391 2.3438805 2.3617842 2.4955604 2.5085434 2.5515051 2.5639204 2.6390105 2.6565739 2.7183582 2.7361818 2.7897208 2.8060473 2.8588067 2.8787381 2.9359170 2.9466321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.47619 0.33333 372 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603471 -3.1602667 -3.1585168 -3.1583651 -3.1460891 -3.1459778 -3.1436297 -3.1434548 -3.1407664 -3.1407214 -3.1398991 -3.1398475 0.0030244 0.0226108 0.1591502 0.1747219 0.3260435 0.3392310 0.4462750 0.4559248 0.5106755 0.5163723 0.5481410 0.5511541 0.5783367 0.5803802 0.6029655 0.6061311 0.6385164 0.6425786 0.6640344 0.6671535 0.6817940 0.6836151 0.7115928 0.7129532 0.7618914 0.7657580 0.8364781 0.8442299 0.9685806 0.9783713 1.0651385 1.0701330 1.1218012 1.1312214 1.1977591 1.2211688 1.3058749 1.3323578 1.3716675 1.3992165 1.4697981 1.4843099 1.5842979 1.6098018 1.6165720 1.6257906 1.6999033 1.7257753 1.8014035 1.8106943 1.8592712 1.8837837 1.9653125 1.9788856 2.0021297 2.0323748 2.0957147 2.1135557 2.2065840 2.2180064 2.2891204 2.2970679 2.3324991 2.3522754 2.5001825 2.5138857 2.5576465 2.5692100 2.6241552 2.6477297 2.7264703 2.7365180 2.7975841 2.8009397 2.8689895 2.8772175 2.9336964 2.9436383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.47619 0.38095 373 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602697 -3.1602024 -3.1585825 -3.1584631 -3.1460170 -3.1459262 -3.1437383 -3.1436012 -3.1407363 -3.1407012 -3.1398486 -3.1398092 0.0168444 0.0345151 0.1412703 0.1561470 0.3323423 0.3438706 0.4361372 0.4451215 0.5161151 0.5211671 0.5421021 0.5455899 0.5792946 0.5807999 0.6050045 0.6075680 0.6442460 0.6484323 0.6643972 0.6679072 0.6779409 0.6800079 0.7094690 0.7106249 0.7655510 0.7690207 0.8274850 0.8338185 0.9769769 0.9858685 1.0667115 1.0759555 1.1356597 1.1488929 1.2090933 1.2263717 1.3154251 1.3333778 1.3714855 1.3898052 1.4711134 1.4815606 1.5718924 1.6028104 1.6120407 1.6267189 1.7122621 1.7316451 1.7882320 1.8006259 1.8541170 1.8745793 1.9610439 1.9777559 1.9899984 2.0175120 2.1038181 2.1158432 2.1981956 2.2138137 2.2723988 2.2895475 2.3430475 2.3740951 2.4851875 2.4957404 2.5680401 2.5781326 2.6188223 2.6398530 2.7229164 2.7353678 2.7974717 2.8104459 2.8647914 2.8797532 2.9359679 2.9430536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3549.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19048 0.47619 0.42857 374 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602028 -3.1601566 -3.1586219 -3.1585447 -3.1459526 -3.1458917 -3.1438053 -3.1437174 -3.1407088 -3.1406883 -3.1398061 -3.1397837 0.0308116 0.0445517 0.1266197 0.1387142 0.3396707 0.3480013 0.4283818 0.4351852 0.5211039 0.5256486 0.5364064 0.5401684 0.5803855 0.5813508 0.6063170 0.6080507 0.6496614 0.6538439 0.6638397 0.6679394 0.6748803 0.6768139 0.7081670 0.7089580 0.7693757 0.7720007 0.8208561 0.8252356 0.9840685 0.9907018 1.0616717 1.0696802 1.1620470 1.1762577 1.2239790 1.2321740 1.3080794 1.3160219 1.3696744 1.3763739 1.4836225 1.4934980 1.5553759 1.5825942 1.6193673 1.6357089 1.7179028 1.7305374 1.7843067 1.7984116 1.8460406 1.8628840 1.9570000 1.9705050 1.9909649 2.0096628 2.1130132 2.1186431 2.1851730 2.1985154 2.2691108 2.2873933 2.3671105 2.4013083 2.4571320 2.4728942 2.5627394 2.5708948 2.6319499 2.6457681 2.7234280 2.7409281 2.7900085 2.8102593 2.8572591 2.8732588 2.9421785 2.9488084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.19048 0.47619 0.47619 375 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601575 -3.1601412 -3.1586320 -3.1586055 -3.1459063 -3.1458851 -3.1438268 -3.1437966 -3.1406930 -3.1406860 -3.1397828 -3.1397749 0.0427739 0.0484099 0.1200602 0.1251528 0.3460173 0.3491553 0.4252040 0.4278376 0.5258215 0.5292707 0.5319813 0.5351961 0.5812369 0.5815770 0.6071709 0.6077958 0.6543626 0.6568398 0.6633305 0.6659508 0.6739167 0.6747700 0.7076558 0.7079518 0.7724148 0.7734575 0.8178569 0.8194813 0.9894701 0.9920127 1.0595006 1.0626028 1.1836972 1.1903618 1.2451617 1.2465315 1.2864406 1.2897235 1.3673265 1.3688463 1.5005034 1.5102655 1.5422870 1.5579757 1.6355840 1.6445343 1.7082173 1.7155234 1.7996491 1.8104694 1.8355939 1.8463286 1.9569294 1.9622573 1.9971641 2.0042556 2.1223847 2.1242529 2.1722141 2.1783759 2.2799555 2.2883285 2.3918738 2.4153904 2.4363950 2.4525868 2.5565449 2.5590788 2.6446693 2.6493819 2.7364625 2.7480185 2.7818359 2.7946904 2.8578925 2.8643619 2.9494520 2.9525693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 624 allocate HS 5.9 MB allocate Z 9.5 MB allocate spanel 1.2 MB dimensions 624 128 allocate hpanel 1.2 MB dimensions 624 128 allocate spanelus 1.2 MB dimensions 624 128 allocate slen 0.6 MB dimensions 624 128 allocate x2 0.6 MB dimensions 624 128 allocate legendre 7.9 MB dimensions 624 13 128 allocate al,bl (row) 0.2 MB dimensions 624 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 624 4 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) 84 allocate YL 0.6 MB dimensions 15 624 4 allocate phsc 0.0 MB dimensions 624 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8099.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8099.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4799.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 1752.192 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23810 0.23810 0.23810 376 MATRIX SIZE 624 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1607971 -3.1601222 -3.1590484 -3.1574132 -3.1465270 -3.1455560 -3.1441178 -3.1422000 -3.1411188 -3.1405572 -3.1405157 -3.1398461 -0.0929161 0.0938641 0.1472911 0.2413998 0.3114087 0.3834956 0.4524851 0.4532354 0.5059481 0.5321402 0.5541779 0.5630880 0.5736217 0.5801177 0.5840978 0.6121116 0.6213993 0.6288957 0.6484946 0.6821332 0.6942048 0.7024803 0.7104771 0.7300193 0.7470804 0.7788550 0.8292974 0.9105107 0.9136471 0.9991829 1.0124078 1.0485938 1.0710758 1.0813174 1.1525237 1.2037875 1.2602947 1.3346156 1.3359351 1.3649288 1.4072185 1.5833136 1.5962185 1.6359182 1.6463739 1.6521703 1.7039032 1.7166553 1.7719614 1.7986227 1.8529140 1.9194792 1.9389939 1.9874988 2.0526529 2.0696922 2.1361273 2.2436500 2.2713284 2.2929389 2.3225381 2.3811892 2.4199479 2.4350354 2.4455611 2.5214099 2.5223261 2.5841172 2.5988855 2.6028835 2.6723554 2.7117597 2.7207771 2.7847087 2.8427322 2.8565467 2.9387781 2.9830071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6636.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8295.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4740.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 3560.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.23810 0.28571 377 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1607474 -3.1601165 -3.1589881 -3.1575569 -3.1464943 -3.1455905 -3.1440857 -3.1424066 -3.1410575 -3.1405684 -3.1403975 -3.1398324 -0.0804607 0.0864513 0.1463998 0.2381560 0.3006580 0.3756678 0.4470857 0.4646535 0.5019610 0.5311741 0.5527273 0.5624777 0.5739373 0.5809446 0.5866000 0.6144092 0.6201275 0.6319057 0.6514211 0.6794018 0.6925790 0.6989384 0.7102273 0.7263646 0.7475442 0.7767913 0.8281116 0.9021248 0.9207845 1.0049329 1.0214666 1.0489692 1.0706797 1.1026911 1.1618708 1.2081570 1.2626030 1.3185202 1.3455129 1.3742402 1.4330160 1.5668872 1.5908918 1.6376830 1.6414362 1.6722033 1.6955274 1.7230469 1.7660740 1.7892407 1.8651940 1.8955727 1.9456093 1.9822887 2.0211975 2.0568737 2.1325921 2.2330908 2.2615909 2.2853991 2.3099724 2.3617392 2.4027893 2.4217084 2.4608040 2.5084392 2.5293154 2.5761220 2.5943711 2.6127511 2.6900112 2.7053388 2.7354048 2.8014054 2.8565971 2.8644034 2.9374769 2.9744844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.23810 0.33333 378 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606844 -3.1601417 -3.1588910 -3.1577164 -3.1464414 -3.1456690 -3.1439967 -3.1426221 -3.1409938 -3.1405942 -3.1402799 -3.1398298 -0.0659524 0.0715005 0.1513136 0.2349016 0.2931940 0.3663664 0.4449142 0.4751674 0.4964729 0.5275396 0.5522620 0.5615849 0.5745599 0.5825098 0.5887364 0.6125101 0.6210873 0.6353577 0.6549069 0.6762131 0.6901083 0.6957630 0.7110648 0.7231410 0.7488605 0.7739082 0.8290866 0.8898352 0.9303795 1.0009946 1.0392725 1.0484710 1.0718058 1.1297888 1.1708388 1.2111783 1.2562042 1.3079465 1.3593128 1.3882715 1.4599865 1.5328368 1.5786210 1.6290506 1.6409393 1.6836754 1.7020305 1.7211068 1.7709472 1.7841847 1.8637296 1.9048726 1.9480554 1.9811167 1.9993255 2.0418873 2.1335929 2.2042590 2.2526544 2.2735072 2.2863530 2.3462126 2.3855380 2.4081781 2.4691910 2.5028677 2.5420993 2.5639291 2.6015448 2.6309793 2.6829262 2.7180655 2.7577113 2.8161255 2.8532350 2.8840153 2.9425243 2.9588912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 1811.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.23810 0.38095 379 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606097 -3.1601912 -3.1587616 -3.1578890 -3.1463673 -3.1457810 -3.1438596 -3.1428379 -3.1409276 -3.1406316 -3.1401674 -3.1398412 -0.0495192 0.0520173 0.1606493 0.2274064 0.2929800 0.3544100 0.4472481 0.4827084 0.4912640 0.5220468 0.5529988 0.5604646 0.5756244 0.5846124 0.5896285 0.6080353 0.6240190 0.6382999 0.6581702 0.6727422 0.6880025 0.6931058 0.7123208 0.7205586 0.7510361 0.7703212 0.8324837 0.8775789 0.9395390 0.9927895 1.0373874 1.0623424 1.0859684 1.1516566 1.1827216 1.2123218 1.2424642 1.3090676 1.3644382 1.4032070 1.4799834 1.5073831 1.5637891 1.6156530 1.6371011 1.6900150 1.7042578 1.7238073 1.7680411 1.7964675 1.8512130 1.9262395 1.9450924 1.9774520 2.0030314 2.0344902 2.1340034 2.1743723 2.2280819 2.2488977 2.2746022 2.3370941 2.3626015 2.4057787 2.4703814 2.4978883 2.5489155 2.5663220 2.6173420 2.6457221 2.6806646 2.7267824 2.7795236 2.8257544 2.8375754 2.9050816 2.9339878 2.9608677 2.9940633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4986.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 3634.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.23810 0.42857 380 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605261 -3.1602640 -3.1586070 -3.1580696 -3.1462736 -3.1459079 -3.1436851 -3.1430613 -3.1408600 -3.1406800 -3.1400678 -3.1398705 -0.0313343 0.0307413 0.1727223 0.2153242 0.3000574 0.3404121 0.4531787 0.4789111 0.4951147 0.5157345 0.5542942 0.5591363 0.5775593 0.5854697 0.5906541 0.6030255 0.6279918 0.6390201 0.6610861 0.6696578 0.6870416 0.6906809 0.7137047 0.7184954 0.7540494 0.7662287 0.8382332 0.8659671 0.9488832 0.9816798 1.0396560 1.0586055 1.1174100 1.1636228 1.1969006 1.2080863 1.2335859 1.3133295 1.3532787 1.4234256 1.4710583 1.5051249 1.5672844 1.6045720 1.6278644 1.6709869 1.7139470 1.7406588 1.7609535 1.8036907 1.8512285 1.9108477 1.9581169 1.9819574 2.0160262 2.0466612 2.1239687 2.1516063 2.2009953 2.2237027 2.2697760 2.3143606 2.3634028 2.4044085 2.4684410 2.4875093 2.5532179 2.5771426 2.6357059 2.6535087 2.6879152 2.7307060 2.7918805 2.8185231 2.8375830 2.9035136 2.9281735 2.9692050 2.9954569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 638 128 allocate hpanel 1.2 MB dimensions 638 128 allocate spanelus 1.2 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 638 4 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) 84 allocate YL 0.6 MB dimensions 15 638 4 allocate phsc 0.0 MB dimensions 638 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6925.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8656.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4775.983 Mflops Seclr4(Backtransform (CPU)) : 0.020 1852.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.23810 0.47619 381 MATRIX SIZE 638 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604383 -3.1603504 -3.1584369 -3.1582553 -3.1461643 -3.1460392 -3.1434900 -3.1432822 -3.1407964 -3.1407376 -3.1399855 -3.1399192 -0.0116358 0.0092320 0.1864755 0.2010499 0.3117209 0.3257074 0.4612961 0.4702979 0.5021883 0.5090849 0.5558626 0.5575539 0.5803599 0.5834242 0.5938655 0.5981774 0.6325448 0.6367251 0.6640339 0.6669276 0.6873070 0.6886351 0.7151464 0.7167290 0.7577548 0.7619143 0.8459768 0.8553384 0.9589617 0.9699955 1.0450449 1.0518862 1.1467218 1.1645543 1.1969296 1.1993194 1.2530624 1.2869955 1.3737048 1.4070153 1.4811413 1.4994722 1.5815824 1.5947550 1.6273559 1.6460811 1.7285544 1.7414640 1.7696665 1.7901044 1.8693516 1.8909090 1.9656943 1.9734211 2.0480105 2.0664422 2.1045615 2.1242621 2.1960171 2.2066785 2.2722912 2.2881174 2.3792301 2.3953775 2.4694566 2.4765395 2.5645228 2.5750827 2.6509352 2.6567290 2.7019545 2.7206487 2.7993352 2.8142570 2.8462553 2.8729877 2.9514599 2.9716661 2.9972645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4695.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1769.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.28571 0.28571 382 MATRIX SIZE 627 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606881 -3.1600915 -3.1589604 -3.1576930 -3.1464488 -3.1455924 -3.1440966 -3.1426049 -3.1409947 -3.1405579 -3.1403003 -3.1398163 -0.0681635 0.0849801 0.1420715 0.2326434 0.2914413 0.3676707 0.4404646 0.4744582 0.4964396 0.5320875 0.5509083 0.5618047 0.5741071 0.5816183 0.5881174 0.6152642 0.6203300 0.6350115 0.6549160 0.6779894 0.6904774 0.6967800 0.7088259 0.7227539 0.7485627 0.7754372 0.8249401 0.8907741 0.9299524 1.0137703 1.0311530 1.0588648 1.0817502 1.1085717 1.1714817 1.2145723 1.2595586 1.3261218 1.3502272 1.3670600 1.4519539 1.5714953 1.5777963 1.6208512 1.6349072 1.6860851 1.6950148 1.7277849 1.7636845 1.7838753 1.8603648 1.8859312 1.9543844 1.9809427 1.9948659 2.0332909 2.1257657 2.2403412 2.2452280 2.2713881 2.3045565 2.3478131 2.3906275 2.4285040 2.4538914 2.5054079 2.5191748 2.5727447 2.5991501 2.6118727 2.6919882 2.7267095 2.7410201 2.8212175 2.8547177 2.8786002 2.9387709 2.9621629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.28571 0.33333 383 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606196 -3.1600982 -3.1588999 -3.1578467 -3.1463854 -3.1456417 -3.1440527 -3.1428146 -3.1409326 -3.1405724 -3.1402004 -3.1398124 -0.0538583 0.0756686 0.1431818 0.2270386 0.2858207 0.3590965 0.4361321 0.4830744 0.4903778 0.5304149 0.5492859 0.5606735 0.5755654 0.5823126 0.5896230 0.6112202 0.6240456 0.6388845 0.6584702 0.6761020 0.6874558 0.6943164 0.7089156 0.7197215 0.7502158 0.7735300 0.8236097 0.8776784 0.9406797 1.0139528 1.0500532 1.0597350 1.0887475 1.1306574 1.1815745 1.2130472 1.2575143 1.3182401 1.3637827 1.3782617 1.4706123 1.5435163 1.5683595 1.6096752 1.6269368 1.6913356 1.7066772 1.7196014 1.7695565 1.7831938 1.8470346 1.9025285 1.9585169 1.9666795 1.9899360 2.0228676 2.1216880 2.2070680 2.2481094 2.2567436 2.2840460 2.3385388 2.3804443 2.4125515 2.4618428 2.4953719 2.5286661 2.5732162 2.6010234 2.6286162 2.6859539 2.7398886 2.7552549 2.8399048 2.8473186 2.8956791 2.9415283 2.9491744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3657.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.28571 0.38095 384 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605396 -3.1601320 -3.1588014 -3.1580099 -3.1463023 -3.1457291 -3.1439516 -3.1430236 -3.1408682 -3.1406005 -3.1401011 -3.1398199 -0.0376866 0.0595275 0.1504946 0.2177300 0.2870391 0.3480997 0.4365785 0.4788298 0.4946983 0.5262915 0.5494630 0.5590244 0.5775489 0.5839396 0.5898974 0.6062624 0.6281833 0.6426799 0.6613213 0.6735608 0.6852141 0.6917641 0.7098163 0.7173686 0.7526157 0.7708672 0.8248109 0.8651288 0.9510565 1.0068926 1.0559289 1.0745462 1.0986976 1.1528275 1.1943189 1.2069149 1.2569558 1.3091091 1.3677995 1.3992278 1.4850819 1.5130216 1.5561925 1.6032546 1.6241717 1.6942429 1.7005589 1.7202760 1.7593266 1.7990211 1.8409267 1.9222144 1.9316998 1.9766235 1.9874837 2.0403712 2.1202506 2.1741689 2.2266188 2.2461113 2.2598905 2.3358952 2.3594707 2.4029728 2.4652075 2.4931694 2.5480916 2.5709545 2.6104189 2.6493153 2.6856353 2.7365258 2.7735919 2.8211418 2.8562757 2.9127387 2.9316028 2.9628998 2.9971448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 639 4 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) 84 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6957.790 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8028.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4798.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 3715.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.28571 0.42857 385 MATRIX SIZE 639 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604538 -3.1601951 -3.1586720 -3.1581833 -3.1462024 -3.1458426 -3.1438098 -3.1432357 -3.1408068 -3.1406411 -3.1400159 -3.1398444 -0.0198449 0.0400467 0.1617825 0.2047123 0.2947310 0.3347667 0.4415026 0.4692946 0.5021885 0.5209730 0.5507801 0.5570257 0.5799484 0.5862470 0.5891485 0.6010137 0.6328839 0.6443088 0.6634056 0.6710268 0.6845171 0.6891886 0.7110275 0.7154655 0.7557413 0.7674201 0.8287364 0.8536738 0.9614180 0.9958835 1.0606241 1.0782163 1.1210388 1.1651738 1.1990658 1.2164132 1.2512897 1.3043118 1.3608732 1.4187187 1.4739296 1.5089237 1.5568175 1.5984195 1.6212189 1.6663662 1.7097210 1.7345289 1.7494605 1.7933124 1.8558058 1.9096489 1.9346248 1.9641096 2.0155186 2.0673538 2.1154528 2.1524122 2.2035361 2.2100144 2.2573504 2.3170365 2.3529599 2.3989484 2.4658673 2.4938130 2.5637383 2.5737583 2.6261223 2.6576542 2.6981179 2.7328173 2.7823443 2.7974088 2.8535929 2.9064958 2.9453916 2.9755304 2.9887651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 1834.674 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.28571 0.47619 386 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603614 -3.1602728 -3.1585192 -3.1583540 -3.1460870 -3.1459645 -3.1436331 -3.1434395 -3.1407443 -3.1406881 -3.1399403 -3.1398823 -0.0006130 0.0195833 0.1753393 0.1900319 0.3065279 0.3204056 0.4495116 0.4591680 0.5089974 0.5151875 0.5526807 0.5548460 0.5827471 0.5854777 0.5914160 0.5959140 0.6379442 0.6423481 0.6658762 0.6686137 0.6852156 0.6869004 0.7123908 0.7138659 0.7594687 0.7634923 0.8351501 0.8435949 0.9722962 0.9838993 1.0671778 1.0738359 1.1437440 1.1602502 1.2081532 1.2223128 1.2573914 1.2845880 1.3743172 1.4033511 1.4822808 1.5015995 1.5723952 1.5899767 1.6233482 1.6403171 1.7220200 1.7353457 1.7549219 1.7749816 1.8772803 1.8941553 1.9410453 1.9512777 2.0494088 2.0776633 2.1142868 2.1398660 2.1828686 2.1884313 2.2646825 2.2862392 2.3679602 2.3856776 2.4748654 2.4867806 2.5729286 2.5780501 2.6417970 2.6537646 2.7167279 2.7293175 2.7775742 2.7829152 2.8608416 2.8826166 2.9648953 2.9766198 2.9995778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.33333 0.28571 387 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1606190 -3.1600987 -3.1588996 -3.1578480 -3.1463856 -3.1456416 -3.1440527 -3.1428145 -3.1409325 -3.1405721 -3.1402012 -3.1398133 -0.0538587 0.0756686 0.1431731 0.2270373 0.2858373 0.3593458 0.4355406 0.4833511 0.4900001 0.5305312 0.5500539 0.5610331 0.5740272 0.5832096 0.5894147 0.6115769 0.6240034 0.6387652 0.6583639 0.6761017 0.6873228 0.6946445 0.7086134 0.7197031 0.7501773 0.7732881 0.8240506 0.8778497 0.9406607 1.0139867 1.0514902 1.0581210 1.0885312 1.1302497 1.1799199 1.2189654 1.2489104 1.3289636 1.3610268 1.3760957 1.4693598 1.5399281 1.5723625 1.6116718 1.6289610 1.6765851 1.7114388 1.7235317 1.7746145 1.7806787 1.8453550 1.9081562 1.9554014 1.9709171 1.9865895 2.0207022 2.1197698 2.2086624 2.2395819 2.2621890 2.2868792 2.3338508 2.3852017 2.4260576 2.4461249 2.5056892 2.5221771 2.5641800 2.6074511 2.6283725 2.6871655 2.7354028 2.7649908 2.8309225 2.8613216 2.8850108 2.9392087 2.9454783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.33333 0.33333 388 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605437 -3.1600765 -3.1588773 -3.1579919 -3.1463119 -3.1456503 -3.1440594 -3.1430108 -3.1408700 -3.1405689 -3.1401168 -3.1398024 -0.0398180 0.0747911 0.1373902 0.2179090 0.2831861 0.3530069 0.4281448 0.4783626 0.4947309 0.5317853 0.5468892 0.5595605 0.5753542 0.5833870 0.5905531 0.6084669 0.6284746 0.6430026 0.6616527 0.6757562 0.6838186 0.6927956 0.7076437 0.7168678 0.7521024 0.7725390 0.8204013 0.8650723 0.9520579 1.0215060 1.0614976 1.0687182 1.1047948 1.1407299 1.1878669 1.2128736 1.2538612 1.3373132 1.3669901 1.3801581 1.4760424 1.5434607 1.5499190 1.5868843 1.6197464 1.6825873 1.7128472 1.7208830 1.7646997 1.7972947 1.8392315 1.9085490 1.9447792 1.9670851 1.9788739 2.0311160 2.1102254 2.1880718 2.2247318 2.2563653 2.2771089 2.3235293 2.3890180 2.4151022 2.4443795 2.4938653 2.5213144 2.5780272 2.6143044 2.6308109 2.6859452 2.7455308 2.7679833 2.8362126 2.8686424 2.9003639 2.9301540 2.9402500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.33333 0.38095 389 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604591 -3.1600874 -3.1588192 -3.1581454 -3.1462218 -3.1457010 -3.1440093 -3.1432103 -3.1408097 -3.1405836 -3.1400343 -3.1398042 -0.0239955 0.0654802 0.1391556 0.2056547 0.2867097 0.3447016 0.4256086 0.4679915 0.5026253 0.5301758 0.5457717 0.5572791 0.5774489 0.5841013 0.5908778 0.6046150 0.6332775 0.6474225 0.6639049 0.6744645 0.6814463 0.6902661 0.7078071 0.7146442 0.7547014 0.7711715 0.8191394 0.8530337 0.9630048 1.0178271 1.0753930 1.0778755 1.1206309 1.1543451 1.1927739 1.2107375 1.2651283 1.3221646 1.3715692 1.4022207 1.4795001 1.5170931 1.5422482 1.5793461 1.6155182 1.6872935 1.6941628 1.7276588 1.7532838 1.8109407 1.8425772 1.9045984 1.9318442 1.9528555 1.9958044 2.0583702 2.1075795 2.1579427 2.2038118 2.2480210 2.2641014 2.3175346 2.3732741 2.3995828 2.4489274 2.4944239 2.5376027 2.5929621 2.6105233 2.6463980 2.6877716 2.7382033 2.7679768 2.8239390 2.8674055 2.9152479 2.9411251 2.9452549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 1834.674 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.33333 0.42857 390 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603698 -3.1601309 -3.1587253 -3.1583027 -3.1461189 -3.1457863 -3.1439081 -3.1434085 -3.1407526 -3.1406119 -3.1399600 -3.1398191 -0.0066287 0.0496438 0.1479438 0.1909893 0.2953346 0.3334754 0.4285996 0.4567968 0.5096473 0.5262227 0.5469315 0.5546071 0.5798369 0.5850584 0.5908771 0.6004291 0.6384330 0.6499943 0.6650084 0.6723805 0.6813468 0.6874780 0.7086159 0.7128271 0.7579580 0.7687773 0.8209204 0.8422355 0.9737880 1.0080099 1.0845040 1.0882264 1.1343698 1.1584286 1.1966622 1.2300616 1.2698138 1.3039098 1.3697618 1.4151926 1.4747013 1.5042211 1.5426397 1.5819521 1.6111356 1.6605245 1.6993972 1.7305414 1.7542702 1.7994956 1.8598903 1.8952977 1.9247574 1.9491110 2.0197197 2.0813845 2.1098138 2.1360648 2.1826261 2.2235688 2.2616732 2.3188134 2.3399689 2.3862148 2.4632502 2.5003659 2.5612743 2.5957038 2.6142281 2.6511008 2.7008446 2.7299940 2.7601724 2.8074213 2.8591402 2.9053331 2.9593061 2.9755060 2.9936859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.33333 0.47619 391 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602805 -3.1601975 -3.1586007 -3.1584565 -3.1460055 -3.1458919 -3.1437659 -3.1435950 -3.1406975 -3.1406499 -3.1398982 -3.1398495 0.0119197 0.0310476 0.1607426 0.1755474 0.3071356 0.3203931 0.4358699 0.4457361 0.5158039 0.5212893 0.5491561 0.5518206 0.5823160 0.5844293 0.5926530 0.5962379 0.6437904 0.6483685 0.6670556 0.6699606 0.6827129 0.6848773 0.7098106 0.7112348 0.7616635 0.7654485 0.8257098 0.8330045 0.9848926 0.9964583 1.0907776 1.0929034 1.1431890 1.1517422 1.2180996 1.2403997 1.2691594 1.2871262 1.3770807 1.3990750 1.4829124 1.4976011 1.5566419 1.5766490 1.6139237 1.6331301 1.7108950 1.7235463 1.7658498 1.7818257 1.8734258 1.8843212 1.9305557 1.9431973 2.0470411 2.0737974 2.1189768 2.1326087 2.1750425 2.1955574 2.2712146 2.2963468 2.3436214 2.3647812 2.4833000 2.4978934 2.5817968 2.5914923 2.6243257 2.6395647 2.7164558 2.7270056 2.7607525 2.7832352 2.8661865 2.8849604 2.9722585 2.9829438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.38095 0.28571 392 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605389 -3.1601329 -3.1588004 -3.1580115 -3.1463024 -3.1457291 -3.1439515 -3.1430234 -3.1408678 -3.1406003 -3.1401016 -3.1398211 -0.0376875 0.0595258 0.1504750 0.2177104 0.2871235 0.3485521 0.4354672 0.4782423 0.4949259 0.5266191 0.5511527 0.5599447 0.5742732 0.5843761 0.5904279 0.6073659 0.6281117 0.6423929 0.6610764 0.6735392 0.6850094 0.6923256 0.7092069 0.7173081 0.7524820 0.7703318 0.8257578 0.8655689 0.9512367 1.0075484 1.0561046 1.0709651 1.1011373 1.1506457 1.1916771 1.2134025 1.2456870 1.3266741 1.3694367 1.3908928 1.4846469 1.5058279 1.5603037 1.6087621 1.6271742 1.6707379 1.7026171 1.7281295 1.7725808 1.7943503 1.8373851 1.9302146 1.9415122 1.9743954 1.9848251 2.0276506 2.1153989 2.1747056 2.2184958 2.2496539 2.2703037 2.3297728 2.3641820 2.4211591 2.4474178 2.5102260 2.5312791 2.5571248 2.6248778 2.6444555 2.6876881 2.7405809 2.7831754 2.8268134 2.8511746 2.8966127 2.9223387 2.9614156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.38095 0.33333 393 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604596 -3.1600877 -3.1588187 -3.1581451 -3.1462219 -3.1457014 -3.1440094 -3.1432101 -3.1408092 -3.1405837 -3.1400341 -3.1398040 -0.0239963 0.0654784 0.1391411 0.2056368 0.2867940 0.3450733 0.4248366 0.4675004 0.5027833 0.5301567 0.5472591 0.5581681 0.5747712 0.5834200 0.5920427 0.6058327 0.6331981 0.6471180 0.6637188 0.6744886 0.6812626 0.6907823 0.7071959 0.7146071 0.7545584 0.7706858 0.8199279 0.8533996 0.9633212 1.0186298 1.0725700 1.0789931 1.1200272 1.1547652 1.1949784 1.2051049 1.2622940 1.3408184 1.3692885 1.3944565 1.4768866 1.5111386 1.5445871 1.5833004 1.6206784 1.6705682 1.6968630 1.7310574 1.7632531 1.8084786 1.8371391 1.9113169 1.9378158 1.9583373 1.9928527 2.0443303 2.1020992 2.1571907 2.2007370 2.2558266 2.2701635 2.3128339 2.3828166 2.4000031 2.4479861 2.4996553 2.5283360 2.5693686 2.6233477 2.6506894 2.6900374 2.7409587 2.7755608 2.8292567 2.8752166 2.8895462 2.9206755 2.9557976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.38095 0.38095 394 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603722 -3.1600697 -3.1588066 -3.1582853 -3.1461292 -3.1457084 -3.1440170 -3.1433979 -3.1407538 -3.1405827 -3.1399681 -3.1397976 -0.0086517 0.0659282 0.1323499 0.1910611 0.2918041 0.3410254 0.4181753 0.4555273 0.5099975 0.5319512 0.5439898 0.5554038 0.5761822 0.5828295 0.5931900 0.6037293 0.6385503 0.6521050 0.6653399 0.6752463 0.6778145 0.6883301 0.7064661 0.7124403 0.7573126 0.7707896 0.8161092 0.8421085 0.9746372 1.0214964 1.0792851 1.0948833 1.1380421 1.1624291 1.1942907 1.2087213 1.2787469 1.3319944 1.3703587 1.4108459 1.4689485 1.5141832 1.5203896 1.5700663 1.6142380 1.6680832 1.6923187 1.7250665 1.7603610 1.8258320 1.8350166 1.8957853 1.9302495 1.9464767 2.0088551 2.0676062 2.0997927 2.1316093 2.1839221 2.2510139 2.2707443 2.3033283 2.3708647 2.4018564 2.4385692 2.4887460 2.5449242 2.5917609 2.6174679 2.6582570 2.6942220 2.7166076 2.7728223 2.8304343 2.8589900 2.9064934 2.9323965 2.9564878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.38095 0.42857 395 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602836 -3.1600841 -3.1587569 -3.1584248 -3.1460275 -3.1457533 -3.1439698 -3.1435751 -3.1407034 -3.1405964 -3.1399093 -3.1398042 0.0080268 0.0575310 0.1348673 0.1751050 0.3007487 0.3339011 0.4175494 0.4433408 0.5163178 0.5305391 0.5436931 0.5521882 0.5779615 0.5823641 0.5942130 0.6011678 0.6440295 0.6556862 0.6655621 0.6736870 0.6779152 0.6853747 0.7067100 0.7106171 0.7606328 0.7698675 0.8153603 0.8321669 0.9855132 1.0162844 1.0873815 1.1044408 1.1508360 1.1627006 1.2031349 1.2299913 1.2867857 1.3093664 1.3738613 1.4092285 1.4752917 1.4972916 1.5228612 1.5711996 1.6045267 1.6512001 1.6920537 1.7193627 1.7696227 1.8138420 1.8468791 1.8830983 1.9264176 1.9500419 2.0229350 2.0767042 2.1077885 2.1134940 2.1738393 2.2316041 2.2750985 2.3073688 2.3406174 2.3889887 2.4510335 2.4895236 2.5664234 2.6023087 2.6191817 2.6499608 2.6993512 2.7070081 2.7658876 2.8230122 2.8462567 2.8965037 2.9471086 2.9754651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.38095 0.47619 396 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602001 -3.1601308 -3.1586699 -3.1585560 -3.1459249 -3.1458294 -3.1438737 -3.1437377 -3.1406595 -3.1406223 -3.1398597 -3.1398242 0.0254974 0.0427262 0.1450594 0.1592418 0.3119314 0.3236241 0.4227518 0.4319577 0.5218395 0.5266715 0.5458633 0.5488970 0.5798117 0.5814027 0.5958959 0.5983869 0.6495339 0.6543240 0.6675885 0.6709764 0.6799306 0.6824792 0.7076533 0.7090177 0.7642332 0.7675406 0.8181153 0.8239704 0.9963408 1.0069669 1.0966453 1.1039445 1.1554017 1.1602663 1.2269400 1.2480565 1.2793035 1.2921306 1.3790935 1.3929213 1.4835788 1.4891925 1.5403039 1.5644862 1.6054682 1.6265520 1.7001945 1.7117474 1.7830641 1.7976670 1.8567595 1.8682036 1.9372044 1.9486892 2.0398757 2.0619914 2.1071760 2.1164610 2.1827478 2.2079668 2.2830063 2.3067657 2.3321661 2.3602358 2.4744339 2.4889682 2.5843072 2.5989342 2.6246958 2.6325065 2.7032646 2.7110996 2.7714760 2.7958702 2.8573139 2.8762485 2.9629147 2.9762949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 639 4 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) 84 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8028.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4798.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 3674.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.42857 0.28571 397 MATRIX SIZE 639 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604534 -3.1601949 -3.1586728 -3.1581832 -3.1462024 -3.1458429 -3.1438098 -3.1432347 -3.1408067 -3.1406411 -3.1400156 -3.1398437 -0.0198462 0.0400445 0.1617520 0.2046752 0.2949190 0.3352615 0.4401004 0.4682296 0.5026386 0.5214981 0.5531487 0.5586360 0.5753681 0.5832852 0.5925371 0.6032891 0.6326792 0.6439190 0.6631000 0.6708946 0.6844036 0.6897005 0.7103121 0.7153249 0.7554443 0.7667432 0.8299731 0.8544270 0.9619471 0.9969798 1.0592497 1.0745413 1.1248876 1.1650815 1.1934995 1.2133223 1.2485326 1.3288961 1.3553587 1.4140148 1.4726498 1.4972453 1.5620023 1.6062397 1.6245083 1.6555732 1.6943130 1.7415590 1.7633658 1.7958663 1.8492910 1.9111366 1.9513901 1.9751985 2.0068846 2.0429177 2.1090552 2.1434370 2.1991343 2.2282456 2.2626579 2.3223564 2.3509646 2.4078462 2.4603160 2.5063875 2.5356990 2.5660624 2.6388010 2.6609421 2.6952355 2.7424283 2.7882342 2.8121919 2.8410109 2.8892724 2.9311865 2.9715376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8534.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4708.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 3629.025 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.42857 0.33333 398 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603695 -3.1601312 -3.1587248 -3.1583026 -3.1461194 -3.1457863 -3.1439070 -3.1434086 -3.1407512 -3.1406123 -3.1399594 -3.1398201 -0.0066306 0.0496405 0.1479168 0.1909534 0.2955554 0.3340293 0.4273206 0.4558181 0.5099131 0.5263298 0.5496039 0.5565871 0.5748325 0.5812883 0.5947029 0.6034070 0.6381238 0.6493747 0.6648283 0.6722089 0.6812717 0.6881444 0.7076783 0.7126450 0.7575612 0.7679130 0.8223005 0.8430687 0.9746269 1.0094830 1.0801491 1.0878265 1.1344065 1.1657528 1.1872814 1.2180921 1.2721187 1.3411673 1.3588823 1.4101127 1.4656438 1.4926995 1.5456635 1.5919251 1.6217165 1.6445184 1.6913247 1.7344620 1.7669878 1.8014471 1.8485156 1.8942792 1.9408273 1.9813986 2.0015365 2.0527833 2.0944927 2.1261337 2.1881199 2.2399956 2.2731134 2.3149817 2.3541333 2.3822100 2.4680177 2.5121281 2.5332179 2.5632071 2.6249168 2.6741919 2.6958228 2.7384894 2.7794054 2.8078359 2.8650941 2.8791396 2.9318085 2.9657821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.42857 0.38095 399 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602838 -3.1600844 -3.1587564 -3.1584252 -3.1460281 -3.1457538 -3.1439694 -3.1435757 -3.1407032 -3.1405972 -3.1399085 -3.1398045 0.0080257 0.0575287 0.1348550 0.1750878 0.3008921 0.3342303 0.4168798 0.4428345 0.5163669 0.5302253 0.5454620 0.5534121 0.5753478 0.5800305 0.5963135 0.6029379 0.6437766 0.6550431 0.6658762 0.6734332 0.6779990 0.6857094 0.7061886 0.7104682 0.7603494 0.7693097 0.8161841 0.8326755 0.9860843 1.0172419 1.0857102 1.1040581 1.1471657 1.1721989 1.1948159 1.2199971 1.2911752 1.3351754 1.3645042 1.4090742 1.4601951 1.4937454 1.5258611 1.5789969 1.6107772 1.6390819 1.6952099 1.7203616 1.7736693 1.8146511 1.8398868 1.8782749 1.9410191 1.9704015 2.0119081 2.0648835 2.0870396 2.1069783 2.1825744 2.2423325 2.2904399 2.2950607 2.3501370 2.3884116 2.4526831 2.4902610 2.5551283 2.5814901 2.6137258 2.6715352 2.6978150 2.7192425 2.7791577 2.8104631 2.8578421 2.8843991 2.9368249 2.9607197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.42857 0.42857 400 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602014 -3.1600667 -3.1587554 -3.1585412 -3.1459364 -3.1457538 -3.1439830 -3.1437283 -3.1406618 -3.1405949 -3.1398644 -3.1398001 0.0236235 0.0596017 0.1280681 0.1585881 0.3092595 0.3327021 0.4113655 0.4302985 0.5220113 0.5323475 0.5425726 0.5497663 0.5763683 0.5792654 0.5975294 0.6018325 0.6493575 0.6600083 0.6654632 0.6740870 0.6759346 0.6827269 0.7057368 0.7086967 0.7635990 0.7700467 0.8127316 0.8237505 0.9966252 1.0187691 1.0870425 1.1076477 1.1617380 1.1835537 1.2158907 1.2269808 1.2983280 1.3135171 1.3701593 1.3950104 1.4727165 1.4973348 1.5110253 1.5732205 1.5970663 1.6386477 1.6874334 1.7105758 1.7842819 1.8168019 1.8373848 1.8670324 1.9445679 1.9672485 2.0167531 2.0601338 2.0910577 2.1006807 2.1830028 2.2298838 2.2834102 2.3144372 2.3334483 2.4089913 2.4311452 2.4756332 2.5662378 2.5890145 2.6208392 2.6605311 2.6956211 2.7191466 2.7712313 2.8143641 2.8428653 2.8772427 2.9434207 2.9650525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.42857 0.47619 401 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601318 -3.1600849 -3.1587160 -3.1586419 -3.1458532 -3.1457893 -3.1439444 -3.1438552 -3.1406310 -3.1406075 -3.1398314 -3.1398088 0.0391833 0.0525531 0.1316885 0.1432582 0.3187924 0.3273440 0.4125164 0.4195531 0.5269107 0.5308472 0.5431799 0.5461448 0.5775133 0.5785168 0.5987819 0.6003117 0.6547250 0.6594020 0.6676037 0.6715688 0.6774155 0.6798532 0.7061738 0.7072252 0.7668441 0.7692446 0.8129221 0.8168749 1.0063188 1.0143706 1.0921947 1.1004342 1.1761749 1.1850400 1.2374960 1.2487535 1.2847972 1.2930421 1.3746612 1.3815438 1.4828837 1.4916133 1.5250126 1.5528485 1.6064352 1.6272292 1.6864047 1.6989943 1.7969920 1.8077949 1.8457162 1.8555914 1.9529013 1.9633384 2.0250507 2.0419561 2.0969933 2.1038441 2.1904365 2.2095497 2.2906954 2.3108295 2.3470332 2.3808140 2.4510210 2.4673626 2.5664817 2.5768751 2.6405854 2.6555932 2.7003341 2.7138164 2.7765787 2.7973700 2.8472858 2.8622181 2.9530727 2.9626301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 1814.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.47619 0.28571 402 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603613 -3.1602728 -3.1585205 -3.1583535 -3.1460876 -3.1459645 -3.1436327 -3.1434393 -3.1407438 -3.1406884 -3.1399398 -3.1398824 -0.0006147 0.0195813 0.1753009 0.1899887 0.3068358 0.3208295 0.4480387 0.4578097 0.5095617 0.5157958 0.5552375 0.5570924 0.5775688 0.5805210 0.5957638 0.5994295 0.6375975 0.6419354 0.6655738 0.6683714 0.6852970 0.6872034 0.7118243 0.7135295 0.7589737 0.7628504 0.8364091 0.8446473 0.9731932 0.9850329 1.0647838 1.0707271 1.1484442 1.1656621 1.1941734 1.2083167 1.2693164 1.3023371 1.3736684 1.4042706 1.4730667 1.4902000 1.5818858 1.6025552 1.6200962 1.6286456 1.7106434 1.7321344 1.7694037 1.7844549 1.8715799 1.8923269 1.9559671 1.9669834 2.0416904 2.0586940 2.0987756 2.1130798 2.1959504 2.2074026 2.2708009 2.2938392 2.3673552 2.3884549 2.4761080 2.4920593 2.5500806 2.5639477 2.6546736 2.6689385 2.7083606 2.7304318 2.7904335 2.7994339 2.8470953 2.8654974 2.9549094 2.9704004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.47619 0.33333 403 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602800 -3.1601973 -3.1586014 -3.1584572 -3.1460068 -3.1458914 -3.1437647 -3.1435953 -3.1406959 -3.1406506 -3.1398970 -3.1398512 0.0119169 0.0310441 0.1607059 0.1755058 0.3075168 0.3209123 0.4344336 0.4444161 0.5160975 0.5215407 0.5523236 0.5546956 0.5760327 0.5783925 0.5977964 0.6007682 0.6432219 0.6476599 0.6668901 0.6696985 0.6828688 0.6853157 0.7090189 0.7107644 0.7609633 0.7645380 0.8272372 0.8342744 0.9862336 0.9980720 1.0863958 1.0899292 1.1460432 1.1588334 1.2010397 1.2185641 1.2897365 1.3183735 1.3728121 1.3996958 1.4648675 1.4799966 1.5680875 1.5963866 1.6129480 1.6192440 1.7036106 1.7219880 1.7777036 1.7903706 1.8608790 1.8754468 1.9586160 1.9806451 2.0239323 2.0506373 2.0898551 2.1013040 2.1945507 2.2154602 2.2880792 2.3124089 2.3414027 2.3605598 2.4905795 2.5092994 2.5418940 2.5568309 2.6369002 2.6619585 2.7192219 2.7427251 2.7783469 2.7866173 2.8605258 2.8650234 2.9504090 2.9633033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4642.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.47619 0.38095 404 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602005 -3.1601308 -3.1586701 -3.1585558 -3.1459249 -3.1458293 -3.1438730 -3.1437378 -3.1406587 -3.1406225 -3.1398611 -3.1398261 0.0254950 0.0427230 0.1450397 0.1592195 0.3122353 0.3240323 0.4218079 0.4311079 0.5218161 0.5264735 0.5483411 0.5511061 0.5756502 0.5773141 0.5992410 0.6015172 0.6489459 0.6534478 0.6679878 0.6709135 0.6800240 0.6827107 0.7070289 0.7086065 0.7636097 0.7667542 0.8192921 0.8249587 0.9974257 1.0082593 1.0944488 1.1022076 1.1553276 1.1661465 1.2114820 1.2259904 1.3039292 1.3242758 1.3702788 1.3911879 1.4625708 1.4751974 1.5529916 1.5829852 1.6018684 1.6154079 1.7031795 1.7130761 1.7866095 1.8000830 1.8469633 1.8594324 1.9678379 1.9915247 2.0087987 2.0404189 2.0835349 2.0913040 2.1991581 2.2228224 2.3004303 2.3099078 2.3359326 2.3588065 2.4767532 2.4913579 2.5596469 2.5700019 2.6209180 2.6439455 2.7294577 2.7430640 2.7733677 2.7813830 2.8588105 2.8681340 2.9459878 2.9558740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.47619 0.42857 405 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601322 -3.1600849 -3.1587166 -3.1586414 -3.1458535 -3.1457894 -3.1439441 -3.1438554 -3.1406307 -3.1406080 -3.1398315 -3.1398094 0.0391818 0.0525513 0.1316822 0.1432509 0.3189389 0.3275304 0.4121376 0.4192114 0.5267666 0.5305099 0.5444143 0.5471602 0.5758935 0.5769027 0.6000728 0.6015530 0.6543365 0.6586494 0.6683394 0.6717808 0.6773291 0.6797960 0.7059202 0.7070378 0.7665284 0.7688731 0.8134513 0.8173306 1.0068112 1.0149392 1.0916454 1.0999485 1.1769991 1.1880024 1.2262503 1.2335377 1.3033484 1.3119834 1.3681479 1.3779932 1.4728847 1.4819327 1.5349173 1.5614216 1.6035828 1.6218880 1.6911594 1.7009931 1.7957330 1.8070431 1.8417035 1.8526912 1.9717358 1.9937225 1.9998219 2.0287864 2.0865845 2.0910114 2.1996224 2.2174326 2.2931298 2.3093202 2.3531071 2.3871392 2.4469722 2.4650588 2.5615418 2.5706916 2.6305942 2.6448809 2.7269345 2.7439114 2.7625845 2.7847268 2.8507413 2.8618004 2.9455432 2.9536050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 628 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 628 128 allocate hpanel 1.2 MB dimensions 628 128 allocate spanelus 1.2 MB dimensions 628 128 allocate slen 0.6 MB dimensions 628 128 allocate x2 0.6 MB dimensions 628 128 allocate legendre 8.0 MB dimensions 628 13 128 allocate al,bl (row) 0.2 MB dimensions 628 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 628 4 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) 84 allocate YL 0.6 MB dimensions 15 628 4 allocate phsc 0.0 MB dimensions 628 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8255.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8255.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4717.584 Mflops Seclr4(Backtransform (CPU)) : 0.010 3549.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.23810 0.47619 0.47619 406 MATRIX SIZE 628 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600837 -3.1600665 -3.1587278 -3.1587017 -3.1458010 -3.1457783 -3.1439649 -3.1439340 -3.1406103 -3.1406024 -3.1398108 -3.1398038 0.0508631 0.0563375 0.1256503 0.1305298 0.3252160 0.3284732 0.4079423 0.4106917 0.5307928 0.5325749 0.5421712 0.5436468 0.5763450 0.5766854 0.6006505 0.6011659 0.6589462 0.6612968 0.6685618 0.6708720 0.6764038 0.6775383 0.7056026 0.7060140 0.7689548 0.7698602 0.8108582 0.8122795 1.0138192 1.0169468 1.0900872 1.0934621 1.1953090 1.2001004 1.2478694 1.2500458 1.2852792 1.2886504 1.3675435 1.3695773 1.4878803 1.4967415 1.5204848 1.5362363 1.6182161 1.6287391 1.6770203 1.6844325 1.8043461 1.8084383 1.8448795 1.8491295 1.9752433 1.9848040 2.0037486 2.0152421 2.0944875 2.0973065 2.1952082 2.2024088 2.3013292 2.3099313 2.3774532 2.4012627 2.4271637 2.4433764 2.5530217 2.5568559 2.6525607 2.6584977 2.7236063 2.7326778 2.7668672 2.7781083 2.8478861 2.8531541 2.9482061 2.9516900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6860.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8575.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3640.464 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.28571 0.28571 407 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1606255 -3.1600589 -3.1589586 -3.1578281 -3.1463943 -3.1455718 -3.1441392 -3.1427977 -3.1409332 -3.1405365 -3.1402310 -3.1398089 -0.0560315 0.0861365 0.1390156 0.2253947 0.2829471 0.3579655 0.4319742 0.4837664 0.4887790 0.5338242 0.5509952 0.5608920 0.5733134 0.5827219 0.5880623 0.6127142 0.6235725 0.6383960 0.6586706 0.6775280 0.6883316 0.6963129 0.7061183 0.7194686 0.7496463 0.7740626 0.8207706 0.8784060 0.9405812 1.0294986 1.0377297 1.0825859 1.0986582 1.0994607 1.1821474 1.2222401 1.2714568 1.3232511 1.3418430 1.3603092 1.4666962 1.5695838 1.5779318 1.6160141 1.6172422 1.6820366 1.6929014 1.7297737 1.7701975 1.7725494 1.8655541 1.8831999 1.9600324 1.9709055 1.9824546 2.0061925 2.1099975 2.2348270 2.2554270 2.2593694 2.3001925 2.3476300 2.3757119 2.4280619 2.4519305 2.5057657 2.5110211 2.5565131 2.5962202 2.6135691 2.6960061 2.7477016 2.7523763 2.8324721 2.8565789 2.8814685 2.9451806 2.9526643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 637 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 637 128 allocate hpanel 1.2 MB dimensions 637 128 allocate spanelus 1.2 MB dimensions 637 128 allocate slen 0.6 MB dimensions 637 128 allocate x2 0.6 MB dimensions 637 128 allocate legendre 8.1 MB dimensions 637 13 128 allocate al,bl (row) 0.2 MB dimensions 637 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 637 4 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) 84 allocate YL 0.6 MB dimensions 15 637 4 allocate phsc 0.0 MB dimensions 637 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8615.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7953.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4753.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 3651.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.28571 0.33333 408 MATRIX SIZE 637 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1605502 -3.1600493 -3.1589252 -3.1579750 -3.1463200 -3.1455958 -3.1441266 -3.1429981 -3.1408683 -3.1405357 -3.1401458 -3.1398059 -0.0419376 0.0803986 0.1394539 0.2190343 0.2775381 0.3490091 0.4251176 0.4789926 0.4933710 0.5335068 0.5501409 0.5603670 0.5734412 0.5838102 0.5883979 0.6083297 0.6280460 0.6425966 0.6622498 0.6767460 0.6853609 0.6949304 0.7053105 0.7167652 0.7512457 0.7723002 0.8184447 0.8655391 0.9528261 1.0317564 1.0589452 1.0834346 1.1014898 1.1285905 1.1911481 1.2263339 1.2660030 1.3166994 1.3569051 1.3653114 1.4769772 1.5470780 1.5664145 1.6054414 1.6119158 1.6781945 1.6965173 1.7202075 1.7555649 1.7941694 1.8576246 1.9095045 1.9425459 1.9600765 1.9841018 2.0078682 2.0981844 2.2049407 2.2442658 2.2643378 2.2832750 2.3433201 2.3713155 2.4212248 2.4473033 2.5034666 2.5177035 2.5473493 2.6002001 2.6271217 2.6903793 2.7552112 2.7718316 2.8413068 2.8552655 2.8885021 2.9411834 2.9486984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.28571 0.38095 409 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604655 -3.1600671 -3.1588499 -3.1581303 -3.1462255 -3.1456615 -3.1440534 -3.1431942 -3.1408035 -3.1405514 -3.1400605 -3.1398106 -0.0260371 0.0670000 0.1458520 0.2101759 0.2782306 0.3382991 0.4232377 0.4679394 0.5019583 0.5307672 0.5506629 0.5594737 0.5743237 0.5850156 0.5882550 0.6037315 0.6327094 0.6469418 0.6647189 0.6749043 0.6834112 0.6927103 0.7059613 0.7146268 0.7534625 0.7699215 0.8185474 0.8536182 0.9650069 1.0258296 1.0775081 1.0855227 1.1109767 1.1598318 1.1979906 1.2272755 1.2514418 1.3152875 1.3656972 1.3839815 1.4844044 1.5120473 1.5532504 1.6021318 1.6098692 1.6738605 1.6958732 1.7126691 1.7466004 1.8103234 1.8526091 1.9147587 1.9316337 1.9616298 1.9916258 2.0305477 2.0929651 2.1759597 2.2208431 2.2510545 2.2651061 2.3471125 2.3570125 2.4147261 2.4476104 2.4970902 2.5340669 2.5473825 2.6127248 2.6482649 2.6865645 2.7512424 2.7805731 2.8242941 2.8565587 2.9003841 2.9319898 2.9634263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 639 4 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) 84 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8028.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4798.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 3674.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.28571 0.42857 410 MATRIX SIZE 639 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603779 -3.1601224 -3.1587432 -3.1582945 -3.1461206 -3.1457631 -3.1439350 -3.1433998 -3.1407436 -3.1405876 -3.1399852 -3.1398346 -0.0085501 0.0491719 0.1565540 0.1979274 0.2853833 0.3251771 0.4267973 0.4562330 0.5093985 0.5265033 0.5522718 0.5580818 0.5760449 0.5844774 0.5891517 0.5993542 0.6377395 0.6493127 0.6659077 0.6726714 0.6834301 0.6899534 0.7073255 0.7127414 0.7562737 0.7668144 0.8212975 0.8429926 0.9771530 1.0151000 1.0812920 1.0930455 1.1322541 1.1816021 1.2046346 1.2246023 1.2416267 1.3153414 1.3603880 1.4075329 1.4745672 1.4964085 1.5499824 1.5963747 1.6116431 1.6507560 1.6944820 1.7263185 1.7421131 1.8017325 1.8612985 1.8968021 1.9323958 1.9716770 2.0152626 2.0539546 2.0919894 2.1555763 2.1930665 2.2215462 2.2597108 2.3235347 2.3627099 2.4136942 2.4523611 2.4852433 2.5416748 2.5635571 2.6368846 2.6578605 2.6955660 2.7406821 2.7735478 2.8013434 2.8528633 2.8941787 2.9483753 2.9744723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 3572.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.28571 0.47619 411 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602827 -3.1601947 -3.1586056 -3.1584530 -3.1460007 -3.1458782 -3.1437732 -3.1435918 -3.1406812 -3.1406287 -3.1399167 -3.1398660 0.0102047 0.0297266 0.1696622 0.1838731 0.2969617 0.3108297 0.4345053 0.4447536 0.5158469 0.5214980 0.5542980 0.5563101 0.5786827 0.5817930 0.5919287 0.5954146 0.6430468 0.6476130 0.6678297 0.6704645 0.6849055 0.6872068 0.7090903 0.7109507 0.7596318 0.7632755 0.8265675 0.8339136 0.9896294 1.0024708 1.0863109 1.0912390 1.1588503 1.1798533 1.2085060 1.2155082 1.2612271 1.2933428 1.3756163 1.4023293 1.4718568 1.4886353 1.5643040 1.5851897 1.6150418 1.6260000 1.7059850 1.7197937 1.7579107 1.7808087 1.8709794 1.8824575 1.9458562 1.9641994 2.0437810 2.0621126 2.1038422 2.1343002 2.1802421 2.1957793 2.2675430 2.2911556 2.3820345 2.4018031 2.4614128 2.4734194 2.5546987 2.5663369 2.6598658 2.6666899 2.7049403 2.7229668 2.7687105 2.7816404 2.8593066 2.8751475 2.9693022 2.9767756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.33333 0.33333 412 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1604706 -3.1600152 -3.1589223 -3.1581137 -3.1462351 -3.1455842 -3.1441548 -3.1431819 -3.1408034 -3.1405180 -3.1400803 -3.1398024 -0.0281181 0.0807670 0.1363236 0.2109339 0.2733218 0.3408591 0.4155289 0.4675926 0.5017838 0.5351287 0.5489645 0.5599379 0.5731045 0.5844486 0.5881444 0.6044618 0.6328937 0.6470710 0.6658166 0.6772745 0.6825754 0.6943384 0.7034690 0.7142606 0.7527903 0.7711171 0.8145934 0.8534161 0.9663100 1.0437986 1.0702128 1.0970077 1.1173132 1.1368362 1.2006107 1.2317482 1.2637972 1.3211970 1.3586106 1.3671953 1.4786116 1.5456399 1.5522369 1.5803658 1.6061428 1.6723542 1.6966384 1.7124131 1.7346524 1.8189516 1.8684574 1.9124064 1.9285592 1.9407610 1.9918520 2.0190696 2.0827970 2.1833725 2.2359584 2.2662454 2.2780669 2.3387447 2.3724445 2.4183332 2.4439853 2.4926042 2.5170442 2.5450839 2.6087490 2.6267417 2.6856243 2.7649643 2.7777269 2.8422249 2.8604375 2.8885579 2.9391523 2.9505894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4686.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.33333 0.38095 413 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603839 -3.1600175 -3.1588834 -3.1582623 -3.1461370 -3.1456181 -3.1441260 -3.1433759 -3.1407409 -3.1405228 -3.1400131 -3.1398096 -0.0125785 0.0730993 0.1388522 0.2007456 0.2749078 0.3318331 0.4108465 0.4549258 0.5094932 0.5343038 0.5486849 0.5587711 0.5741325 0.5846749 0.5879414 0.6004003 0.6379867 0.6518230 0.6680756 0.6763842 0.6809507 0.6923312 0.7036042 0.7121815 0.7549208 0.7695552 0.8128679 0.8422415 0.9795272 1.0412943 1.0899219 1.1015659 1.1290179 1.1622459 1.2072588 1.2292158 1.2618285 1.3143976 1.3656102 1.3861053 1.4768964 1.5179431 1.5396857 1.5759439 1.5998694 1.6690800 1.6781831 1.7126164 1.7333938 1.8322300 1.8662309 1.8964480 1.9239575 1.9482601 2.0019631 2.0415079 2.0815732 2.1618780 2.2138649 2.2519050 2.2716692 2.3366973 2.3683528 2.4115250 2.4408097 2.4827299 2.5307736 2.5559119 2.6135686 2.6438928 2.6784563 2.7565263 2.7693598 2.8285207 2.8601972 2.8982123 2.9463539 2.9618323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4900.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 3680.914 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.33333 0.42857 414 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602936 -3.1600547 -3.1588057 -3.1584138 -3.1460274 -3.1456938 -3.1440406 -3.1435669 -3.1406829 -3.1405455 -3.1399518 -3.1398263 0.0044223 0.0586061 0.1475480 0.1879493 0.2822534 0.3202591 0.4124631 0.4419747 0.5162059 0.5312325 0.5500818 0.5569315 0.5761320 0.5839816 0.5882765 0.5965376 0.6433425 0.6549741 0.6683936 0.6744526 0.6819041 0.6895468 0.7048658 0.7103521 0.7576551 0.7672453 0.8139198 0.8323921 0.9924926 1.0312431 1.1039156 1.1078875 1.1428757 1.1818374 1.2117985 1.2325617 1.2569821 1.3065093 1.3666637 1.4053920 1.4711119 1.4955185 1.5353274 1.5766665 1.5950308 1.6426565 1.6789021 1.7064148 1.7518394 1.8215137 1.8588820 1.8831778 1.9281672 1.9657605 2.0168155 2.0558627 2.0952620 2.1487886 2.1890089 2.2245043 2.2690286 2.3289507 2.3565635 2.4046454 2.4485746 2.4770055 2.5539946 2.5640214 2.6192477 2.6612436 2.6824843 2.7369867 2.7563261 2.8008518 2.8634288 2.8951234 2.9581617 2.9857791 2.9965558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.33333 0.47619 415 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602012 -3.1601182 -3.1586936 -3.1585596 -3.1459101 -3.1457943 -3.1439082 -3.1437466 -3.1406267 -3.1405810 -3.1398962 -3.1398554 0.0224864 0.0409513 0.1598564 0.1738140 0.2935848 0.3068959 0.4193673 0.4297239 0.5219864 0.5269914 0.5523033 0.5546884 0.5787943 0.5816696 0.5902054 0.5930842 0.6488451 0.6535677 0.6697886 0.6724204 0.6839871 0.6866238 0.7066413 0.7085279 0.7608496 0.7642095 0.8178132 0.8241299 1.0055242 1.0186591 1.1094623 1.1117652 1.1608870 1.1769427 1.2238207 1.2362273 1.2627591 1.2884716 1.3776958 1.3992082 1.4723925 1.4864115 1.5450322 1.5648095 1.6010173 1.6172664 1.6874597 1.6974068 1.7747516 1.7989644 1.8583672 1.8678409 1.9482734 1.9648046 2.0363507 2.0533825 2.1166382 2.1405497 2.1770784 2.1973874 2.2768484 2.3008707 2.3683079 2.3882953 2.4623793 2.4732190 2.5666946 2.5702635 2.6321810 2.6538872 2.7031767 2.7261463 2.7481788 2.7705419 2.8713552 2.8833439 2.9692182 2.9799012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 1808.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.38095 0.33333 416 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1603838 -3.1600180 -3.1588832 -3.1582622 -3.1461372 -3.1456184 -3.1441259 -3.1433760 -3.1407404 -3.1405228 -3.1400130 -3.1398098 -0.0125789 0.0730985 0.1388468 0.2007398 0.2749315 0.3319359 0.4106641 0.4548113 0.5095096 0.5341740 0.5493570 0.5592072 0.5729181 0.5840084 0.5886581 0.6009703 0.6379581 0.6517180 0.6680278 0.6763262 0.6809413 0.6926907 0.7032304 0.7121744 0.7548740 0.7694054 0.8130940 0.8423493 0.9796801 1.0415659 1.0899364 1.1009109 1.1286851 1.1627703 1.2066382 1.2299298 1.2565058 1.3253091 1.3648843 1.3815383 1.4767350 1.5143522 1.5414173 1.5743480 1.6063522 1.6587057 1.6836501 1.7108527 1.7379830 1.8291729 1.8664700 1.8993396 1.9191061 1.9595280 2.0001306 2.0364493 2.0772504 2.1643126 2.2066190 2.2583546 2.2745981 2.3372796 2.3694296 2.4133863 2.4349334 2.4981908 2.5147711 2.5504090 2.6191716 2.6416770 2.6841862 2.7467337 2.7840098 2.8251833 2.8716361 2.8828990 2.9349495 2.9653994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3640.464 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.38095 0.38095 417 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602959 -3.1599942 -3.1588861 -3.1584002 -3.1460365 -3.1456122 -3.1441483 -3.1435576 -3.1406815 -3.1405125 -3.1399663 -3.1398122 0.0024708 0.0740478 0.1343704 0.1889533 0.2774879 0.3263223 0.4020742 0.4408279 0.5163531 0.5359185 0.5478621 0.5578638 0.5732053 0.5824540 0.5893313 0.5982017 0.6434236 0.6567490 0.6702505 0.6773989 0.6784446 0.6911214 0.7024417 0.7101122 0.7569261 0.7689064 0.8093978 0.8320237 0.9936668 1.0475797 1.0986592 1.1168936 1.1470831 1.1734700 1.2091757 1.2281859 1.2689432 1.3200845 1.3664602 1.3967751 1.4662837 1.5131006 1.5206838 1.5581309 1.5977984 1.6494632 1.6687166 1.6971323 1.7531594 1.8315041 1.8657999 1.8901931 1.9217341 1.9561350 2.0083618 2.0455712 2.0848732 2.1525539 2.1876613 2.2577097 2.2763400 2.3290315 2.3765389 2.4012794 2.4310792 2.4779030 2.5254531 2.5721432 2.6192376 2.6443574 2.6798996 2.7219219 2.7811115 2.8235795 2.8570765 2.8912141 2.9390117 2.9786367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.38095 0.42857 418 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602043 -3.1600039 -3.1588480 -3.1585361 -3.1459274 -3.1456475 -3.1441105 -3.1437310 -3.1406269 -3.1405195 -3.1399190 -3.1398235 0.0187747 0.0664273 0.1375675 0.1751938 0.2850357 0.3184107 0.4000969 0.4270164 0.5223220 0.5349342 0.5482863 0.5556902 0.5746200 0.5808087 0.5899783 0.5955594 0.6490017 0.6605669 0.6701165 0.6760930 0.6797699 0.6883824 0.7032028 0.7082997 0.7595776 0.7677350 0.8084054 0.8230151 1.0069896 1.0426314 1.1105183 1.1258806 1.1619353 1.1816793 1.2145703 1.2388882 1.2745210 1.3042935 1.3705118 1.4054642 1.4647512 1.4941571 1.5168019 1.5578078 1.5858294 1.6311033 1.6648367 1.6870442 1.7720256 1.8184872 1.8566242 1.8811197 1.9352001 1.9625671 2.0164263 2.0491674 2.1046305 2.1404047 2.1781507 2.2371605 2.2849697 2.3249840 2.3592725 2.3909375 2.4372191 2.4725695 2.5468623 2.5895846 2.6100411 2.6481488 2.6855137 2.7035272 2.7682643 2.8016253 2.8559516 2.8872020 2.9479944 2.9898527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 1814.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.38095 0.47619 419 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601200 -3.1600495 -3.1587705 -3.1586627 -3.1458192 -3.1457219 -3.1440210 -3.1438899 -3.1405814 -3.1405440 -3.1398778 -3.1398459 0.0357647 0.0523781 0.1475014 0.1608107 0.2957695 0.3076333 0.4048848 0.4145319 0.5274488 0.5317487 0.5504086 0.5530767 0.5766342 0.5788287 0.5911918 0.5931341 0.6545471 0.6593639 0.6714463 0.6742680 0.6822784 0.6852409 0.7047225 0.7065048 0.7626001 0.7655169 0.8106038 0.8156905 1.0199101 1.0322202 1.1212655 1.1271973 1.1713782 1.1775730 1.2346120 1.2509901 1.2715563 1.2871004 1.3782429 1.3939283 1.4741558 1.4831361 1.5258267 1.5466160 1.5889334 1.6080965 1.6703986 1.6787652 1.7886087 1.8033593 1.8556300 1.8662133 1.9515028 1.9632935 2.0303660 2.0460611 2.1155121 2.1285915 2.1885744 2.2133722 2.2956258 2.3176826 2.3498632 2.3699575 2.4560426 2.4696240 2.5714707 2.5880010 2.6111373 2.6277200 2.7033978 2.7093937 2.7560932 2.7709897 2.8644998 2.8759822 2.9619402 2.9782361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6860.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8575.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4731.208 Mflops Seclr4(Backtransform (CPU)) : 0.010 3640.464 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.42857 0.33333 420 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602923 -3.1600555 -3.1588055 -3.1584147 -3.1460278 -3.1456936 -3.1440401 -3.1435669 -3.1406818 -3.1405455 -3.1399514 -3.1398275 0.0044215 0.0586051 0.1475372 0.1879357 0.2823225 0.3204313 0.4121294 0.4417282 0.5162085 0.5310630 0.5514126 0.5580117 0.5734761 0.5815267 0.5904711 0.5980743 0.6432254 0.6547216 0.6684260 0.6742060 0.6820122 0.6900380 0.7043211 0.7102894 0.7575103 0.7669392 0.8143596 0.8326635 0.9929015 1.0318803 1.1033117 1.1058983 1.1444569 1.1855311 1.2088182 1.2214183 1.2589033 1.3253218 1.3629714 1.4012970 1.4689853 1.4888501 1.5357266 1.5792759 1.6067325 1.6306109 1.6794617 1.7063280 1.7570194 1.8192765 1.8600704 1.8761598 1.9349284 1.9838637 2.0123092 2.0505048 2.0746031 2.1513185 2.1799111 2.2391460 2.2743467 2.3410592 2.3477389 2.4043893 2.4442370 2.4978783 2.5205800 2.5575153 2.6381450 2.6512090 2.6997837 2.7218194 2.7758070 2.8009661 2.8674389 2.8771173 2.9473465 2.9757084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.42857 0.38095 421 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602052 -3.1600045 -3.1588476 -3.1585357 -3.1459276 -3.1456477 -3.1441104 -3.1437312 -3.1406263 -3.1405203 -3.1399189 -3.1398236 0.0187741 0.0664262 0.1375604 0.1751847 0.2850940 0.3185449 0.3998627 0.4268497 0.5222734 0.5345863 0.5495584 0.5566867 0.5725333 0.5789831 0.5914087 0.5967781 0.6488838 0.6602186 0.6705123 0.6753815 0.6802069 0.6887907 0.7027427 0.7082250 0.7594464 0.7674825 0.8087640 0.8232340 1.0073472 1.0432120 1.1093133 1.1255807 1.1612614 1.1888892 1.2092092 1.2264812 1.2776894 1.3232331 1.3658965 1.4040116 1.4571939 1.4904243 1.5172734 1.5630455 1.5945899 1.6192976 1.6688522 1.6867797 1.7747428 1.8167657 1.8566261 1.8743254 1.9424730 1.9748467 2.0165859 2.0483429 2.0815358 2.1344965 2.1820558 2.2488304 2.2896903 2.3273756 2.3615881 2.3865389 2.4370404 2.4792885 2.5311404 2.5723369 2.6205387 2.6585983 2.6862159 2.7056338 2.7805740 2.7974275 2.8580317 2.8732414 2.9464200 2.9809469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) : 0.1 number of local orbitals, nlo (hamilt) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3583.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.42857 0.42857 422 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601197 -3.1599830 -3.1588562 -3.1586518 -3.1458273 -3.1456379 -3.1441309 -3.1438827 -3.1405800 -3.1405119 -3.1398879 -3.1398285 0.0339993 0.0686552 0.1322364 0.1609076 0.2921446 0.3160072 0.3929480 0.4127608 0.5275210 0.5362766 0.5483937 0.5544181 0.5728670 0.5769884 0.5920444 0.5953622 0.6544542 0.6648001 0.6708259 0.6766040 0.6789209 0.6862627 0.7026287 0.7064885 0.7619482 0.7676874 0.8055001 0.8151572 1.0204633 1.0463921 1.1131422 1.1333895 1.1789682 1.1924270 1.2216768 1.2383971 1.2871124 1.3065341 1.3694153 1.3983020 1.4621652 1.4931354 1.4998984 1.5536374 1.5796566 1.6177190 1.6552186 1.6740050 1.7845644 1.8028693 1.8557028 1.8841889 1.9479899 1.9682241 2.0183567 2.0455755 2.1014515 2.1170693 2.1919252 2.2403431 2.3040961 2.3217750 2.3542982 2.3937827 2.4226142 2.4617238 2.5459401 2.5863771 2.6161458 2.6421533 2.6813942 2.7096969 2.7690463 2.7934110 2.8450020 2.8664763 2.9495784 2.9805009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.42857 0.47619 423 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600462 -3.1599978 -3.1588224 -3.1587505 -3.1457362 -3.1456697 -3.1440948 -3.1440074 -3.1405435 -3.1405203 -3.1398605 -3.1398401 0.0491147 0.0620032 0.1360736 0.1469805 0.3013240 0.3101094 0.3935524 0.4009607 0.5319179 0.5351526 0.5493398 0.5517394 0.5739387 0.5753593 0.5928127 0.5939561 0.6597553 0.6642268 0.6726607 0.6757673 0.6802698 0.6831730 0.7035297 0.7049074 0.7646286 0.7667666 0.8055419 0.8090056 1.0322229 1.0416919 1.1201144 1.1286335 1.1903128 1.1941706 1.2434283 1.2562765 1.2794880 1.2871664 1.3746063 1.3845598 1.4755641 1.4846374 1.5081019 1.5324862 1.5875613 1.6066773 1.6525668 1.6627690 1.7877381 1.7925390 1.8662059 1.8790374 1.9561483 1.9648218 2.0237508 2.0387380 2.1083743 2.1157909 2.2034860 2.2223188 2.3144200 2.3323697 2.3448665 2.3724573 2.4369247 2.4521540 2.5576859 2.5754509 2.6226766 2.6309161 2.6944163 2.7108776 2.7617061 2.7762651 2.8467940 2.8560505 2.9579449 2.9701305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.47619 0.33333 424 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602011 -3.1601182 -3.1586937 -3.1585599 -3.1459101 -3.1457944 -3.1439087 -3.1437465 -3.1406267 -3.1405808 -3.1398961 -3.1398555 0.0224851 0.0409499 0.1598404 0.1737964 0.2937090 0.3070653 0.4189850 0.4293794 0.5219464 0.5268783 0.5539500 0.5562464 0.5752877 0.5782212 0.5928894 0.5954564 0.6486251 0.6532791 0.6697741 0.6722226 0.6841903 0.6869793 0.7062079 0.7083013 0.7605930 0.7638749 0.8183286 0.8245601 1.0061751 1.0194152 1.1076843 1.1096405 1.1653116 1.1849496 1.2091103 1.2185331 1.2766927 1.3055378 1.3767741 1.3997723 1.4627603 1.4761772 1.5509390 1.5750673 1.6048109 1.6073670 1.6865537 1.6970637 1.7794271 1.8013558 1.8546982 1.8604965 1.9606388 1.9814070 2.0336290 2.0502914 2.0861861 2.1198458 2.1888954 2.2144589 2.2847059 2.3099881 2.3645625 2.3858568 2.4640106 2.4831628 2.5386419 2.5547446 2.6492703 2.6706006 2.6952754 2.7219330 2.7618688 2.7796124 2.8646947 2.8688210 2.9652280 2.9755523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 635 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 635 128 allocate hpanel 1.2 MB dimensions 635 128 allocate spanelus 1.2 MB dimensions 635 128 allocate slen 0.6 MB dimensions 635 128 allocate x2 0.6 MB dimensions 635 128 allocate legendre 8.1 MB dimensions 635 13 128 allocate al,bl (row) 0.2 MB dimensions 635 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 635 4 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) 84 allocate YL 0.6 MB dimensions 15 635 4 allocate phsc 0.0 MB dimensions 635 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7878.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4877.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 1814.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.47619 0.38095 425 MATRIX SIZE 635 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601200 -3.1600491 -3.1587709 -3.1586637 -3.1458187 -3.1457221 -3.1440209 -3.1438895 -3.1405809 -3.1405441 -3.1398787 -3.1398470 0.0357637 0.0523766 0.1474896 0.1607978 0.2958980 0.3078065 0.4045461 0.4142326 0.5272631 0.5314068 0.5523581 0.5548964 0.5732010 0.5755366 0.5935076 0.5953217 0.6542627 0.6589161 0.6717393 0.6739116 0.6826395 0.6856470 0.7042374 0.7062357 0.7622985 0.7651394 0.8111353 0.8161347 1.0206058 1.0330380 1.1192232 1.1255944 1.1746732 1.1869818 1.2166023 1.2268368 1.2915104 1.3126314 1.3744334 1.3941203 1.4576551 1.4709736 1.5360383 1.5616280 1.5890307 1.5982148 1.6727362 1.6790201 1.7918861 1.8044596 1.8506093 1.8585708 1.9659333 1.9795285 2.0342372 2.0504329 2.0767845 2.1007813 2.2045126 2.2302359 2.3069659 2.3289039 2.3445479 2.3645117 2.4571050 2.4745970 2.5440559 2.5613779 2.6246911 2.6467767 2.7019714 2.7305844 2.7579605 2.7744219 2.8573195 2.8615012 2.9603115 2.9735744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 629 128 allocate hpanel 1.2 MB dimensions 629 128 allocate spanelus 1.2 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 629 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 629 4 allocate phsc 0.0 MB dimensions 629 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8295.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7657.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4915.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 1780.384 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.47619 0.42857 426 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600470 -3.1599976 -3.1588223 -3.1587504 -3.1457365 -3.1456701 -3.1440948 -3.1440074 -3.1405436 -3.1405207 -3.1398601 -3.1398402 0.0491139 0.0620020 0.1360688 0.1469751 0.3013917 0.3101963 0.3934004 0.4008259 0.5317346 0.5348423 0.5504546 0.5527464 0.5723715 0.5738546 0.5937680 0.5948887 0.6595668 0.6638504 0.6730841 0.6754811 0.6805629 0.6833258 0.7032939 0.7047525 0.7644656 0.7665736 0.8058072 0.8092302 1.0325710 1.0420971 1.1195460 1.1280666 1.1928878 1.1996762 1.2301273 1.2375452 1.2954534 1.3054999 1.3707337 1.3831341 1.4647032 1.4753639 1.5181273 1.5413597 1.5857993 1.6021173 1.6552607 1.6634808 1.7880163 1.7925646 1.8632695 1.8756374 1.9639332 1.9725310 2.0273736 2.0422783 2.0914445 2.0969281 2.2135522 2.2316259 2.3174359 2.3288419 2.3500869 2.3768909 2.4325367 2.4502747 2.5506500 2.5673233 2.6199623 2.6330015 2.7037634 2.7293893 2.7562804 2.7748465 2.8425256 2.8498082 2.9574260 2.9687431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8414.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 1797.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.28571 0.47619 0.47619 427 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1599972 -3.1599798 -3.1588395 -3.1588148 -3.1456782 -3.1456547 -3.1441216 -3.1440896 -3.1405230 -3.1405139 -3.1398500 -3.1398418 0.0604703 0.0657514 0.1308104 0.1354336 0.3073567 0.3107370 0.3884009 0.3913146 0.5350295 0.5363032 0.5495146 0.5505400 0.5723746 0.5728801 0.5939535 0.5943395 0.6640024 0.6661791 0.6739432 0.6757644 0.6795706 0.6809474 0.7031699 0.7037094 0.7664003 0.7672104 0.8033807 0.8046429 1.0413168 1.0450356 1.1191871 1.1228812 1.2065313 1.2085576 1.2518941 1.2571365 1.2816850 1.2857533 1.3702533 1.3739080 1.4788786 1.4873766 1.5025437 1.5172651 1.5982831 1.6092603 1.6392088 1.6468568 1.7833940 1.7846148 1.8779618 1.8835157 1.9662615 1.9707525 2.0173935 2.0260255 2.1052965 2.1095182 2.2129618 2.2200597 2.3253425 2.3338109 2.3661895 2.3868697 2.4161472 2.4294709 2.5461521 2.5531645 2.6357643 2.6425379 2.7004554 2.7129851 2.7649718 2.7743586 2.8339093 2.8382072 2.9577396 2.9621351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4762.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.33333 428 MATRIX SIZE 630 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1603877 -3.1599709 -3.1589442 -3.1582481 -3.1461436 -3.1455449 -3.1442129 -3.1433631 -3.1407361 -3.1404852 -3.1400365 -3.1398058 -0.0145849 0.0838111 0.1343123 0.2030397 0.2682942 0.3317162 0.4036924 0.4543269 0.5093598 0.5375305 0.5486971 0.5602817 0.5718040 0.5854200 0.5865325 0.6001069 0.6379917 0.6517339 0.6697539 0.6786653 0.6808037 0.6948164 0.7005906 0.7118674 0.7539827 0.7699015 0.8099870 0.8421439 0.9817579 1.0649423 1.0752279 1.1262049 1.1308696 1.1338470 1.2117962 1.2403533 1.2723813 1.3109152 1.3601110 1.3648547 1.4764162 1.5410531 1.5536933 1.5681848 1.5788957 1.6598844 1.6823633 1.7015860 1.7265966 1.8393551 1.8882617 1.9118172 1.9170215 1.9260572 2.0023027 2.0188373 2.0694509 2.1670950 2.2454869 2.2676557 2.2746061 2.3433159 2.3651083 2.4052858 2.4581151 2.4957894 2.5112113 2.5211545 2.6149244 2.6212634 2.6754952 2.7738911 2.7816094 2.8400112 2.8601711 2.8797725 2.9524015 2.9545580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.38095 429 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602983 -3.1599577 -3.1589336 -3.1583902 -3.1460392 -3.1455513 -3.1442159 -3.1435497 -3.1406720 -3.1404774 -3.1399893 -3.1398166 0.0005819 0.0797503 0.1360039 0.1935179 0.2689531 0.3229289 0.3964518 0.4400307 0.5163016 0.5377683 0.5489336 0.5598960 0.5716444 0.5845672 0.5864358 0.5962022 0.6433150 0.6566701 0.6722031 0.6776859 0.6807132 0.6936023 0.7000859 0.7097845 0.7557382 0.7685259 0.8073166 0.8318766 0.9968901 1.0635021 1.0972666 1.1281839 1.1400126 1.1659072 1.2182841 1.2448268 1.2613699 1.3116318 1.3662515 1.3779430 1.4708673 1.5205483 1.5340565 1.5654834 1.5746465 1.6461473 1.6587388 1.6892515 1.7460300 1.8375493 1.8794557 1.8967450 1.9193206 1.9515338 2.0018648 2.0342523 2.0736091 2.1585285 2.2247025 2.2518158 2.2803911 2.3452063 2.3640073 2.4029353 2.4453594 2.4924592 2.5122583 2.5310417 2.6162287 2.6384336 2.6643508 2.7492142 2.7795915 2.8260428 2.8647232 2.8772330 2.9567742 2.9728893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 639 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8697.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8028.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4798.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 1837.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.42857 430 MATRIX SIZE 639 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602072 -3.1599827 -3.1588829 -3.1585347 -3.1459258 -3.1456073 -3.1441591 -3.1437331 -3.1406141 -3.1404914 -3.1399431 -3.1398371 0.0170865 0.0679507 0.1436870 0.1817127 0.2754053 0.3119871 0.3961430 0.4257918 0.5223488 0.5355154 0.5508935 0.5584900 0.5727667 0.5818762 0.5874241 0.5932046 0.6487976 0.6602639 0.6717904 0.6761934 0.6826307 0.6910454 0.7014437 0.7078736 0.7580697 0.7665268 0.8072907 0.8229103 1.0115570 1.0532036 1.1181576 1.1293493 1.1531954 1.1962855 1.2173356 1.2440166 1.2517300 1.3112244 1.3689974 1.3973841 1.4655247 1.4907598 1.5255728 1.5643274 1.5795729 1.6180956 1.6552509 1.6786504 1.7684439 1.8232282 1.8612959 1.8797012 1.9358593 1.9709424 2.0119035 2.0505420 2.0837976 2.1609795 2.1913902 2.2322261 2.2827272 2.3384055 2.3642508 2.4048327 2.4379595 2.4726442 2.5302614 2.5490138 2.6233424 2.6471345 2.6793275 2.7155538 2.7605473 2.8005577 2.8701508 2.8754745 2.9642457 2.9886403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.47619 431 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601161 -3.1600359 -3.1587889 -3.1586696 -3.1458062 -3.1456959 -3.1440486 -3.1439002 -3.1405616 -3.1405184 -3.1398972 -3.1398609 0.0344627 0.0519132 0.1552492 0.1684687 0.2861463 0.2990730 0.4022471 0.4127387 0.5275379 0.5319370 0.5536196 0.5562875 0.5751704 0.5784356 0.5889822 0.5909135 0.6543287 0.6590998 0.6725680 0.6748439 0.6851018 0.6879781 0.7036231 0.7058656 0.7608916 0.7638704 0.8101693 0.8155438 1.0259750 1.0400870 1.1279526 1.1305201 1.1737384 1.1956971 1.2229328 1.2333727 1.2690772 1.2952982 1.3808597 1.3987842 1.4631831 1.4750303 1.5335281 1.5531242 1.5863670 1.5963932 1.6601734 1.6686416 1.7890123 1.8073196 1.8536518 1.8626675 1.9546026 1.9686738 2.0331884 2.0521890 2.1052733 2.1418939 2.1886563 2.2113010 2.2913683 2.3139856 2.3776532 2.3961169 2.4462041 2.4586996 2.5438766 2.5540592 2.6365291 2.6583074 2.6828375 2.7032628 2.7460922 2.7703608 2.8730367 2.8746409 2.9745507 2.9851649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 632 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 632 128 allocate hpanel 1.2 MB dimensions 632 128 allocate spanelus 1.2 MB dimensions 632 128 allocate slen 0.6 MB dimensions 632 128 allocate x2 0.6 MB dimensions 632 128 allocate legendre 8.0 MB dimensions 632 13 128 allocate al,bl (row) 0.2 MB dimensions 632 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 632 4 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) 84 allocate YL 0.6 MB dimensions 15 632 4 allocate phsc 0.0 MB dimensions 632 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8414.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7767.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4808.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 3594.816 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.38095 0.38095 432 MATRIX SIZE 632 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1602072 -3.1599216 -3.1589569 -3.1585236 -3.1459302 -3.1455212 -3.1442608 -3.1437255 -3.1406080 -3.1404530 -3.1399616 -3.1398283 0.0152494 0.0819489 0.1338656 0.1840318 0.2691658 0.3159858 0.3858150 0.4244930 0.5224967 0.5398480 0.5486109 0.5599457 0.5706497 0.5826643 0.5864551 0.5926062 0.6488604 0.6617610 0.6750790 0.6776651 0.6810207 0.6932099 0.6986561 0.7076338 0.7572036 0.7677248 0.8032613 0.8224108 1.0135207 1.0747772 1.1076020 1.1437002 1.1559464 1.1783757 1.2242561 1.2473738 1.2651283 1.3083044 1.3695637 1.3866175 1.4618358 1.5167711 1.5226441 1.5440365 1.5678058 1.6256918 1.6413362 1.6704481 1.7644057 1.8224616 1.8700346 1.9127938 1.9229391 1.9508435 2.0047410 2.0388879 2.0850003 2.1625101 2.2102296 2.2509061 2.2858270 2.3475399 2.3613352 2.3962842 2.4484069 2.4763840 2.5100959 2.5397600 2.6173219 2.6384394 2.6544441 2.7225355 2.7743714 2.8253186 2.8517216 2.8716082 2.9627078 2.9973860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1783.066 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.38095 0.42857 433 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601153 -3.1599211 -3.1589388 -3.1586556 -3.1458144 -3.1455408 -3.1442455 -3.1438937 -3.1405507 -3.1404503 -3.1399310 -3.1398452 0.0310567 0.0758964 0.1375971 0.1723723 0.2750703 0.3076483 0.3821910 0.4094399 0.5279203 0.5391589 0.5500552 0.5584396 0.5715237 0.5800236 0.5865602 0.5900549 0.6544472 0.6657591 0.6741641 0.6782891 0.6824414 0.6909369 0.6996344 0.7057237 0.7593073 0.7665173 0.8016828 0.8141802 1.0291849 1.0696203 1.1259244 1.1492911 1.1677031 1.2013012 1.2227958 1.2517539 1.2646488 1.3018356 1.3732733 1.3999064 1.4574940 1.4942123 1.5130801 1.5441527 1.5630457 1.6034641 1.6359678 1.6563875 1.7768760 1.8048273 1.8655791 1.9024975 1.9283186 1.9580602 2.0195559 2.0508340 2.1034837 2.1657701 2.1914769 2.2342935 2.2952488 2.3397525 2.3645563 2.3961781 2.4367228 2.4590878 2.5315669 2.5551836 2.6053501 2.6432714 2.6672145 2.6937395 2.7562330 2.7993943 2.8528341 2.8702259 2.9678530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.38095 0.47619 434 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600296 -3.1599599 -3.1588756 -3.1587762 -3.1457019 -3.1456054 -3.1441699 -3.1440462 -3.1405042 -3.1404688 -3.1398977 -3.1398688 0.0473875 0.0630994 0.1471736 0.1595330 0.2850171 0.2967239 0.3863011 0.3961476 0.5325483 0.5363803 0.5528819 0.5558836 0.5737869 0.5768380 0.5871557 0.5883293 0.6599197 0.6646673 0.6751537 0.6775378 0.6848710 0.6878519 0.7016542 0.7037789 0.7618819 0.7644772 0.8031942 0.8075764 1.0440482 1.0579349 1.1409645 1.1485256 1.1816585 1.1968687 1.2390294 1.2528507 1.2683534 1.2879181 1.3821893 1.3963156 1.4650223 1.4773103 1.5159043 1.5319146 1.5702828 1.5851012 1.6383893 1.6457960 1.7834463 1.7918239 1.8707031 1.8850739 1.9394047 1.9525765 2.0423850 2.0581900 2.1208267 2.1466331 2.1967006 2.2153814 2.3072393 2.3267300 2.3691441 2.3853958 2.4400986 2.4498789 2.5515865 2.5596325 2.6062171 2.6290369 2.6805008 2.6949918 2.7421909 2.7650450 2.8603980 2.8666743 2.9782167 2.9943512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3566.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.42857 0.38095 435 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1601155 -3.1599207 -3.1589392 -3.1586556 -3.1458144 -3.1455412 -3.1442454 -3.1438938 -3.1405505 -3.1404510 -3.1399306 -3.1398443 0.0310566 0.0758958 0.1375945 0.1723693 0.2750864 0.3076857 0.3821338 0.4094025 0.5278786 0.5389595 0.5506001 0.5590287 0.5704882 0.5790879 0.5872020 0.5906355 0.6544116 0.6656156 0.6745846 0.6776328 0.6827571 0.6912538 0.6993253 0.7057028 0.7592640 0.7664446 0.8017898 0.8142410 1.0293133 1.0698525 1.1255220 1.1486575 1.1686492 1.2040592 1.2212307 1.2413630 1.2686766 1.3103851 1.3723685 1.3984590 1.4554976 1.4912140 1.5128344 1.5458341 1.5705188 1.5961268 1.6382945 1.6560870 1.7776264 1.8045620 1.8642864 1.9009536 1.9297178 1.9602159 2.0243820 2.0526542 2.0916999 2.1632958 2.1892466 2.2443938 2.2954879 2.3451810 2.3604424 2.3927433 2.4383295 2.4651159 2.5172954 2.5550675 2.6142512 2.6364347 2.6732053 2.6944147 2.7555224 2.8058195 2.8475291 2.8662256 2.9708773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6763.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1783.066 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.42857 0.42857 436 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600271 -3.1598911 -3.1589623 -3.1587715 -3.1457049 -3.1455154 -3.1442812 -3.1440450 -3.1404980 -3.1404323 -3.1399158 -3.1398600 0.0458093 0.0785930 0.1342036 0.1607495 0.2802358 0.3039873 0.3737350 0.3940626 0.5326813 0.5405756 0.5508946 0.5579905 0.5699994 0.5761908 0.5869747 0.5888445 0.6598904 0.6699172 0.6753672 0.6794880 0.6824004 0.6895695 0.6992226 0.7038884 0.7611406 0.7663066 0.7983667 0.8067825 1.0453135 1.0757439 1.1328878 1.1571005 1.1846172 1.2124076 1.2244500 1.2517450 1.2773596 1.3004425 1.3740806 1.4004341 1.4546306 1.4905902 1.4978032 1.5339595 1.5601006 1.5879809 1.6245183 1.6393173 1.7753892 1.7867077 1.8763071 1.9051290 1.9256914 1.9583837 2.0335445 2.0603536 2.1125441 2.1477886 2.2006636 2.2398192 2.3084739 2.3452695 2.3573278 2.3897593 2.4328735 2.4471829 2.5265351 2.5700127 2.5983500 2.6261283 2.6612768 2.6959886 2.7445293 2.8001660 2.8272736 2.8561070 2.9747991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7804.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4831.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 1803.100 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.42857 0.47619 437 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1599520 -3.1599022 -3.1589380 -3.1588704 -3.1456070 -3.1455391 -3.1442552 -3.1441711 -3.1404586 -3.1404357 -3.1398973 -3.1398787 0.0603553 0.0725966 0.1383970 0.1485433 0.2886835 0.2975581 0.3736938 0.3813845 0.5366568 0.5395377 0.5528742 0.5556291 0.5712205 0.5734619 0.5870470 0.5876591 0.6650255 0.6692416 0.6773607 0.6798081 0.6835744 0.6865928 0.7005201 0.7022040 0.7633899 0.7653279 0.7980734 0.8011130 1.0594140 1.0706121 1.1434676 1.1534212 1.1972074 1.2061104 1.2490090 1.2638191 1.2739137 1.2845761 1.3795108 1.3905441 1.4686576 1.4807445 1.4982632 1.5151242 1.5662286 1.5808665 1.6190204 1.6268336 1.7720368 1.7756397 1.8861068 1.8956202 1.9365751 1.9527209 2.0459424 2.0630796 2.1262297 2.1395097 2.2098979 2.2246320 2.3248599 2.3417386 2.3592285 2.3770566 2.4317434 2.4395865 2.5445490 2.5644475 2.5990913 2.6057663 2.6729622 2.6931190 2.7449537 2.7709592 2.8331183 2.8446970 2.9816810 2.9930912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7841.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3617.604 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.47619 0.38095 438 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600293 -3.1599594 -3.1588758 -3.1587770 -3.1457015 -3.1456060 -3.1441697 -3.1440461 -3.1405035 -3.1404680 -3.1398983 -3.1398695 0.0473870 0.0630987 0.1471689 0.1595281 0.2850561 0.2967769 0.3862142 0.3960729 0.5324244 0.5361608 0.5538068 0.5568605 0.5720188 0.5751567 0.5882406 0.5893888 0.6598330 0.6644984 0.6753524 0.6772127 0.6851439 0.6881551 0.7013691 0.7036563 0.7617810 0.7643520 0.8033600 0.8077180 1.0443238 1.0582674 1.1399283 1.1473475 1.1851869 1.2042595 1.2261539 1.2360097 1.2812015 1.3008833 1.3815450 1.3966524 1.4567095 1.4698598 1.5215027 1.5410456 1.5729137 1.5771381 1.6397710 1.6456095 1.7842228 1.7920285 1.8683931 1.8826268 1.9424674 1.9552493 2.0519014 2.0708109 2.0930844 2.1271859 2.2075983 2.2292686 2.3094989 2.3298140 2.3671106 2.3837969 2.4403145 2.4534329 2.5347050 2.5516404 2.6168467 2.6391564 2.6727542 2.7016636 2.7419600 2.7722645 2.8535028 2.8606471 2.9823384 2.9948617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 633 128 allocate hpanel 1.2 MB dimensions 633 128 allocate spanelus 1.2 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 633 4 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) 84 allocate YL 0.6 MB dimensions 15 633 4 allocate phsc 0.0 MB dimensions 633 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8454.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4664.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 3606.201 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.47619 0.42857 439 MATRIX SIZE 633 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1599521 -3.1599019 -3.1589379 -3.1588710 -3.1456069 -3.1455394 -3.1442554 -3.1441705 -3.1404586 -3.1404354 -3.1398967 -3.1398782 0.0603550 0.0725961 0.1383939 0.1485403 0.2887102 0.2975928 0.3736423 0.3813403 0.5365190 0.5393111 0.5536490 0.5564543 0.5699953 0.5723646 0.5876532 0.5882729 0.6649528 0.6690868 0.6776272 0.6793368 0.6839602 0.6868162 0.7003308 0.7021045 0.7633189 0.7652480 0.7981808 0.8012043 1.0595995 1.0708382 1.1429918 1.1528212 1.2000974 1.2115338 1.2364006 1.2470203 1.2870305 1.2981300 1.3781287 1.3904677 1.4599569 1.4729248 1.5059619 1.5236612 1.5657139 1.5766389 1.6206868 1.6268298 1.7722188 1.7756529 1.8846121 1.8942306 1.9382398 1.9536811 2.0550774 2.0717478 2.1092017 2.1217439 2.2200303 2.2348670 2.3230254 2.3386439 2.3631693 2.3820955 2.4289220 2.4372885 2.5371499 2.5583084 2.6002987 2.6136720 2.6719352 2.6992002 2.7445629 2.7764605 2.8267532 2.8405386 2.9838516 2.9944944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8334.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 1786.050 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.47619 0.47619 440 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1598953 -3.1598763 -3.1589615 -3.1589368 -3.1455380 -3.1455126 -3.1442868 -3.1442561 -3.1404300 -3.1404218 -3.1398915 -3.1398855 0.0713667 0.0764189 0.1341929 0.1385392 0.2940934 0.2975827 0.3677986 0.3708803 0.5394592 0.5405690 0.5540237 0.5552337 0.5695098 0.5704009 0.5873756 0.5875792 0.6691805 0.6711513 0.6791008 0.6804800 0.6831352 0.6846710 0.7003573 0.7010285 0.7649221 0.7656770 0.7957523 0.7968817 1.0706999 1.0752411 1.1443165 1.1487956 1.2117333 1.2154823 1.2559655 1.2628831 1.2800597 1.2849685 1.3773230 1.3820890 1.4730017 1.4821515 1.4899272 1.5021263 1.5754618 1.5853354 1.6021638 1.6094729 1.7649526 1.7661461 1.8887167 1.8915958 1.9516074 1.9605001 2.0471297 2.0575498 2.1290175 2.1350183 2.2204501 2.2262328 2.3370863 2.3472346 2.3644530 2.3770844 2.4238110 2.4262845 2.5364483 2.5463645 2.6058474 2.6100369 2.6723081 2.6846054 2.7598671 2.7775771 2.8095330 2.8204063 2.9849064 2.9888055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8575.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4900.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 1800.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.38095 0.38095 0.38095 441 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1601156 -3.1598681 -3.1590079 -3.1586532 -3.1458152 -3.1454606 -3.1443393 -3.1438961 -3.1405405 -3.1404136 -3.1399552 -3.1398508 0.0294156 0.0868972 0.1323662 0.1763369 0.2674242 0.3088771 0.3725845 0.4077451 0.5280954 0.5431276 0.5481842 0.5612233 0.5687235 0.5819277 0.5848869 0.5877103 0.6544523 0.6669496 0.6773385 0.6790968 0.6830175 0.6939373 0.6962268 0.7052332 0.7581836 0.7669815 0.7983795 0.8136176 1.0325409 1.0974514 1.1115412 1.1653267 1.1669628 1.1875812 1.2341460 1.2572614 1.2618733 1.3032603 1.3778252 1.3855070 1.4549287 1.5175205 1.5272554 1.5277898 1.5385012 1.5994597 1.6228254 1.6491731 1.7733277 1.8026930 1.8780678 1.9073537 1.9218704 1.9577710 2.0180558 2.0435300 2.0958791 2.1763046 2.2266252 2.2278128 2.2938090 2.3552147 2.3579589 2.3835675 2.4651410 2.4850757 2.4922895 2.5218849 2.6209981 2.6213035 2.6436225 2.7102965 2.7514257 2.8363715 2.8397699 2.8448766 2.9923516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 634 allocate HS 6.1 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 634 128 allocate hpanel 1.2 MB dimensions 634 128 allocate spanelus 1.2 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 634 4 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) 84 allocate YL 0.6 MB dimensions 15 634 4 allocate phsc 0.0 MB dimensions 634 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8494.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8494.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4854.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 3537.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.38095 0.38095 0.42857 442 MATRIX SIZE 634 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1600215 -3.1598486 -3.1590167 -3.1587788 -3.1456958 -3.1454484 -3.1443574 -3.1440563 -3.1404812 -3.1403954 -3.1399419 -3.1398696 0.0445469 0.0844316 0.1349084 0.1662077 0.2718347 0.3015506 0.3662247 0.3918138 0.5330103 0.5431090 0.5501904 0.5605085 0.5686572 0.5788861 0.5841975 0.5852637 0.6599804 0.6710466 0.6767423 0.6809263 0.6846339 0.6924001 0.6967367 0.7031867 0.7598878 0.7660927 0.7958195 0.8060112 1.0502391 1.0938754 1.1333418 1.1706190 1.1765185 1.2115185 1.2325319 1.2541805 1.2655242 1.3026612 1.3803327 1.3966581 1.4517448 1.4971184 1.5084387 1.5310538 1.5410393 1.5749143 1.6145022 1.6319133 1.7738462 1.7852207 1.8820164 1.9031193 1.9089380 1.9674309 2.0444338 2.0601924 2.1087460 2.1818380 2.2014792 2.2286860 2.3048772 2.3466875 2.3666555 2.3843075 2.4534874 2.4594321 2.5154091 2.5339491 2.5970882 2.6275075 2.6469247 2.6943413 2.7308223 2.8039656 2.8342189 2.8469553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3503.817 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.38095 0.38095 0.47619 443 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1599347 -3.1598720 -3.1589741 -3.1588894 -3.1455812 -3.1454925 -3.1443062 -3.1441982 -3.1404328 -3.1404026 -3.1399183 -3.1398925 0.0599161 0.0741406 0.1433066 0.1546186 0.2807595 0.2916575 0.3686809 0.3781287 0.5371860 0.5406124 0.5539678 0.5576780 0.5709695 0.5746604 0.5841131 0.5845063 0.6652576 0.6697757 0.6786233 0.6807435 0.6866788 0.6895152 0.6989117 0.7011873 0.7621358 0.7644316 0.7964082 0.8000451 1.0666365 1.0815475 1.1543627 1.1663456 1.1903407 1.2081283 1.2422347 1.2510310 1.2758169 1.2928834 1.3873620 1.3975650 1.4587455 1.4737946 1.5085395 1.5216790 1.5512845 1.5605751 1.6129764 1.6190830 1.7714707 1.7750366 1.8796713 1.8876376 1.9316098 1.9544593 2.0728907 2.0838323 2.1160748 2.1469255 2.2097791 2.2216258 2.3201908 2.3361080 2.3738428 2.3834375 2.4424217 2.4445936 2.5339014 2.5428574 2.5929853 2.6159998 2.6560661 2.6833885 2.7315552 2.7650119 2.8384340 2.8446920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 638 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 638 128 allocate hpanel 1.2 MB dimensions 638 128 allocate spanelus 1.2 MB dimensions 638 128 allocate slen 0.6 MB dimensions 638 128 allocate x2 0.6 MB dimensions 638 128 allocate legendre 8.1 MB dimensions 638 13 128 allocate al,bl (row) 0.2 MB dimensions 638 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 638 4 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) 84 allocate YL 0.6 MB dimensions 15 638 4 allocate phsc 0.0 MB dimensions 638 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8656.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7990.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4946.554 Mflops Seclr4(Backtransform (CPU)) : 0.020 1790.994 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.38095 0.42857 0.42857 444 MATRIX SIZE 638 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1599306 -3.1598023 -3.1590628 -3.1588964 -3.1455760 -3.1453967 -3.1444218 -3.1442087 -3.1404221 -3.1403632 -3.1399463 -3.1398979 0.0586987 0.0884089 0.1331118 0.1571807 0.2749106 0.2973315 0.3557380 0.3754645 0.5374824 0.5452108 0.5510748 0.5608480 0.5672491 0.5761926 0.5824655 0.5827695 0.6653091 0.6751402 0.6782465 0.6831770 0.6854916 0.6919868 0.6958998 0.7010497 0.7612948 0.7658997 0.7918329 0.7989342 1.0692833 1.1052830 1.1427943 1.1791945 1.1886367 1.2199834 1.2349761 1.2578328 1.2703221 1.3031919 1.3829625 1.3997834 1.4515439 1.4930691 1.5015737 1.5158761 1.5346681 1.5567869 1.5995929 1.6122204 1.7661275 1.7698954 1.8726814 1.8846760 1.9262972 1.9862569 2.0594449 2.0788783 2.1231815 2.1720813 2.2100562 2.2237209 2.3155774 2.3502833 2.3626004 2.3829420 2.4473806 2.4639256 2.5103637 2.5407455 2.5804092 2.6128746 2.6337639 2.6933973 2.7168448 2.7995238 2.8044877 2.8329109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3503.817 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.38095 0.42857 0.47619 445 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1598485 -3.1598005 -3.1590536 -3.1589922 -3.1454700 -3.1454017 -3.1444126 -3.1443338 -3.1403766 -3.1403550 -3.1399362 -3.1399183 0.0724897 0.0837519 0.1374110 0.1467292 0.2823489 0.2909640 0.3544552 0.3621240 0.5412273 0.5440286 0.5544031 0.5581927 0.5690225 0.5724129 0.5817425 0.5819638 0.6701934 0.6740787 0.6815180 0.6837038 0.6865690 0.6893981 0.6974065 0.6992764 0.7632700 0.7650535 0.7909807 0.7936151 1.0859653 1.0993286 1.1601130 1.1745531 1.1998813 1.2122493 1.2486727 1.2584395 1.2802433 1.2951608 1.3874505 1.3962882 1.4635316 1.4794856 1.4957388 1.5031247 1.5414898 1.5513609 1.5917515 1.5974606 1.7599193 1.7619694 1.8647222 1.8695995 1.9558598 1.9802777 2.0772775 2.0952567 2.1338543 2.1539877 2.2121929 2.2178746 2.3322428 2.3463904 2.3655485 2.3772230 2.4440120 2.4524259 2.5297256 2.5438905 2.5739730 2.5869211 2.6466253 2.6717771 2.7325791 2.7638142 2.8095149 2.8205562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7730.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4962.757 Mflops Seclr4(Backtransform (CPU)) : 0.010 3503.817 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.38095 0.47619 0.42857 446 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1598481 -3.1598003 -3.1590539 -3.1589923 -3.1454702 -3.1454016 -3.1444127 -3.1443337 -3.1403769 -3.1403547 -3.1399353 -3.1399175 0.0724893 0.0837519 0.1374095 0.1467278 0.2823558 0.2909732 0.3544440 0.3621150 0.5411655 0.5439125 0.5547250 0.5586058 0.5684437 0.5719188 0.5820586 0.5821836 0.6701793 0.6740341 0.6816036 0.6834039 0.6868234 0.6895766 0.6972771 0.6992281 0.7632539 0.7650306 0.7910066 0.7936406 1.0860198 1.0994094 1.1598945 1.1740771 1.2012577 1.2142605 1.2444300 1.2533074 1.2845401 1.2988436 1.3872619 1.3964534 1.4596866 1.4747565 1.4991294 1.5092942 1.5416293 1.5482752 1.5923873 1.5973431 1.7599825 1.7619556 1.8646028 1.8694824 1.9557961 1.9798562 2.0840981 2.1003447 2.1248373 2.1418864 2.2183097 2.2238315 2.3298081 2.3425925 2.3702320 2.3796856 2.4431594 2.4507051 2.5246905 2.5454733 2.5727606 2.5909011 2.6459253 2.6729974 2.7328868 2.7661108 2.8070720 2.8193925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 631 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 631 128 allocate hpanel 1.2 MB dimensions 631 128 allocate spanelus 1.2 MB dimensions 631 128 allocate slen 0.6 MB dimensions 631 128 allocate x2 0.6 MB dimensions 631 128 allocate legendre 8.0 MB dimensions 631 13 128 allocate al,bl (row) 0.2 MB dimensions 631 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 631 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 631 4 allocate phsc 0.0 MB dimensions 631 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8374.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8374.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 4785.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 3503.817 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.38095 0.47619 0.47619 447 MATRIX SIZE 631 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1597842 -3.1597647 -3.1590905 -3.1590667 -3.1453864 -3.1453600 -3.1444608 -3.1444303 -3.1403404 -3.1403322 -3.1399424 -3.1399363 0.0831912 0.0879604 0.1343151 0.1384089 0.2870582 0.2906017 0.3474036 0.3506158 0.5440749 0.5452182 0.5561831 0.5580545 0.5676196 0.5691705 0.5810684 0.5811528 0.6741823 0.6759618 0.6836151 0.6848696 0.6863782 0.6880810 0.6971784 0.6979779 0.7646886 0.7654199 0.7882692 0.7892967 1.1004484 1.1063550 1.1635165 1.1702381 1.2119487 1.2175508 1.2484477 1.2535894 1.2931914 1.2996416 1.3863550 1.3909534 1.4701303 1.4801675 1.4850198 1.4921060 1.5477224 1.5532840 1.5750073 1.5791418 1.7535920 1.7546501 1.8538430 1.8557879 1.9836975 1.9960090 2.0772573 2.0902955 2.1470060 2.1558235 2.2134029 2.2165146 2.3425202 2.3510497 2.3634604 2.3715066 2.4479561 2.4545611 2.5227396 2.5358681 2.5717185 2.5770502 2.6457744 2.6574116 2.7478061 2.7697868 2.7813001 2.7957772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 6.0 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 627 128 allocate hpanel 1.2 MB dimensions 627 128 allocate spanelus 1.2 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 627 4 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) 84 allocate YL 0.6 MB dimensions 15 627 4 allocate phsc 0.0 MB dimensions 627 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8216.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 8216.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4868.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 1729.768 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.42857 0.42857 0.42857 448 MATRIX SIZE 627 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1598294 -3.1597257 -3.1591367 -3.1590103 -3.1454420 -3.1453018 -3.1445234 -3.1443589 -3.1403537 -3.1403072 -3.1399642 -3.1399276 0.0720660 0.0953284 0.1309199 0.1502772 0.2762694 0.2942632 0.3421697 0.3583781 0.5418228 0.5498375 0.5502946 0.5634206 0.5641427 0.5764790 0.5766257 0.5798155 0.6704597 0.6789277 0.6810055 0.6856358 0.6878963 0.6929810 0.6935904 0.6984209 0.7624663 0.7660961 0.7868853 0.7921263 1.0910766 1.1281995 1.1474240 1.1942870 1.1955537 1.2173585 1.2361998 1.2571679 1.2774624 1.3124475 1.3883187 1.3993638 1.4541208 1.4987202 1.5027586 1.5060916 1.5084250 1.5348411 1.5808394 1.5907146 1.7566245 1.7603038 1.8469930 1.8570637 1.9586493 2.0177605 2.0766357 2.0976270 2.1368951 2.1781476 2.2003217 2.2171277 2.3254697 2.3506096 2.3730164 2.3731355 2.4554505 2.4919164 2.5021824 2.5190782 2.5659809 2.5900858 2.6189008 2.6808258 2.7110523 2.7850932 2.7853162 2.8084872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 630 allocate HS 6.1 MB allocate Z 9.6 MB allocate spanel 1.2 MB dimensions 630 128 allocate hpanel 1.2 MB dimensions 630 128 allocate spanelus 1.2 MB dimensions 630 128 allocate slen 0.6 MB dimensions 630 128 allocate x2 0.6 MB dimensions 630 128 allocate legendre 8.0 MB dimensions 630 13 128 allocate al,bl (row) 0.2 MB dimensions 630 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 630 4 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) 84 allocate YL 0.6 MB dimensions 15 630 4 allocate phsc 0.0 MB dimensions 630 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11113.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7693.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 4939.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 3492.720 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.42857 0.42857 0.47619 449 MATRIX SIZE 630 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1597480 -3.1597050 -3.1591578 -3.1591081 -3.1453342 -3.1452784 -3.1445517 -3.1444868 -3.1403061 -3.1402875 -3.1399738 -3.1399589 0.0847395 0.0940841 0.1334181 0.1413790 0.2825309 0.2899117 0.3380076 0.3447562 0.5453952 0.5481010 0.5550559 0.5597571 0.5669971 0.5713055 0.5770758 0.5780484 0.6749703 0.6782262 0.6850547 0.6866122 0.6885472 0.6908235 0.6947406 0.6965142 0.7642681 0.7657782 0.7849685 0.7870373 1.1098574 1.1244926 1.1684126 1.1893691 1.2036395 1.2116125 1.2391036 1.2490140 1.2973898 1.3121924 1.3909226 1.3974931 1.4640524 1.4804154 1.4948568 1.4997796 1.5195498 1.5282899 1.5695203 1.5741522 1.7522128 1.7547599 1.8339150 1.8383078 1.9917772 2.0173142 2.1003535 2.1206894 2.1390157 2.1512333 2.2029253 2.2129541 2.3403182 2.3503128 2.3706103 2.3733024 2.4619455 2.4748323 2.5223761 2.5273427 2.5534889 2.5625794 2.6278191 2.6527792 2.7286373 2.7559372 2.7828166 2.7920803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 5081.668 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.42857 0.47619 0.47619 450 MATRIX SIZE 636 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.1596697 -3.1596511 -3.1592203 -3.1591989 -3.1452315 -3.1452058 -3.1446336 -3.1446056 -3.1402582 -3.1402505 -3.1400022 -3.1399957 0.0953144 0.0996375 0.1305003 0.1343250 0.2870282 0.2904401 0.3287114 0.3318979 0.5485733 0.5499392 0.5566733 0.5593296 0.5665140 0.5688386 0.5751959 0.5757799 0.6788515 0.6804271 0.6871959 0.6883385 0.6886598 0.6904773 0.6938211 0.6947491 0.7658658 0.7665740 0.7814619 0.7823626 1.1286382 1.1367308 1.1747744 1.1870465 1.2103348 1.2142723 1.2318254 1.2383463 1.3156168 1.3226096 1.3888121 1.3929089 1.4720409 1.4827333 1.4862057 1.4916183 1.5198098 1.5247245 1.5523901 1.5554951 1.7501942 1.7517470 1.8159959 1.8180802 2.0249686 2.0398582 2.1016193 2.1199829 2.1510921 2.1636223 2.1895244 2.2001339 2.3521842 2.3574341 2.3683288 2.3702467 2.4761240 2.4870451 2.5089192 2.5250598 2.5438870 2.5511654 2.6215273 2.6331017 2.7368633 2.7548498 2.7585783 2.7692196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 636 allocate HS 6.2 MB allocate Z 9.7 MB allocate spanel 1.2 MB dimensions 636 128 allocate hpanel 1.2 MB dimensions 636 128 allocate spanelus 1.2 MB dimensions 636 128 allocate slen 0.6 MB dimensions 636 128 allocate x2 0.6 MB dimensions 636 128 allocate legendre 8.1 MB dimensions 636 13 128 allocate al,bl (row) 0.2 MB dimensions 636 12 allocate al,bl (col) 0.0 MB dimensions 128 12 allocate YL 0.6 MB dimensions 15 636 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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) 84 allocate YL 0.6 MB dimensions 15 636 4 allocate phsc 0.0 MB dimensions 636 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8575.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 7915.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 5081.668 Mflops Seclr4(Backtransform (CPU)) : 0.020 1779.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.47619 0.47619 0.47619 451 MATRIX SIZE 636 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.1595632 -3.1595509 -3.1593272 -3.1593140 -3.1450887 -3.1450717 -3.1447751 -3.1447574 -3.1401897 -3.1401849 -3.1400552 -3.1400509 0.1062216 0.1089405 0.1249030 0.1274383 0.2925355 0.2947496 0.3149217 0.3170544 0.5523065 0.5535486 0.5566514 0.5586945 0.5667631 0.5685960 0.5712147 0.5720958 0.6828646 0.6838812 0.6885285 0.6899670 0.6900257 0.6909474 0.6917996 0.6922252 0.7681633 0.7686448 0.7764206 0.7769692 1.1521723 1.1603275 1.1780939 1.1926550 1.2088459 1.2109490 1.2192592 1.2230160 1.3387052 1.3432603 1.3805099 1.3840075 1.4794280 1.4855035 1.4918995 1.4949971 1.5064769 1.5114174 1.5330052 1.5356158 1.7546165 1.7559376 1.7896056 1.7910726 2.0629444 2.0760456 2.1099469 2.1299734 2.1532953 2.1606470 2.1699244 2.1813422 2.3634616 2.3663909 2.3717142 2.3723052 2.4907975 2.4941090 2.5003149 2.5108621 2.5467568 2.5529977 2.6011374 2.6082253 2.7352405 2.7444298 2.7449701 2.7490488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 451 ===> TOTAL CPU TIME: 0.7 (INIT = 0.0 + K-POINTS = 0.7) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 334.549658060074 Maximum CPU time: 328.540000000000