La2CuO4 0 B TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.00000 0.13975 0.04031 0.13975 0.00000 0.04031 0.13975 0.13975 0.00000 -3.57782 3.57782 3.57782 3.57782 -3.57782 3.57782 12.40416 12.40416 -12.40416 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.752465E+00 0.521520E-01 0.922072E-01 0.369622E+00 0.602950E-02 3 3 3 1 0.845525E+00 0.370853E+00 -0.633073E-01 -0.362415E+00 0.744390E-02 2 2 2 2 0.232470E+00 -0.265951E+00 -0.532848E+00 -0.607788E+00 0.283760E+00 0 0 0 3 0.107535E+01 0.141227E+01 -0.537272E-01 -0.333667E+00 0.177376E-02 0 0 0 4 0.123528E+01 0.238815E+01 -0.362071E-01 -0.299035E+00 0.637675E-03 0 0 0 5 0.136356E+01 0.342227E+01 -0.274708E-01 -0.276426E+00 0.312907E-03 0 0 0 6 0.147632E+01 0.453129E+01 -0.219961E-01 -0.259135E+00 0.176396E-03 0 0 0 7 0.157901E+01 0.571616E+01 -0.182094E-01 -0.245070E+00 0.108294E-03 0 0 0 8 0.167429E+01 0.697472E+01 -0.154324E-01 -0.233231E+00 0.705931E-04 0 0 0 9 0.176376E+01 0.830412E+01 -0.133127E-01 -0.223039E+00 0.481528E-04 0 0 0 10 0.184847E+01 0.970145E+01 -0.116461E-01 -0.214121E+00 0.340471E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.952985E-01 0.169896E+00 0.132593E+00 -0.614086E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.84469 6.89318 0.00000 LO COEFFICIENT: l,A,B,C 1 0.65543 8.75379 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11038 0.00000 0.97936 LO COEFFICIENT: l,A,B,C 2 0.97404 0.42495 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 = 36 :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.209331E+00 -0.323489E+00 -0.283320E+00 -0.434604E+00 0.111239E+00 4 4 4 1 -0.250295E+00 0.399290E+00 0.227772E+00 0.366346E+00 0.715218E-01 3 3 3 2 0.523765E+00 -0.229540E-02 -0.119871E+00 -0.348189E+00 0.188643E-01 2 2 2 3 0.451517E+00 0.203024E+00 -0.349156E+00 -0.561541E+00 0.261723E+00 0 0 0 4 0.837343E+00 0.113539E+01 -0.491899E-01 -0.284804E+00 0.259439E-02 0 0 0 5 0.949917E+00 0.178193E+01 -0.340930E-01 -0.256206E+00 0.998219E-03 0 0 0 6 0.104050E+01 0.245101E+01 -0.263014E-01 -0.237464E+00 0.509616E-03 0 0 0 7 0.111992E+01 0.315527E+01 -0.213404E-01 -0.223180E+00 0.296534E-03 0 0 0 8 0.119210E+01 0.389735E+01 -0.178646E-01 -0.211579E+00 0.187031E-03 0 0 0 9 0.125902E+01 0.467740E+01 -0.152857E-01 -0.201810E+00 0.124815E-03 0 0 0 10 0.132185E+01 0.549469E+01 -0.132960E-01 -0.193388E+00 0.869126E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.343367E+00 -0.737141E+00 0.750968E+00 0.219401E+00 0 5 0 1 -0.112673E+00 0.590164E+00 0.986734E+00 0.434058E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97095 0.71739 0.00000 LO COEFFICIENT: l,A,B,C 0 0.66121 0.00000 0.40310 LO COEFFICIENT: l,A,B,C 1 0.95943 1.05430 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80301 0.00000 -1.78382 LO COEFFICIENT: l,A,B,C 2 0.85744 3.74654 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 = 66 :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.372087E+00 0.609271E+00 0.292012E+00 0.485509E+00 0.532511E-01 1 1 1 1 0.489225E+00 -0.384997E+00 -0.292003E+00 -0.503180E+00 0.595071E-01 0 0 0 2 0.112279E+01 0.102709E+01 -0.701818E-01 -0.383555E+00 0.241653E-02 0 0 0 3 0.133744E+01 0.217198E+01 -0.440122E-01 -0.339567E+00 0.748379E-03 0 0 0 4 0.150331E+01 0.341290E+01 -0.320528E-01 -0.311269E+00 0.334074E-03 0 0 0 5 0.164693E+01 0.476926E+01 -0.249549E-01 -0.289957E+00 0.176113E-03 0 0 0 6 0.177658E+01 0.623921E+01 -0.202294E-01 -0.272837E+00 0.102733E-03 0 0 0 7 0.189616E+01 0.781749E+01 -0.168635E-01 -0.258578E+00 0.642990E-04 0 0 0 8 0.200793E+01 0.949855E+01 -0.143535E-01 -0.246414E+00 0.424216E-04 0 0 0 9 0.211335E+01 0.112772E+02 -0.124174E-01 -0.235856E+00 0.291697E-04 0 0 0 10 0.221345E+01 0.131489E+02 -0.108845E-01 -0.226566E+00 0.207411E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.113932E+00 0.964798E+00 0.978887E+00 0.471533E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.95939 1.22247 0.00000 LO COEFFICIENT: l,A,B,C 0 0.43552 0.00000 -1.42236 LO COEFFICIENT: l,A,B,C 1 0.92567 1.55088 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 3 = 63 :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.371604E+00 0.603791E+00 0.293196E+00 0.488521E+00 0.536267E-01 1 1 1 1 0.505616E+00 -0.348682E+00 -0.288461E+00 -0.510281E+00 0.580611E-01 0 0 0 2 0.112865E+01 0.106345E+01 -0.696190E-01 -0.383293E+00 0.237573E-02 0 0 0 3 0.134146E+01 0.220594E+01 -0.437749E-01 -0.339272E+00 0.739522E-03 0 0 0 4 0.150638E+01 0.344492E+01 -0.319248E-01 -0.311022E+00 0.331070E-03 0 0 0 5 0.164939E+01 0.479966E+01 -0.248774E-01 -0.289757E+00 0.174858E-03 0 0 0 6 0.177862E+01 0.626821E+01 -0.201789E-01 -0.272675E+00 0.102137E-03 0 0 0 7 0.189789E+01 0.784527E+01 -0.168289E-01 -0.258445E+00 0.639882E-04 0 0 0 8 0.200942E+01 0.952524E+01 -0.143288E-01 -0.246304E+00 0.422483E-04 0 0 0 9 0.211465E+01 0.113029E+02 -0.123992E-01 -0.235764E+00 0.290675E-04 0 0 0 10 0.221460E+01 0.131737E+02 -0.108708E-01 -0.226488E+00 0.206781E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.132173E+00 0.939552E+00 0.981890E+00 0.438603E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.95952 1.21613 0.00000 LO COEFFICIENT: l,A,B,C 0 0.54366 0.00000 -1.52849 LO COEFFICIENT: l,A,B,C 1 0.92121 1.61470 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 4 = 66 CPTIME ATPAR = 0.1 R-MT= 1.8800000 2.3400000 1.6700000 1.6700000 FRACTIONAL VOLUME WITHIN MT= 0.0438226 0.0845030 0.0307167 0.0307167 ONE/UNIT CELL VOLUME= 0.157447566E-02 LATTICE CONSTANTS ARE: 7.15564 7.15564 24.80832 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.06041 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.03233 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.03233 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00903 2. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00903 3. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00903 4. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00903 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00903 6. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00903 7. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00903 8. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00903 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.01078 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.01078 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.01410 2. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.01410 3. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.01410 4. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.01410 5. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.01410 6. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.01410 7. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.01410 8. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.01410 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.02901 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.02901 3. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.02901 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.02901 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= 0.02170 2. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= 0.02170 3. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= 0.02170 4. WAVE= -1 1 2 TAUP= 1.00000 WARPING= 0.02170 5. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= 0.02170 6. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= 0.02170 7. WAVE= 1 1 2 TAUP= 1.00000 WARPING= 0.02170 8. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= 0.02170 K= 0 0 -6 IND= 2 1. WAVE= 0 0 -6 TAUP= 1.00000 WARPING= -0.02372 2. WAVE= 0 0 6 TAUP= 1.00000 WARPING= -0.02372 K= 0 -1 -5 IND= 8 Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.6 Time for vector2 (hns) : 0.5 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 2862.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1002.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 445.342 Mflops Seclr4(Backtransform (CPU)) : 0.040 298.291 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.5 K= 0.10000 0.10000 0.10000 1 MATRIX SIZE 844 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679616 -4.4679557 -4.3968000 -1.6281797 -1.6165800 -0.7256474 -0.6072024 -0.6018248 -0.5757533 -0.4178262 -0.4057259 -0.4041475 -0.3966194 -0.3713273 -0.3229475 0.3018681 0.3181304 0.3565985 0.4153748 0.4220269 0.4411311 0.4893269 0.4894602 0.5001585 0.5182736 0.5306737 0.5337683 0.5463293 0.5493039 0.5988692 0.6129441 0.6198090 0.8415530 0.8960650 0.9142554 0.9494097 0.9517944 0.9530584 0.9633735 0.9651609 0.9671143 0.9712003 0.9716703 0.9786554 0.9807516 0.9899204 0.9908036 0.9992580 1.0253888 1.0646467 1.1048394 1.1107716 1.1148902 1.1156538 1.1763448 1.2256085 1.2516988 1.3255101 1.5899398 1.6319325 1.6940265 1.7234297 1.8330925 1.8508689 1.8860718 1.9007938 1.9992629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 839 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 839 128 allocate hpanel 0.8 MB dimensions 839 128 allocate spanelus 0.8 MB dimensions 839 128 allocate slen 0.8 MB dimensions 839 128 allocate x2 0.8 MB dimensions 839 128 allocate legendre 10.7 MB dimensions 839 13 128 allocate al,bl (row) 0.3 MB dimensions 839 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 839 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.5 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 3937.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1554.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 709.417 Mflops Seclr4(Backtransform (CPU)) : 0.040 294.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.6 K= 0.20000 0.20000 0.10000 2 MATRIX SIZE 839 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679938 -4.4679913 -4.3967975 -1.6244090 -1.6149439 -0.7074571 -0.6200594 -0.6198594 -0.5927172 -0.4323573 -0.4029703 -0.3986156 -0.3825561 -0.3573494 -0.3393104 0.2565285 0.3026088 0.3508277 0.3748066 0.4068644 0.4326396 0.4751702 0.4796527 0.4829046 0.4963800 0.5313696 0.5521714 0.5656914 0.5661605 0.6042645 0.6343887 0.6878657 0.8815553 0.9189870 0.9277363 0.9477493 0.9502188 0.9534235 0.9605024 0.9656946 0.9660627 0.9692387 0.9698641 0.9777617 0.9875028 0.9875840 1.0237075 1.0331109 1.0347725 1.0922138 1.1124939 1.1267311 1.1449760 1.1728252 1.2072268 1.2219371 1.2268660 1.4016447 1.5603757 1.6436400 1.6947133 1.7176030 1.7902305 1.8746155 1.9160145 1.9478042 1.9901467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1834.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 733.934 Mflops Seclr4(Backtransform (CPU)) : 0.040 308.653 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.30000 0.30000 0.10000 3 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680471 -4.4680468 -4.3968078 -1.6198117 -1.6130195 -0.6853229 -0.6397439 -0.6189526 -0.5985260 -0.4494754 -0.4134626 -0.3947058 -0.3844447 -0.3647466 -0.3528208 0.2055554 0.2799389 0.3190445 0.3631205 0.3900890 0.4390857 0.4648925 0.4749255 0.4778259 0.5209533 0.5342239 0.5615248 0.5856047 0.6003767 0.6112913 0.6542062 0.7661512 0.9185368 0.9231549 0.9400906 0.9450655 0.9456527 0.9485360 0.9580245 0.9580340 0.9682241 0.9705303 0.9709994 0.9742925 0.9849428 0.9855983 1.0204936 1.0650971 1.0846359 1.1070630 1.1302717 1.1594777 1.1768483 1.1910371 1.1929008 1.2647219 1.3018473 1.4839142 1.5528454 1.6284112 1.6903492 1.7125877 1.7561636 1.8296162 1.8667671 1.9202042 1.9467896 1.9596201 1.9960028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1847.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 739.152 Mflops Seclr4(Backtransform (CPU)) : 0.030 413.485 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.40000 0.10000 4 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680913 -4.4680888 -4.3968043 -1.6161559 -1.6115389 -0.6679930 -0.6540101 -0.6032469 -0.5917549 -0.4626181 -0.4349677 -0.4026798 -0.3932948 -0.3890115 -0.3560953 0.1639412 0.2620051 0.2921569 0.3759780 0.3767357 0.4417440 0.4736895 0.4766198 0.4825343 0.5469283 0.5490089 0.5772540 0.5963098 0.6212866 0.6242900 0.6708055 0.8326795 0.9262345 0.9376413 0.9408475 0.9412078 0.9422150 0.9433874 0.9512541 0.9557699 0.9657229 0.9686512 0.9753017 0.9799399 0.9821543 0.9853458 1.0120144 1.0391684 1.1013782 1.1159911 1.1293538 1.2154739 1.2179274 1.2193958 1.2313144 1.3028173 1.4059394 1.5469310 1.5538456 1.6102619 1.6119070 1.6506704 1.7261062 1.7367340 1.8157922 1.8451982 1.8463954 1.9630446 1.9867857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 860 allocate HS 5.6 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 860 128 allocate hpanel 0.8 MB dimensions 860 128 allocate spanelus 0.8 MB dimensions 860 128 allocate slen 0.8 MB dimensions 860 128 allocate x2 0.8 MB dimensions 860 128 allocate legendre 10.9 MB dimensions 860 13 128 allocate al,bl (row) 0.3 MB dimensions 860 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 860 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4240.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1870.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 743.925 Mflops Seclr4(Backtransform (CPU)) : 0.030 425.270 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.50000 0.50000 0.10000 5 MATRIX SIZE 860 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4681187 -4.4681083 -4.3968078 -1.6147791 -1.6109882 -0.6608399 -0.6591497 -0.5930047 -0.5855746 -0.4674847 -0.4481794 -0.4127543 -0.4012086 -0.3930785 -0.3575727 0.1473018 0.2553867 0.2870091 0.3704745 0.3805272 0.4454738 0.4752271 0.4769641 0.4844864 0.5580810 0.5600968 0.5876251 0.5994002 0.6278342 0.6325988 0.6768689 0.8623559 0.9286098 0.9379896 0.9387485 0.9394821 0.9417394 0.9448651 0.9500234 0.9539563 0.9640466 0.9682833 0.9790004 0.9791719 0.9848208 0.9853084 1.0095496 1.0272212 1.0891435 1.0992095 1.1343735 1.2324383 1.2398878 1.2444738 1.2793719 1.3159632 1.4787884 1.5300772 1.5629345 1.5792925 1.6073526 1.6210224 1.6394965 1.7083303 1.7875629 1.8060227 1.8690071 1.9542448 1.9938089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 823 allocate HS 5.2 MB allocate Z 6.3 MB allocate spanel 0.8 MB dimensions 823 128 allocate hpanel 0.8 MB dimensions 823 128 allocate spanelus 0.8 MB dimensions 823 128 allocate slen 0.8 MB dimensions 823 128 allocate x2 0.8 MB dimensions 823 128 allocate legendre 10.4 MB dimensions 823 13 128 allocate al,bl (row) 0.3 MB dimensions 823 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 823 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 3716.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1858.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 743.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 567.263 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 1.00000 1.00000 0.10000 6 MATRIX SIZE 823 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4679291 -4.4679291 -4.3967837 -1.6296304 -1.6172232 -0.7324757 -0.5986886 -0.5940956 -0.5648409 -0.4124890 -0.4124890 -0.4066485 -0.4066485 -0.3774865 -0.3174720 0.3220277 0.3220277 0.3643328 0.4110772 0.4306315 0.4700529 0.4927866 0.4927866 0.5147227 0.5147227 0.5299754 0.5299754 0.5415391 0.5719090 0.5719090 0.5949977 0.6126796 0.8243578 0.8768193 0.9117576 0.9502296 0.9519371 0.9519371 0.9569831 0.9627078 0.9670200 0.9706312 0.9706312 0.9743967 0.9743967 0.9912681 0.9912681 0.9913864 1.0253311 1.0752076 1.0830726 1.0974278 1.1019692 1.1019692 1.1385040 1.2631736 1.2631736 1.2800296 1.6063845 1.6282566 1.7089111 1.7252007 1.8453325 1.8453325 1.8754237 1.8754237 1.9530210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 843 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 843 128 allocate hpanel 0.8 MB dimensions 843 128 allocate spanelus 0.8 MB dimensions 843 128 allocate slen 0.8 MB dimensions 843 128 allocate x2 0.8 MB dimensions 843 128 allocate legendre 10.7 MB dimensions 843 13 128 allocate al,bl (row) 0.3 MB dimensions 843 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 843 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6656.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1872.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 732.816 Mflops Seclr4(Backtransform (CPU)) : 0.030 390.857 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.10000 0.20000 7 MATRIX SIZE 843 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4679944 -4.4679483 -4.3968037 -1.6260507 -1.6159770 -0.7163079 -0.6265048 -0.6009305 -0.5860898 -0.4209752 -0.4060822 -0.4011827 -0.3895989 -0.3606607 -0.3297460 0.2750520 0.3169632 0.3501982 0.4055741 0.4154869 0.4261702 0.4775379 0.4803124 0.4956073 0.5057667 0.5303000 0.5385056 0.5503888 0.5606742 0.5952483 0.6230668 0.6544325 0.8615595 0.9164868 0.9176437 0.9498380 0.9519726 0.9551595 0.9634675 0.9640171 0.9671594 0.9679413 0.9711924 0.9787758 0.9852172 0.9883074 0.9964313 1.0292534 1.0303516 1.0744559 1.0985986 1.1282045 1.1430078 1.1556825 1.2008973 1.2073779 1.2378677 1.3694261 1.5619505 1.6134765 1.6931028 1.7325154 1.8124130 1.8729178 1.9054305 1.9335536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4008.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1878.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 735.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 403.657 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.30000 0.20000 0.20000 8 MATRIX SIZE 844 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680517 -4.4679892 -4.3968049 -1.6218457 -1.6141914 -0.6960492 -0.6423757 -0.6104036 -0.5981970 -0.4366089 -0.4097110 -0.3985520 -0.3850933 -0.3495174 -0.3463492 0.2292716 0.2959628 0.3456216 0.3541151 0.4002895 0.4349939 0.4618174 0.4708111 0.4808175 0.5092839 0.5316855 0.5459288 0.5761128 0.5846590 0.6085567 0.6436709 0.7224232 0.9038127 0.9219931 0.9360963 0.9462872 0.9489379 0.9536487 0.9594883 0.9616629 0.9675541 0.9695069 0.9715776 0.9738698 0.9837802 0.9865160 1.0339742 1.0461764 1.0631761 1.0980721 1.1281898 1.1378749 1.1608156 1.1877436 1.2062266 1.2433845 1.2627307 1.4513094 1.5426860 1.6243846 1.6951349 1.7101441 1.7822268 1.8785545 1.8929979 1.9278790 1.9555885 1.9932928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 852 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 852 128 allocate hpanel 0.8 MB dimensions 852 128 allocate spanelus 0.8 MB dimensions 852 128 allocate slen 0.8 MB dimensions 852 128 allocate x2 0.8 MB dimensions 852 128 allocate legendre 10.8 MB dimensions 852 13 128 allocate al,bl (row) 0.3 MB dimensions 852 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 852 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5153.918 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1874.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 736.274 Mflops Seclr4(Backtransform (CPU)) : 0.020 626.092 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.30000 0.20000 9 MATRIX SIZE 852 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680912 -4.4680517 -4.3968092 -1.6177427 -1.6124824 -0.6764129 -0.6534959 -0.6064728 -0.5967683 -0.4517382 -0.4264397 -0.4040220 -0.3924669 -0.3666741 -0.3517217 0.1852876 0.2733068 0.3028828 0.3693835 0.3852431 0.4387487 0.4635951 0.4724086 0.4843322 0.5335975 0.5385068 0.5598568 0.5945810 0.6088363 0.6202878 0.6616314 0.7942787 0.9256812 0.9307726 0.9403690 0.9412335 0.9455915 0.9476898 0.9537435 0.9582292 0.9671097 0.9686461 0.9721184 0.9763967 0.9816040 0.9854764 1.0174363 1.0579318 1.0934278 1.1184921 1.1439005 1.1731557 1.1882805 1.2018990 1.2144443 1.2909238 1.3633758 1.5266762 1.5419353 1.6093094 1.6411525 1.6706493 1.7750186 1.7881323 1.8341732 1.8402893 1.9406491 1.9505190 1.9800008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 727.322 Mflops Seclr4(Backtransform (CPU)) : 0.030 411.537 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.50000 0.40000 0.20000 10 MATRIX SIZE 846 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681006 -4.4680859 -4.3968027 -1.6152891 -1.6114385 -0.6642987 -0.6597132 -0.5936116 -0.5887718 -0.4607591 -0.4456078 -0.4148518 -0.4059145 -0.3773717 -0.3562659 0.1564931 0.2590322 0.2892990 0.3739579 0.3800417 0.4425152 0.4668519 0.4746361 0.4914216 0.5503363 0.5551686 0.5803289 0.6014105 0.6236787 0.6287264 0.6728765 0.8459678 0.9293342 0.9365678 0.9387587 0.9412716 0.9423057 0.9466713 0.9492879 0.9556337 0.9651229 0.9678463 0.9763581 0.9795229 0.9828799 0.9856580 1.0187227 1.0286423 1.0830820 1.1124358 1.1461592 1.2109130 1.2209570 1.2413543 1.2518768 1.3133790 1.4711976 1.5280767 1.5453619 1.5799831 1.6023086 1.6551835 1.6711743 1.7259448 1.8016710 1.8328085 1.8699558 1.9443839 1.9680701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 840 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 840 128 allocate hpanel 0.8 MB dimensions 840 128 allocate spanelus 0.8 MB dimensions 840 128 allocate slen 0.8 MB dimensions 840 128 allocate x2 0.8 MB dimensions 840 128 allocate legendre 10.7 MB dimensions 840 13 128 allocate al,bl (row) 0.3 MB dimensions 840 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 840 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4939.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 731.733 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.940 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.90000 0.20000 11 MATRIX SIZE 840 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679567 -4.4679417 -4.3967977 -1.6286879 -1.6171262 -0.7288184 -0.6073346 -0.5951333 -0.5694912 -0.4125636 -0.4121443 -0.4048509 -0.4010199 -0.3735711 -0.3212828 0.3091118 0.3229675 0.3615483 0.4154563 0.4265110 0.4551779 0.4884563 0.4896361 0.5063839 0.5167786 0.5279921 0.5366902 0.5430660 0.5689540 0.5795106 0.5887283 0.6260120 0.8282067 0.8920874 0.9123089 0.9506413 0.9518525 0.9526347 0.9622234 0.9659858 0.9665914 0.9698768 0.9716581 0.9739724 0.9769199 0.9890181 0.9897685 0.9961998 1.0255794 1.0668747 1.0919234 1.0967481 1.1118670 1.1266951 1.1570960 1.2369934 1.2571001 1.3087846 1.5835933 1.6046025 1.7160760 1.7387137 1.8300107 1.8610427 1.8828871 1.8876395 1.9799987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 843 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 843 128 allocate hpanel 0.8 MB dimensions 843 128 allocate spanelus 0.8 MB dimensions 843 128 allocate slen 0.8 MB dimensions 843 128 allocate x2 0.8 MB dimensions 843 128 allocate legendre 10.7 MB dimensions 843 13 128 allocate al,bl (row) 0.3 MB dimensions 843 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 843 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 3993.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1932.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 726.154 Mflops Seclr4(Backtransform (CPU)) : 0.040 297.584 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.30000 0.10000 0.30000 12 MATRIX SIZE 843 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680476 -4.4679509 -4.3968034 -1.6232369 -1.6153805 -0.7042560 -0.6487033 -0.5990755 -0.5964084 -0.4204765 -0.4094860 -0.3990942 -0.3913995 -0.3466875 -0.3334542 0.2433314 0.3194202 0.3425519 0.3812571 0.4100814 0.4246550 0.4622145 0.4751805 0.4765935 0.5075971 0.5218272 0.5342728 0.5585808 0.5790363 0.6022728 0.6244465 0.6865501 0.8908073 0.9203070 0.9315565 0.9500107 0.9535279 0.9582804 0.9626567 0.9632338 0.9659381 0.9688440 0.9708892 0.9756687 0.9813791 0.9858619 1.0151961 1.0407705 1.0618740 1.0922792 1.1040506 1.1515822 1.1584374 1.1953002 1.2186885 1.2209229 1.2431559 1.4296124 1.5273841 1.5970536 1.6781470 1.7283561 1.8094511 1.8707274 1.9163843 1.9477772 1.9526843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 845 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 845 128 allocate hpanel 0.8 MB dimensions 845 128 allocate spanelus 0.8 MB dimensions 845 128 allocate slen 0.8 MB dimensions 845 128 allocate x2 0.8 MB dimensions 845 128 allocate legendre 10.7 MB dimensions 845 13 128 allocate al,bl (row) 0.3 MB dimensions 845 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 845 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5027.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1885.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 724.746 Mflops Seclr4(Backtransform (CPU)) : 0.030 404.614 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.20000 0.30000 13 MATRIX SIZE 845 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680871 -4.4679896 -4.3968000 -1.6194649 -1.6138675 -0.6864802 -0.6589618 -0.6052363 -0.5980120 -0.4352430 -0.4203978 -0.4026415 -0.3920807 -0.3473487 -0.3424462 0.2071559 0.2965682 0.3250831 0.3547077 0.3977875 0.4359681 0.4543820 0.4675768 0.4790105 0.5140180 0.5285614 0.5393500 0.5801793 0.5995681 0.6179482 0.6483125 0.7431622 0.9226398 0.9258460 0.9378912 0.9451916 0.9501731 0.9539725 0.9575140 0.9607138 0.9680494 0.9690744 0.9708953 0.9734114 0.9801061 0.9854478 1.0318014 1.0614352 1.0796460 1.1065113 1.1486072 1.1576448 1.1706389 1.1954975 1.2076405 1.2779432 1.3301159 1.4977534 1.5256859 1.5965505 1.6533442 1.6795541 1.8077984 1.8161345 1.8483823 1.8752414 1.9484431 1.9719775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4079.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1912.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 715.743 Mflops Seclr4(Backtransform (CPU)) : 0.030 414.461 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.50000 0.30000 0.30000 14 MATRIX SIZE 849 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681047 -4.4680478 -4.3968052 -1.6166171 -1.6126120 -0.6745595 -0.6597754 -0.6017734 -0.5889884 -0.4472393 -0.4372603 -0.4179106 -0.3987552 -0.3598344 -0.3496663 0.1784525 0.2726292 0.2969518 0.3716870 0.3867079 0.4380935 0.4573715 0.4716152 0.4893268 0.5339438 0.5414913 0.5591839 0.5989813 0.6117956 0.6242654 0.6647091 0.8031256 0.9287356 0.9360754 0.9370758 0.9417289 0.9454944 0.9491495 0.9503723 0.9591668 0.9662785 0.9674765 0.9721338 0.9769418 0.9803707 0.9858184 1.0285932 1.0394343 1.0966855 1.1323410 1.1467437 1.1617017 1.1941348 1.2123362 1.2290413 1.3128647 1.4301723 1.5031592 1.5533817 1.5784166 1.6145821 1.6568539 1.7226200 1.7899008 1.8181279 1.8645342 1.9115001 1.9395833 1.9822613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4108.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1867.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 720.813 Mflops Seclr4(Backtransform (CPU)) : 0.040 312.312 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.60000 0.40000 0.30000 15 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680903 -4.4680858 -4.3968056 -1.6156171 -1.6120871 -0.6730289 -0.6552876 -0.5988073 -0.5821010 -0.4508551 -0.4487492 -0.4229120 -0.4073022 -0.3649816 -0.3526113 0.1666133 0.2619273 0.2925118 0.3776759 0.3820539 0.4389710 0.4585649 0.4725680 0.4962224 0.5366886 0.5562670 0.5768879 0.6008338 0.6210955 0.6229350 0.6705585 0.8318214 0.9328485 0.9336234 0.9361555 0.9405961 0.9443493 0.9471906 0.9498337 0.9574167 0.9653577 0.9667379 0.9744789 0.9761012 0.9850831 0.9855041 1.0149146 1.0531268 1.0655549 1.1226846 1.1581844 1.1775953 1.2141811 1.2159331 1.2518995 1.3023988 1.4640980 1.5285568 1.5572887 1.5608056 1.5943760 1.6679508 1.7247070 1.7275120 1.8352294 1.8368654 1.8891157 1.9084133 1.9811664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5063.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1841.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 736.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 394.575 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.80000 0.30000 16 MATRIX SIZE 847 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679993 -4.4679393 -4.3968084 -1.6264075 -1.6166498 -0.7195231 -0.6284473 -0.5945824 -0.5819180 -0.4111584 -0.4110160 -0.4019016 -0.3964412 -0.3606346 -0.3272086 0.2797765 0.3263727 0.3516461 0.4170970 0.4208535 0.4279435 0.4758169 0.4776390 0.5065972 0.5144570 0.5181518 0.5404290 0.5408307 0.5714636 0.5836411 0.5963307 0.6532319 0.8506733 0.9139424 0.9158145 0.9519101 0.9532463 0.9550693 0.9620363 0.9663627 0.9673586 0.9693284 0.9720951 0.9727451 0.9850374 0.9865655 0.9885662 1.0288789 1.0303448 1.0726005 1.0865418 1.1276836 1.1410483 1.1649050 1.1842042 1.2124723 1.2449123 1.3577129 1.5466067 1.5922264 1.6968653 1.7513989 1.8133209 1.8646542 1.9059969 1.9388268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1834.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 740.668 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.412 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.10000 0.90000 0.30000 17 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679621 -4.4679530 -4.3967996 -1.6276396 -1.6171505 -0.7254185 -0.6092996 -0.6018709 -0.5716970 -0.4178531 -0.4094496 -0.4039935 -0.3975643 -0.3678597 -0.3253181 0.3028672 0.3176395 0.3620643 0.4201766 0.4219825 0.4392580 0.4801803 0.4887803 0.5087362 0.5102534 0.5325063 0.5374957 0.5472182 0.5531388 0.5789633 0.6128906 0.6335802 0.8321242 0.9052913 0.9121157 0.9493733 0.9519088 0.9531831 0.9625889 0.9642160 0.9672237 0.9711113 0.9714020 0.9753437 0.9795344 0.9855982 0.9896748 1.0039977 1.0275211 1.0619651 1.1021802 1.1166348 1.1209691 1.1281023 1.1754523 1.2264925 1.2428994 1.3300916 1.5564932 1.5924062 1.7200282 1.7466721 1.8355691 1.8620403 1.8831527 1.9057597 1.9932920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 725.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 611.238 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.10000 0.40000 18 MATRIX SIZE 848 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680895 -4.4679495 -4.3967988 -1.6206779 -1.6151529 -0.6952967 -0.6629981 -0.6058302 -0.5958548 -0.4227131 -0.4093334 -0.3990393 -0.3968056 -0.3386622 -0.3312194 0.2195558 0.3255634 0.3376275 0.3581993 0.4044530 0.4324775 0.4511000 0.4637706 0.4737809 0.4952303 0.5090761 0.5387816 0.5621045 0.5932465 0.6141325 0.6234019 0.7064640 0.9163636 0.9248797 0.9348632 0.9509777 0.9554740 0.9599975 0.9608306 0.9623001 0.9659717 0.9691040 0.9713677 0.9729226 0.9787315 0.9826418 1.0344025 1.0509810 1.0752585 1.1019350 1.1223954 1.1669306 1.1844705 1.1955024 1.2156544 1.2596274 1.3115508 1.4602301 1.5217593 1.5734471 1.6613307 1.6885094 1.8177061 1.8280625 1.8538112 1.9041973 1.9727988 1.9984186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 718.275 Mflops Seclr4(Backtransform (CPU)) : 0.030 409.417 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.50000 0.20000 0.40000 19 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681064 -4.4679915 -4.3968025 -1.6182448 -1.6140522 -0.6852704 -0.6627940 -0.6068806 -0.5917075 -0.4373431 -0.4207477 -0.4096997 -0.3964277 -0.3462254 -0.3381604 0.1994612 0.3027861 0.3118214 0.3560448 0.3982494 0.4386905 0.4510985 0.4663805 0.4774867 0.5109953 0.5194260 0.5457361 0.5808119 0.6053895 0.6217108 0.6501169 0.7500346 0.9277679 0.9322763 0.9344577 0.9478039 0.9504712 0.9518757 0.9540331 0.9630968 0.9668180 0.9680376 0.9698206 0.9738247 0.9790377 0.9846636 1.0313516 1.0663838 1.0888017 1.1133257 1.1401089 1.1693201 1.1812789 1.1896479 1.2168460 1.3010466 1.3945739 1.4644575 1.5537069 1.5677478 1.6378188 1.6571328 1.7620134 1.8228580 1.8312972 1.8659451 1.9372674 1.9740843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 719.528 Mflops Seclr4(Backtransform (CPU)) : 0.030 413.485 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.60000 0.30000 0.40000 20 MATRIX SIZE 848 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680864 -4.4680442 -4.3968006 -1.6170562 -1.6131828 -0.6828288 -0.6516749 -0.6072120 -0.5829822 -0.4444176 -0.4382952 -0.4178674 -0.4019285 -0.3561048 -0.3440872 0.1887342 0.2736747 0.3019482 0.3747681 0.3887147 0.4357661 0.4548940 0.4703039 0.4900548 0.5211322 0.5466042 0.5606612 0.5950778 0.6095891 0.6182593 0.6642284 0.7937268 0.9301414 0.9312852 0.9370587 0.9408110 0.9462798 0.9481737 0.9535057 0.9609364 0.9656283 0.9668940 0.9712407 0.9741336 0.9832219 0.9852848 1.0251500 1.0539577 1.0913409 1.1228712 1.1449463 1.1486300 1.1764043 1.2085925 1.2274507 1.2958536 1.4009870 1.5094866 1.5487000 1.5832056 1.6201223 1.6916985 1.7454158 1.7889860 1.8442043 1.8777072 1.9159010 1.9403577 1.9873857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4065.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 732.493 Mflops Seclr4(Backtransform (CPU)) : 0.030 401.500 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.70000 0.40000 21 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680438 -4.4679374 -4.3968119 -1.6234796 -1.6161292 -0.7082517 -0.6493717 -0.5976527 -0.5924400 -0.4120993 -0.4084989 -0.3990220 -0.3987996 -0.3447600 -0.3294711 0.2475728 0.3326651 0.3400677 0.4003895 0.4092962 0.4235786 0.4639346 0.4683687 0.4831545 0.5036553 0.5139805 0.5387121 0.5474933 0.5832589 0.5923769 0.6032520 0.6811208 0.8848043 0.9184069 0.9299380 0.9532711 0.9561178 0.9574193 0.9618138 0.9655325 0.9671432 0.9689041 0.9717567 0.9739784 0.9807781 0.9821079 1.0028230 1.0434567 1.0652618 1.0904982 1.0940024 1.1521430 1.1633418 1.1987128 1.2110260 1.2321695 1.2376549 1.4185085 1.5110011 1.5852560 1.6803363 1.7369666 1.8161145 1.8525787 1.9235194 1.9422980 1.9751084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5010.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1878.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 728.741 Mflops Seclr4(Backtransform (CPU)) : 0.030 397.721 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.10000 0.80000 0.40000 22 MATRIX SIZE 844 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4679912 -4.4679512 -4.3968064 -1.6253218 -1.6167399 -0.7171755 -0.6256331 -0.6031003 -0.5799658 -0.4195085 -0.4104093 -0.4024738 -0.3968348 -0.3542577 -0.3303362 0.2771980 0.3169330 0.3571899 0.4056393 0.4152999 0.4293731 0.4690006 0.4773993 0.4932411 0.5148493 0.5308007 0.5344610 0.5541484 0.5602764 0.5810600 0.6279943 0.6610969 0.8554968 0.9144807 0.9226502 0.9490699 0.9519292 0.9556711 0.9628570 0.9636678 0.9672431 0.9684853 0.9710941 0.9763953 0.9806593 0.9861433 0.9946461 1.0303689 1.0337859 1.0692995 1.1039335 1.1336641 1.1423744 1.1668931 1.2027044 1.2157803 1.2289529 1.3743529 1.5271691 1.5870468 1.7119007 1.7488515 1.8170423 1.8649524 1.9044121 1.9518794 1.9749841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6775.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 725.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 611.238 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.50000 0.10000 0.50000 23 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681117 -4.4679403 -4.3967987 -1.6195506 -1.6152091 -0.6930564 -0.6667537 -0.6079410 -0.5958777 -0.4256518 -0.4045802 -0.4037851 -0.3975154 -0.3373987 -0.3284877 0.2108727 0.3337201 0.3361331 0.3436608 0.4017450 0.4437534 0.4476830 0.4528503 0.4797299 0.4811284 0.5038852 0.5411000 0.5637158 0.5988591 0.6178801 0.6236546 0.7131327 0.9262133 0.9292573 0.9323711 0.9540753 0.9555691 0.9582899 0.9582997 0.9638926 0.9659090 0.9687101 0.9716005 0.9717070 0.9783089 0.9809616 1.0440600 1.0497227 1.0936811 1.0943386 1.1336621 1.1706061 1.1884243 1.2030470 1.2137291 1.2783315 1.3820087 1.4183435 1.5412821 1.5598525 1.6523658 1.6679852 1.7729936 1.8342652 1.8447157 1.8876321 1.9910254 1.9911015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1854.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 728.524 Mflops Seclr4(Backtransform (CPU)) : 0.030 408.454 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.60000 0.20000 0.50000 24 MATRIX SIZE 849 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680897 -4.4679910 -4.3968028 -1.6190057 -1.6143374 -0.6908148 -0.6553618 -0.6075031 -0.5909570 -0.4347199 -0.4232034 -0.4063397 -0.3982231 -0.3448425 -0.3376556 0.2089563 0.2982985 0.3225024 0.3581878 0.3990365 0.4379749 0.4520180 0.4679410 0.4760041 0.5070027 0.5311065 0.5421822 0.5784974 0.6005068 0.6156637 0.6509948 0.7437180 0.9229432 0.9274008 0.9365356 0.9446612 0.9497088 0.9540284 0.9571099 0.9624930 0.9667405 0.9681719 0.9695143 0.9730672 0.9803463 0.9842648 1.0347677 1.0652329 1.0745863 1.1077630 1.1393851 1.1577645 1.1660387 1.1989540 1.2065078 1.2846392 1.3478396 1.4810484 1.5364726 1.5826532 1.6576860 1.6792716 1.8038830 1.8142326 1.8466432 1.8708699 1.9423683 1.9781841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4036.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 727.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.305 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.70000 0.30000 0.50000 25 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680466 -4.4680444 -4.3967956 -1.6189227 -1.6139326 -0.6915928 -0.6403685 -0.6157041 -0.5847407 -0.4426614 -0.4279272 -0.4078487 -0.4013820 -0.3517638 -0.3399750 0.2111644 0.2797198 0.3170430 0.3731245 0.3909146 0.4373588 0.4558326 0.4687116 0.4832355 0.5188881 0.5345159 0.5618212 0.5844176 0.5996207 0.6095040 0.6602131 0.7653149 0.9187130 0.9279629 0.9386485 0.9413493 0.9446124 0.9518007 0.9577390 0.9608980 0.9668501 0.9678667 0.9696609 0.9730683 0.9830866 0.9858005 1.0269319 1.0767533 1.0781334 1.0883460 1.1322550 1.1495734 1.1518729 1.1936595 1.2246809 1.2643499 1.3374848 1.4877308 1.5317178 1.6001824 1.6690295 1.7468805 1.7577719 1.8023758 1.8853356 1.9132615 1.9568297 1.9638020 1.9993581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4079.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1912.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 715.743 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.681 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.60000 0.50000 26 MATRIX SIZE 849 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680833 -4.4679411 -4.3968045 -1.6209162 -1.6158699 -0.7002548 -0.6621820 -0.6058954 -0.5952073 -0.4161406 -0.4060446 -0.4010487 -0.3966585 -0.3354652 -0.3270146 0.2234021 0.3315867 0.3420552 0.3768471 0.3991501 0.4350908 0.4525047 0.4568110 0.4713661 0.4929533 0.5021263 0.5381993 0.5537970 0.5925611 0.5959870 0.6154933 0.6988925 0.9140774 0.9239411 0.9333946 0.9549160 0.9580117 0.9587811 0.9633208 0.9650102 0.9660047 0.9670333 0.9723982 0.9745051 0.9780173 0.9784083 1.0214908 1.0589260 1.0783728 1.1029880 1.1079824 1.1666596 1.1924452 1.1930544 1.2268307 1.2549424 1.3080968 1.4315323 1.5222019 1.5706503 1.6696956 1.6871186 1.8145288 1.8390121 1.8422195 1.9321668 1.9842546 1.9996384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 842 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 842 128 allocate hpanel 0.8 MB dimensions 842 128 allocate spanelus 0.8 MB dimensions 842 128 allocate slen 0.8 MB dimensions 842 128 allocate x2 0.8 MB dimensions 842 128 allocate legendre 10.7 MB dimensions 842 13 128 allocate al,bl (row) 0.3 MB dimensions 842 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 842 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4974.564 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1865.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 736.972 Mflops Seclr4(Backtransform (CPU)) : 0.030 395.838 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.10000 0.70000 0.50000 27 MATRIX SIZE 842 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680411 -4.4679477 -4.3968003 -1.6224419 -1.6162026 -0.7075552 -0.6442698 -0.6040981 -0.5877080 -0.4187837 -0.4131391 -0.4043767 -0.3979434 -0.3400100 -0.3326447 0.2454631 0.3205467 0.3489310 0.3787212 0.4097943 0.4324134 0.4603074 0.4634885 0.4791967 0.5074673 0.5217040 0.5355438 0.5559767 0.5782986 0.5962039 0.6279681 0.6921201 0.8894062 0.9192909 0.9322988 0.9489086 0.9533045 0.9590492 0.9623432 0.9634314 0.9657065 0.9693496 0.9706726 0.9756283 0.9777199 0.9831740 1.0119494 1.0471487 1.0611703 1.0852036 1.1144900 1.1428944 1.1570126 1.1943741 1.2138140 1.2397545 1.2572674 1.4245888 1.5058952 1.5878022 1.6973445 1.7291350 1.8135303 1.8535905 1.9232087 1.9236759 1.9469015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5063.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1898.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 716.986 Mflops Seclr4(Backtransform (CPU)) : 0.020 600.830 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.20000 0.80000 0.50000 28 MATRIX SIZE 847 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680005 -4.4679970 -4.3968040 -1.6230915 -1.6163137 -0.7107775 -0.6204355 -0.6191252 -0.5801711 -0.4274163 -0.4144467 -0.4032412 -0.4019850 -0.3445920 -0.3338327 0.2633475 0.3019427 0.3616625 0.3745380 0.4057420 0.4382276 0.4631659 0.4655916 0.4827399 0.5200956 0.5233286 0.5517178 0.5597767 0.5684409 0.5849957 0.6543504 0.6871961 0.8761190 0.9182799 0.9315311 0.9455352 0.9485097 0.9565544 0.9613659 0.9642536 0.9644443 0.9690773 0.9706361 0.9749743 0.9773185 0.9866923 1.0137999 1.0345866 1.0484533 1.0706856 1.1185816 1.1364372 1.1469965 1.1784187 1.2127510 1.2263960 1.2456724 1.4091383 1.5126681 1.5866445 1.7248741 1.7430122 1.8024189 1.8872714 1.9010759 1.9167554 1.9809570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5010.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1821.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 742.237 Mflops Seclr4(Backtransform (CPU)) : 0.030 403.657 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.70000 0.20000 0.60000 29 MATRIX SIZE 844 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680499 -4.4679918 -4.3968042 -1.6212909 -1.6147648 -0.6991995 -0.6403371 -0.6118655 -0.5906033 -0.4337156 -0.4166411 -0.3992137 -0.3979519 -0.3441454 -0.3403357 0.2322922 0.2964107 0.3434667 0.3599177 0.4005024 0.4370935 0.4578172 0.4702719 0.4756869 0.5135969 0.5300626 0.5460211 0.5729701 0.5857870 0.6040384 0.6498189 0.7227061 0.9035289 0.9231322 0.9359671 0.9444899 0.9483425 0.9556164 0.9600673 0.9615410 0.9667857 0.9696589 0.9704555 0.9734037 0.9813256 0.9855947 1.0351770 1.0483230 1.0606894 1.0913788 1.1304624 1.1381953 1.1520297 1.1923961 1.2078630 1.2470033 1.2803928 1.4539294 1.5284884 1.6025462 1.7054485 1.7138911 1.7901358 1.8713915 1.8852960 1.9174494 1.9567425 1.9971855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 852 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 852 128 allocate hpanel 0.8 MB dimensions 852 128 allocate spanelus 0.8 MB dimensions 852 128 allocate slen 0.8 MB dimensions 852 128 allocate x2 0.8 MB dimensions 852 128 allocate legendre 10.8 MB dimensions 852 13 128 allocate al,bl (row) 0.3 MB dimensions 852 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 852 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4123.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1874.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 763.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 299.435 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.50000 0.60000 30 MATRIX SIZE 852 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681121 -4.4679423 -4.3968095 -1.6200468 -1.6156490 -0.6961789 -0.6675910 -0.6113792 -0.5947601 -0.4186813 -0.4046369 -0.3987030 -0.3963153 -0.3346751 -0.3247004 0.2142087 0.3272034 0.3498506 0.3645242 0.3954947 0.4393885 0.4476476 0.4507657 0.4704967 0.4897100 0.4963206 0.5375283 0.5566578 0.5956398 0.5966827 0.6220223 0.7033887 0.9250412 0.9280797 0.9315775 0.9560238 0.9596728 0.9614838 0.9622924 0.9636486 0.9649993 0.9657427 0.9718717 0.9727616 0.9775437 0.9796612 1.0343701 1.0556339 1.0889883 1.1043519 1.1125430 1.1813772 1.1889779 1.2106545 1.2194599 1.2688561 1.3745785 1.3983930 1.5330379 1.5588242 1.6540887 1.6758646 1.7686510 1.8397583 1.8559507 1.9136283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1860.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 737.688 Mflops Seclr4(Backtransform (CPU)) : 0.040 302.547 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.10000 0.60000 0.60000 31 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680904 -4.4679519 -4.3968036 -1.6200658 -1.6157791 -0.7000336 -0.6567229 -0.6097944 -0.5899769 -0.4244890 -0.4097965 -0.4055650 -0.3970095 -0.3350737 -0.3301693 0.2207244 0.3279274 0.3410900 0.3550102 0.4050878 0.4416284 0.4502940 0.4540098 0.4761005 0.4911067 0.5098127 0.5394477 0.5591406 0.5914349 0.6129014 0.6254123 0.7099690 0.9168424 0.9245430 0.9338682 0.9508689 0.9546767 0.9599591 0.9609284 0.9629518 0.9653188 0.9687156 0.9698786 0.9735910 0.9789988 0.9801654 1.0326754 1.0528321 1.0821679 1.0943621 1.1314369 1.1586585 1.1795975 1.1880469 1.2169490 1.2745211 1.3286458 1.4307501 1.5285904 1.5801332 1.6707047 1.6839699 1.8043994 1.8354219 1.8523131 1.8925306 1.9490487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5010.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1821.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 742.237 Mflops Seclr4(Backtransform (CPU)) : 0.030 397.721 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.20000 0.70000 0.60000 32 MATRIX SIZE 844 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680425 -4.4679913 -4.3968017 -1.6204277 -1.6156510 -0.7027049 -0.6373700 -0.6140249 -0.5811267 -0.4298805 -0.4230225 -0.4109180 -0.4022358 -0.3397070 -0.3344270 0.2357537 0.2971072 0.3418641 0.3664484 0.4012553 0.4407265 0.4538624 0.4620159 0.4788440 0.5097378 0.5329064 0.5459916 0.5723382 0.5838416 0.5979031 0.6578599 0.7231733 0.9030303 0.9244471 0.9363681 0.9433389 0.9471893 0.9572222 0.9605941 0.9614820 0.9660028 0.9670857 0.9697003 0.9731019 0.9796621 0.9852520 1.0351834 1.0463179 1.0629847 1.0878415 1.1321529 1.1356181 1.1453254 1.1924417 1.2101190 1.2572494 1.3038054 1.4453723 1.5121636 1.5882118 1.7003907 1.7325341 1.8010800 1.8453794 1.8849340 1.9094346 1.9662644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 845 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 845 128 allocate hpanel 0.8 MB dimensions 845 128 allocate spanelus 0.8 MB dimensions 845 128 allocate slen 0.8 MB dimensions 845 128 allocate x2 0.8 MB dimensions 845 128 allocate legendre 10.7 MB dimensions 845 13 128 allocate al,bl (row) 0.3 MB dimensions 845 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 845 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4022.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1885.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 724.746 Mflops Seclr4(Backtransform (CPU)) : 0.040 298.998 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.80000 0.20000 0.70000 33 MATRIX SIZE 845 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679973 -4.4679968 -4.3968089 -1.6239559 -1.6154170 -0.7087589 -0.6202042 -0.6197809 -0.5878113 -0.4306465 -0.4077128 -0.4002058 -0.3909369 -0.3514609 -0.3367996 0.2591474 0.3023679 0.3548999 0.3746087 0.4064022 0.4343212 0.4707432 0.4721649 0.4817189 0.5085564 0.5290131 0.5521108 0.5631935 0.5666750 0.5953395 0.6437712 0.6875873 0.8794318 0.9186930 0.9290911 0.9466546 0.9494665 0.9548531 0.9607998 0.9651865 0.9653531 0.9692651 0.9701983 0.9768811 0.9834865 0.9869710 1.0191388 1.0333636 1.0402296 1.0834354 1.1137816 1.1312438 1.1467761 1.1759701 1.2158748 1.2178160 1.2309331 1.4058791 1.5444655 1.6108671 1.7204127 1.7216484 1.7944054 1.8821592 1.9107742 1.9413340 1.9669297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 853 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 853 128 allocate hpanel 0.8 MB dimensions 853 128 allocate spanelus 0.8 MB dimensions 853 128 allocate slen 0.8 MB dimensions 853 128 allocate x2 0.8 MB dimensions 853 128 allocate legendre 10.8 MB dimensions 853 13 128 allocate al,bl (row) 0.3 MB dimensions 853 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 853 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5172.087 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1825.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 752.304 Mflops Seclr4(Backtransform (CPU)) : 0.030 400.185 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.40000 0.70000 34 MATRIX SIZE 853 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680906 -4.4679328 -4.3968120 -1.6214580 -1.6153138 -0.6953159 -0.6675931 -0.6112929 -0.5917305 -0.4167689 -0.4047712 -0.3979865 -0.3928798 -0.3400636 -0.3266471 0.2224805 0.3276830 0.3410298 0.3790733 0.4014386 0.4238458 0.4512185 0.4628819 0.4754795 0.4959684 0.5027726 0.5359600 0.5558163 0.5917657 0.5968634 0.6176254 0.6943738 0.9134758 0.9238333 0.9347635 0.9552892 0.9580606 0.9594469 0.9630734 0.9648171 0.9657274 0.9669007 0.9719536 0.9722090 0.9794597 0.9829611 1.0236052 1.0592729 1.0729526 1.0998081 1.1050252 1.1789577 1.1940686 1.2029108 1.2238559 1.2441048 1.2886524 1.4597646 1.5122772 1.5664404 1.6517365 1.7004947 1.8097670 1.8319131 1.8639380 1.9505198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4079.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1974.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 722.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 402.447 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.10000 0.50000 0.70000 35 MATRIX SIZE 849 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681051 -4.4679474 -4.3968030 -1.6195506 -1.6152091 -0.6938430 -0.6644315 -0.6146945 -0.5903206 -0.4260786 -0.4089619 -0.4025865 -0.3939380 -0.3377787 -0.3284084 0.2108042 0.3332381 0.3356100 0.3445346 0.4040291 0.4361509 0.4473872 0.4557399 0.4820830 0.4843875 0.5044974 0.5388346 0.5618114 0.5973230 0.6197598 0.6237604 0.7135360 0.9258164 0.9291553 0.9324475 0.9538816 0.9561024 0.9581042 0.9585498 0.9635317 0.9658233 0.9688562 0.9692740 0.9734934 0.9775872 0.9825608 1.0452461 1.0498735 1.0829193 1.1025704 1.1358432 1.1731007 1.1879194 1.1991599 1.2135041 1.2828046 1.3741667 1.4213310 1.5399484 1.5621035 1.6470485 1.6775944 1.7630069 1.8429726 1.8492845 1.8888730 1.9597421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4094.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 724.631 Mflops Seclr4(Backtransform (CPU)) : 0.030 409.417 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 1.20000 0.60000 0.70000 36 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680917 -4.4679905 -4.3967966 -1.6184274 -1.6149266 -0.6946573 -0.6507074 -0.6125811 -0.5821824 -0.4354995 -0.4218476 -0.4171079 -0.3995177 -0.3422377 -0.3340319 0.2103805 0.3001076 0.3210002 0.3607950 0.4008265 0.4402172 0.4492167 0.4611585 0.4843369 0.5006036 0.5325472 0.5412428 0.5788382 0.5954016 0.6142123 0.6568088 0.7444591 0.9231009 0.9279657 0.9357186 0.9454716 0.9491293 0.9542354 0.9568094 0.9617236 0.9652190 0.9676390 0.9687854 0.9735762 0.9812356 0.9837978 1.0394945 1.0603534 1.0746345 1.1105794 1.1356643 1.1573285 1.1605806 1.1995740 1.2038159 1.2959519 1.3679532 1.4548475 1.5420673 1.5839176 1.6402859 1.7003862 1.7805723 1.8218950 1.8590494 1.8635344 1.9257661 1.9970676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 853 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 853 128 allocate hpanel 0.8 MB dimensions 853 128 allocate spanelus 0.8 MB dimensions 853 128 allocate slen 0.8 MB dimensions 853 128 allocate x2 0.8 MB dimensions 853 128 allocate legendre 10.8 MB dimensions 853 13 128 allocate al,bl (row) 0.3 MB dimensions 853 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 853 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4137.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1939.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 732.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 412.312 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.30000 0.70000 0.70000 37 MATRIX SIZE 853 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680489 -4.4680470 -4.3968033 -1.6181513 -1.6147189 -0.6949068 -0.6407504 -0.6135774 -0.5761628 -0.4370474 -0.4341728 -0.4205350 -0.4069153 -0.3457060 -0.3352536 0.2140157 0.2795661 0.3170711 0.3795278 0.3914818 0.4366551 0.4517742 0.4642073 0.4877215 0.5097521 0.5432233 0.5605123 0.5823077 0.5991229 0.6027770 0.6684751 0.7647804 0.9189040 0.9314290 0.9379379 0.9398358 0.9439465 0.9522041 0.9575061 0.9594799 0.9650136 0.9675880 0.9690051 0.9727978 0.9822039 0.9863778 1.0253051 1.0778691 1.0826851 1.0885791 1.1319940 1.1378104 1.1423550 1.1936020 1.2373664 1.2673994 1.3650168 1.4705681 1.5287735 1.5836166 1.6625407 1.7476912 1.7839355 1.7867717 1.8852479 1.8962221 1.9627036 1.9795465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 745.933 Mflops Seclr4(Backtransform (CPU)) : 0.040 301.125 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 1.00000 0.30000 0.80000 38 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680465 -4.4679365 -4.3968108 -1.6241121 -1.6154721 -0.7054068 -0.6529899 -0.6018840 -0.5906725 -0.4133356 -0.4062484 -0.4011405 -0.3866978 -0.3517727 -0.3289063 0.2462530 0.3323114 0.3345428 0.4025725 0.4092208 0.4169614 0.4620704 0.4800121 0.4832051 0.5079849 0.5096188 0.5338989 0.5525364 0.5818206 0.5946339 0.6081352 0.6732096 0.8864244 0.9197679 0.9292473 0.9538272 0.9555415 0.9588897 0.9619389 0.9655898 0.9674091 0.9684425 0.9715684 0.9732525 0.9825013 0.9873455 1.0043831 1.0389221 1.0689422 1.0851259 1.0915371 1.1637414 1.1664818 1.1945284 1.2043970 1.2187651 1.2356990 1.4200224 1.5307406 1.5961709 1.6589496 1.7364116 1.8115043 1.8769882 1.9135585 1.9524921 1.9995242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4108.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1867.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 720.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 410.381 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 1.10000 0.40000 0.80000 39 MATRIX SIZE 851 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680920 -4.4679519 -4.3968045 -1.6210860 -1.6147334 -0.6909667 -0.6666316 -0.6129433 -0.5916915 -0.4229039 -0.4084597 -0.4014398 -0.3868762 -0.3434929 -0.3316268 0.2184918 0.3239416 0.3342435 0.3610230 0.4068342 0.4240869 0.4513618 0.4621511 0.4843782 0.4991593 0.5073747 0.5351394 0.5632242 0.5923624 0.6171358 0.6221540 0.7039684 0.9159026 0.9241588 0.9360383 0.9514412 0.9556135 0.9600485 0.9604292 0.9617349 0.9664178 0.9685464 0.9712246 0.9725728 0.9795672 0.9856260 1.0358198 1.0519861 1.0670689 1.1049768 1.1202146 1.1764585 1.1884975 1.1994388 1.2114148 1.2565116 1.2927128 1.4804332 1.5080253 1.5823203 1.6446614 1.7006567 1.8051959 1.8249924 1.8805806 1.9181830 1.9747185 1.9999937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 827.104 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.094 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 1.20000 0.50000 0.80000 40 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681074 -4.4679911 -4.3968066 -1.6182448 -1.6140522 -0.6862534 -0.6602835 -0.6122938 -0.5876516 -0.4355411 -0.4211876 -0.4144442 -0.3932059 -0.3458417 -0.3385341 0.1991277 0.3017462 0.3139221 0.3552550 0.3982276 0.4386388 0.4496015 0.4619134 0.4884660 0.5085224 0.5224276 0.5402120 0.5821417 0.5999962 0.6221677 0.6537991 0.7502591 0.9268625 0.9323733 0.9346968 0.9476297 0.9507890 0.9528988 0.9543562 0.9596628 0.9675939 0.9682768 0.9695193 0.9749703 0.9785624 0.9853174 1.0340433 1.0608838 1.0877801 1.1141868 1.1503732 1.1722108 1.1749429 1.1865248 1.2144949 1.3058521 1.3911000 1.4632947 1.5465960 1.5766290 1.6248396 1.6756050 1.7509202 1.8273397 1.8461204 1.8629351 1.9114645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 852 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 852 128 allocate hpanel 0.8 MB dimensions 852 128 allocate spanelus 0.8 MB dimensions 852 128 allocate slen 0.8 MB dimensions 852 128 allocate x2 0.8 MB dimensions 852 128 allocate legendre 10.8 MB dimensions 852 13 128 allocate al,bl (row) 0.3 MB dimensions 852 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 852 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4123.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2061.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 958.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 411.346 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 1.30000 0.60000 0.80000 41 MATRIX SIZE 852 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680881 -4.4680482 -4.3968006 -1.6166506 -1.6135946 -0.6853346 -0.6508168 -0.6070490 -0.5774980 -0.4425414 -0.4363153 -0.4285545 -0.4066981 -0.3506792 -0.3424057 0.1895847 0.2737453 0.3028593 0.3767785 0.3896924 0.4376023 0.4496205 0.4674539 0.4973705 0.5148985 0.5506790 0.5587001 0.5927044 0.6054783 0.6170827 0.6712557 0.7934500 0.9303732 0.9317155 0.9360587 0.9419892 0.9462389 0.9486989 0.9531544 0.9567087 0.9665550 0.9676252 0.9707421 0.9737651 0.9837502 0.9856245 1.0247364 1.0525521 1.0977524 1.1279266 1.1353125 1.1476030 1.1666978 1.2064390 1.2353196 1.2991686 1.4263772 1.4870776 1.5561756 1.5750526 1.6057816 1.7033963 1.7356844 1.8002927 1.8474706 1.8636259 1.9195547 1.9387670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 842 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 842 128 allocate hpanel 0.8 MB dimensions 842 128 allocate spanelus 0.8 MB dimensions 842 128 allocate slen 0.8 MB dimensions 842 128 allocate x2 0.8 MB dimensions 842 128 allocate legendre 10.7 MB dimensions 842 13 128 allocate al,bl (row) 0.3 MB dimensions 842 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 842 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4974.564 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 2131.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 884.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.895 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.20000 0.90000 42 MATRIX SIZE 842 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679892 -4.4679370 -4.3967966 -1.6269173 -1.6161136 -0.7191137 -0.6289776 -0.5923077 -0.5864181 -0.4112720 -0.4084518 -0.4045559 -0.3886549 -0.3661390 -0.3257229 0.2788265 0.3265233 0.3466748 0.4126846 0.4203844 0.4296074 0.4762978 0.4860116 0.5045217 0.5133033 0.5230633 0.5323598 0.5416952 0.5701151 0.5899348 0.6038824 0.6429920 0.8565475 0.9103064 0.9162118 0.9522835 0.9530254 0.9553961 0.9635284 0.9665015 0.9674669 0.9691779 0.9726876 0.9727415 0.9867218 0.9895569 0.9911153 1.0267273 1.0312478 1.0745795 1.0803565 1.1270590 1.1313830 1.1643916 1.1857534 1.2059787 1.2514560 1.3537267 1.5726940 1.6233805 1.6699310 1.7378921 1.8104911 1.8848042 1.9094727 1.9111059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6727.730 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 2328.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 1495.051 Mflops Seclr4(Backtransform (CPU)) : 0.030 399.608 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.30000 0.90000 43 MATRIX SIZE 846 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680484 -4.4679564 -4.3968089 -1.6236539 -1.6149469 -0.7020491 -0.6508780 -0.6029293 -0.5952919 -0.4219558 -0.4052372 -0.4014817 -0.3808070 -0.3535333 -0.3339510 0.2419584 0.3187973 0.3386744 0.3827118 0.4108553 0.4205880 0.4627511 0.4737835 0.4891477 0.5010908 0.5226940 0.5321316 0.5614728 0.5783561 0.6089044 0.6203359 0.6829220 0.8915904 0.9204537 0.9315757 0.9511503 0.9530345 0.9575792 0.9629105 0.9630629 0.9660799 0.9683372 0.9709503 0.9755663 0.9832419 0.9882719 1.0175098 1.0369396 1.0624651 1.0965775 1.0985182 1.1515581 1.1717213 1.1869897 1.2107301 1.2252253 1.2325786 1.4276278 1.5381233 1.6219696 1.6528535 1.7290214 1.8062877 1.8793602 1.9131640 1.9515505 1.9812516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5010.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 2312.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 943.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 403.657 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.20000 0.40000 0.90000 44 MATRIX SIZE 844 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680845 -4.4679879 -4.3968116 -1.6197135 -1.6136122 -0.6835032 -0.6607283 -0.6086271 -0.5981494 -0.4364216 -0.4142478 -0.4070314 -0.3841538 -0.3494291 -0.3460706 0.2058648 0.2956323 0.3272492 0.3520385 0.3971450 0.4350327 0.4563463 0.4624973 0.4884276 0.5160470 0.5281182 0.5353011 0.5837201 0.5945304 0.6187109 0.6490338 0.7429314 0.9227881 0.9245302 0.9387425 0.9459187 0.9499008 0.9541203 0.9579548 0.9591454 0.9686509 0.9692938 0.9709174 0.9745449 0.9797269 0.9863652 1.0310105 1.0560966 1.0846748 1.1061385 1.1547498 1.1609026 1.1736416 1.1899940 1.2062919 1.2786319 1.3170232 1.5054113 1.5179229 1.6155797 1.6354932 1.6892068 1.8053246 1.8126745 1.8609156 1.8807441 1.9331281 1.9938943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6775.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 2345.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 913.558 Mflops Seclr4(Backtransform (CPU)) : 0.030 413.485 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.30000 0.50000 0.90000 45 MATRIX SIZE 848 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681044 -4.4680438 -4.3968011 -1.6166171 -1.6126120 -0.6751164 -0.6588579 -0.6026248 -0.5886362 -0.4478293 -0.4324459 -0.4220749 -0.4000703 -0.3563673 -0.3517065 0.1779711 0.2725097 0.2979576 0.3716398 0.3856087 0.4415899 0.4542629 0.4698002 0.4949139 0.5311161 0.5446883 0.5559749 0.5981693 0.6074173 0.6244535 0.6694739 0.8031122 0.9278410 0.9358577 0.9372612 0.9423324 0.9455697 0.9504407 0.9506410 0.9554427 0.9664733 0.9692020 0.9721912 0.9767700 0.9809069 0.9860047 1.0271619 1.0391590 1.1072493 1.1206781 1.1451858 1.1722578 1.1849652 1.2170233 1.2271898 1.3132128 1.4296774 1.5063744 1.5470686 1.5864845 1.5991987 1.6718996 1.7156407 1.8037898 1.8192571 1.8439859 1.9163848 1.9408731 1.9926205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 857 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 857 128 allocate hpanel 0.8 MB dimensions 857 128 allocate spanelus 0.8 MB dimensions 857 128 allocate slen 0.8 MB dimensions 857 128 allocate x2 0.8 MB dimensions 857 128 allocate legendre 10.9 MB dimensions 857 13 128 allocate al,bl (row) 0.3 MB dimensions 857 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 857 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6993.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 2247.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 912.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 633.462 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.40000 0.60000 0.90000 46 MATRIX SIZE 857 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680906 -4.4680906 -4.3968010 -1.6154633 -1.6122430 -0.6741283 -0.6555839 -0.5969994 -0.5807138 -0.4520461 -0.4438285 -0.4287369 -0.4122605 -0.3589974 -0.3535231 0.1666085 0.2618996 0.2934233 0.3772289 0.3835416 0.4440726 0.4519765 0.4715317 0.4992461 0.5345092 0.5584116 0.5762996 0.5946366 0.6204016 0.6226549 0.6765616 0.8314887 0.9313871 0.9345144 0.9355542 0.9416071 0.9449732 0.9475544 0.9498861 0.9534740 0.9652554 0.9689195 0.9742635 0.9756739 0.9854070 0.9856662 1.0128953 1.0466423 1.0813906 1.1254932 1.1373592 1.1882502 1.2060736 1.2158163 1.2600493 1.3011755 1.4896234 1.5140152 1.5484751 1.5598534 1.5869971 1.6632818 1.7228295 1.7422616 1.8339403 1.8386184 1.8680759 1.9221277 1.9871847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 845 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 845 128 allocate hpanel 0.8 MB dimensions 845 128 allocate spanelus 0.8 MB dimensions 845 128 allocate slen 0.8 MB dimensions 845 128 allocate x2 0.8 MB dimensions 845 128 allocate legendre 10.7 MB dimensions 845 13 128 allocate al,bl (row) 0.3 MB dimensions 845 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 845 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5027.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 2234.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 924.676 Mflops Seclr4(Backtransform (CPU)) : 0.020 597.996 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.00000 0.10000 1.00000 47 MATRIX SIZE 845 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4679647 -4.4679426 -4.3967979 -1.6289687 -1.6168282 -0.7290797 -0.6064051 -0.5945086 -0.5716611 -0.4113256 -0.4108327 -0.4066383 -0.4005113 -0.3749282 -0.3196212 0.3090080 0.3231938 0.3586927 0.4127156 0.4263536 0.4558012 0.4883567 0.4984309 0.4993485 0.5249590 0.5278504 0.5297169 0.5395936 0.5685168 0.5799957 0.6047335 0.6134681 0.8351240 0.8849423 0.9134407 0.9503677 0.9519414 0.9525374 0.9628193 0.9664140 0.9674570 0.9698340 0.9714066 0.9737567 0.9785786 0.9896593 0.9914083 0.9933856 1.0245803 1.0691392 1.0893942 1.0956735 1.1043951 1.1252547 1.1575380 1.2377141 1.2613676 1.3062548 1.6005124 1.6511425 1.6739180 1.7270628 1.8286993 1.8593892 1.8835406 1.8844009 1.9785687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 839 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 839 128 allocate hpanel 0.8 MB dimensions 839 128 allocate spanelus 0.8 MB dimensions 839 128 allocate slen 0.8 MB dimensions 839 128 allocate x2 0.8 MB dimensions 839 128 allocate legendre 10.7 MB dimensions 839 13 128 allocate al,bl (row) 0.3 MB dimensions 839 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 839 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4921.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2036.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 884.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 580.735 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.10000 0.20000 1.00000 48 MATRIX SIZE 839 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679873 -4.4679473 -4.3967982 -1.6263015 -1.6157133 -0.7159771 -0.6266469 -0.6000863 -0.5885820 -0.4215136 -0.4028326 -0.4026428 -0.3855183 -0.3640587 -0.3295950 0.2742087 0.3169920 0.3476959 0.4050587 0.4156083 0.4256347 0.4780707 0.4876449 0.4976080 0.4976323 0.5300780 0.5399577 0.5486854 0.5607742 0.6057101 0.6166775 0.6517032 0.8641871 0.9155520 0.9172303 0.9503747 0.9518103 0.9550359 0.9636631 0.9645531 0.9668371 0.9680395 0.9712780 0.9795177 0.9864881 0.9903107 0.9971072 1.0278102 1.0305716 1.0759524 1.0974050 1.1248638 1.1478289 1.1480785 1.2004177 1.2041549 1.2413621 1.3670406 1.5714341 1.6537957 1.6575250 1.7280303 1.8106161 1.8763555 1.9027625 1.9301114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5010.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2073.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 890.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 397.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.20000 0.30000 1.00000 49 MATRIX SIZE 844 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680513 -4.4679877 -4.3968077 -1.6220368 -1.6139932 -0.6947541 -0.6430816 -0.6098922 -0.6011227 -0.4376448 -0.4058735 -0.3994734 -0.3784498 -0.3537322 -0.3483895 0.2280734 0.2958290 0.3473395 0.3510751 0.4002737 0.4343930 0.4648275 0.4675813 0.4871126 0.5041420 0.5330754 0.5458525 0.5808138 0.5810601 0.6096994 0.6416647 0.7223382 0.9039218 0.9215936 0.9362292 0.9479703 0.9484857 0.9524839 0.9593088 0.9616235 0.9683066 0.9691149 0.9717665 0.9738410 0.9848197 0.9869735 1.0333355 1.0448395 1.0647287 1.1014863 1.1279111 1.1368852 1.1661171 1.1826877 1.2057390 1.2485681 1.2508924 1.4492954 1.5472793 1.6385054 1.6839310 1.7120935 1.7791891 1.8758667 1.8987505 1.9377117 1.9528820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2039.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 1199.922 Mflops Seclr4(Backtransform (CPU)) : 0.020 621.691 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.30000 0.40000 1.00000 50 MATRIX SIZE 849 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680919 -4.4680507 -4.3968041 -1.6178425 -1.6123802 -0.6751733 -0.6537727 -0.6057145 -0.5998608 -0.4529345 -0.4222297 -0.4047285 -0.3899154 -0.3676541 -0.3540093 0.1845086 0.2732413 0.3034358 0.3683588 0.3846332 0.4398551 0.4663286 0.4693111 0.4860871 0.5340391 0.5390382 0.5590446 0.5942210 0.6068601 0.6200144 0.6634616 0.7943799 0.9247531 0.9307653 0.9409996 0.9419700 0.9451106 0.9479264 0.9538938 0.9569313 0.9672808 0.9694013 0.9722486 0.9772931 0.9814598 0.9858677 1.0150604 1.0590974 1.0944344 1.1191655 1.1436887 1.1817547 1.1863569 1.1958966 1.2149622 1.2907211 1.3573824 1.5256081 1.5439759 1.6157722 1.6396864 1.6691240 1.7886373 1.7932378 1.8165504 1.8363340 1.9423685 1.9566491 1.9825857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2102.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 883.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 413.485 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.40000 0.50000 1.00000 51 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681073 -4.4680890 -4.3967995 -1.6152891 -1.6114385 -0.6643521 -0.6596824 -0.5916169 -0.5907917 -0.4619860 -0.4426330 -0.4150672 -0.4088545 -0.3757844 -0.3563658 0.1561836 0.2589940 0.2896499 0.3732911 0.3805106 0.4447353 0.4654993 0.4743597 0.4920573 0.5498135 0.5558146 0.5799342 0.5978670 0.6231177 0.6290108 0.6761613 0.8459248 0.9283095 0.9369203 0.9385397 0.9418579 0.9428004 0.9460157 0.9494974 0.9538032 0.9647844 0.9690148 0.9762386 0.9791472 0.9835520 0.9857023 1.0191699 1.0248647 1.0946455 1.1209713 1.1237439 1.2156195 1.2200841 1.2460624 1.2502129 1.3125843 1.4666384 1.5325558 1.5520422 1.5773294 1.5945793 1.6596978 1.6656473 1.7328676 1.8006743 1.8327485 1.8604014 1.9533403 1.9666999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2039.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 849.945 Mflops Seclr4(Backtransform (CPU)) : 0.030 414.461 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.30000 0.30000 0.30000 52 MATRIX SIZE 849 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680551 -4.4680453 -4.3968081 -1.6195034 -1.6133371 -0.6878807 -0.6399847 -0.6177399 -0.5932206 -0.4470822 -0.4197887 -0.3970460 -0.3945254 -0.3590839 -0.3465321 0.2078197 0.2798360 0.3179918 0.3668921 0.3903692 0.4382932 0.4606852 0.4739373 0.4787337 0.5263383 0.5282115 0.5618208 0.5850628 0.5999975 0.6129218 0.6548011 0.7658287 0.9186208 0.9248693 0.9393513 0.9428524 0.9450576 0.9505854 0.9579069 0.9592545 0.9678749 0.9700160 0.9702107 0.9734591 0.9839663 0.9851550 1.0242443 1.0692209 1.0801384 1.0990612 1.1315611 1.1556491 1.1648232 1.1927318 1.2086898 1.2630545 1.3156208 1.4874212 1.5441065 1.6173691 1.6785301 1.7325144 1.7510899 1.8191068 1.8739231 1.9342120 1.9345785 1.9626781 1.9930510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5063.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2025.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 871.176 Mflops Seclr4(Backtransform (CPU)) : 0.030 412.510 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.40000 0.40000 0.30000 53 MATRIX SIZE 847 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680882 -4.4680881 -4.3968076 -1.6160408 -1.6116561 -0.6692416 -0.6543166 -0.6027457 -0.5888677 -0.4598773 -0.4405545 -0.4069796 -0.3960659 -0.3825057 -0.3547792 0.1649610 0.2619985 0.2917494 0.3772372 0.3773992 0.4392356 0.4695482 0.4756955 0.4869611 0.5439838 0.5505321 0.5773568 0.6015464 0.6232069 0.6234893 0.6662969 0.8325180 0.9282049 0.9372281 0.9388163 0.9402211 0.9430478 0.9450926 0.9508715 0.9585228 0.9659055 0.9665386 0.9751857 0.9784975 0.9827353 0.9853623 1.0158874 1.0405852 1.0826008 1.1177880 1.1474379 1.2026774 1.2173095 1.2248197 1.2299224 1.3034163 1.4185025 1.5417656 1.5571378 1.5916584 1.6106145 1.6731100 1.7041028 1.7374424 1.8221031 1.8444607 1.8616306 1.9590834 1.9660446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2032.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 864.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 629.216 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.50000 0.50000 0.30000 54 MATRIX SIZE 848 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4681066 -4.4681063 -4.3968031 -1.6147791 -1.6109883 -0.6605225 -0.6594776 -0.5925081 -0.5861294 -0.4646320 -0.4531492 -0.4077081 -0.4007331 -0.3959976 -0.3580369 0.1478382 0.2554737 0.2866281 0.3724200 0.3786053 0.4425307 0.4755706 0.4766294 0.4860166 0.5585654 0.5598426 0.5876604 0.6062010 0.6287578 0.6316360 0.6709407 0.8623211 0.9305680 0.9368977 0.9388628 0.9392010 0.9410924 0.9465002 0.9491909 0.9570170 0.9644562 0.9659115 0.9792763 0.9801446 0.9838272 0.9855100 1.0096245 1.0354506 1.0728703 1.0891265 1.1667506 1.2274089 1.2314779 1.2398903 1.2793765 1.3181620 1.4931014 1.5267079 1.5412887 1.5813613 1.6066871 1.6412550 1.6432766 1.6932950 1.7916281 1.8029265 1.8881493 1.9553802 1.9603982 1.9973956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5063.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2095.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 1328.187 Mflops Seclr4(Backtransform (CPU)) : 0.030 400.553 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 1.00000 0.30000 55 MATRIX SIZE 847 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4679455 -4.4679455 -4.3968144 -1.6290609 -1.6178278 -0.7317061 -0.6019797 -0.5941058 -0.5611876 -0.4149431 -0.4149431 -0.4040846 -0.4040846 -0.3762332 -0.3214692 0.3214363 0.3214363 0.3699907 0.4167604 0.4311877 0.4700064 0.4903862 0.4903862 0.5076346 0.5076346 0.5399668 0.5399668 0.5414464 0.5721731 0.5721731 0.5729394 0.6249644 0.8103368 0.8917478 0.9093720 0.9502135 0.9516740 0.9516740 0.9534008 0.9615595 0.9656310 0.9694720 0.9694720 0.9750973 0.9750973 0.9897464 0.9897464 0.9915468 1.0267840 1.0677795 1.0843965 1.1084209 1.1084209 1.1124696 1.1370744 1.2542419 1.2542419 1.2899568 1.5536839 1.5955607 1.7156900 1.7933127 1.8467439 1.8467439 1.8746845 1.8746845 1.9600042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6751.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2025.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 861.908 Mflops Seclr4(Backtransform (CPU)) : 0.030 412.510 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.40000 0.30000 0.40000 56 MATRIX SIZE 847 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680874 -4.4680430 -4.3968049 -1.6174612 -1.6127701 -0.6794425 -0.6527091 -0.6071173 -0.5901857 -0.4484417 -0.4337302 -0.4079698 -0.3972732 -0.3623879 -0.3474983 0.1870907 0.2735137 0.3019990 0.3719446 0.3868954 0.4366327 0.4596360 0.4737863 0.4840939 0.5281428 0.5418863 0.5609564 0.5952548 0.6112753 0.6203899 0.6598382 0.7940504 0.9280880 0.9310683 0.9388008 0.9406316 0.9463099 0.9478063 0.9536268 0.9612871 0.9665146 0.9671866 0.9718209 0.9749086 0.9823863 0.9853668 1.0223907 1.0555425 1.0912043 1.1188477 1.1444528 1.1616899 1.1835369 1.2117689 1.2155465 1.2925584 1.3791192 1.5239071 1.5416109 1.5963877 1.6349638 1.6790327 1.7566796 1.7867378 1.8396595 1.8642493 1.9306041 1.9425199 1.9790225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2039.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 858.891 Mflops Seclr4(Backtransform (CPU)) : 0.020 621.691 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.50000 0.40000 0.40000 57 MATRIX SIZE 849 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681030 -4.4680887 -4.3968060 -1.6152891 -1.6114386 -0.6642095 -0.6597652 -0.5950534 -0.5872879 -0.4571746 -0.4515726 -0.4146037 -0.4008798 -0.3805427 -0.3561272 0.1570122 0.2590037 0.2887254 0.3754112 0.3789642 0.4393605 0.4684630 0.4752462 0.4903636 0.5515093 0.5538208 0.5807525 0.6077209 0.6249406 0.6281098 0.6667064 0.8459762 0.9310416 0.9352929 0.9391095 0.9400340 0.9416945 0.9475518 0.9486716 0.9596945 0.9645971 0.9650297 0.9763540 0.9802946 0.9819264 0.9855753 1.0183200 1.0369523 1.0659064 1.1110466 1.1720997 1.1972146 1.2215460 1.2361269 1.2527951 1.3146897 1.4805766 1.5175717 1.5393002 1.5819224 1.6140905 1.6519819 1.6765768 1.7143582 1.8029882 1.8321845 1.8936074 1.9220123 1.9681656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2018.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 887.173 Mflops Seclr4(Backtransform (CPU)) : 0.030 399.608 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90000 0.40000 58 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679598 -4.4679423 -4.3968090 -1.6278732 -1.6179857 -0.7281410 -0.6094710 -0.5963069 -0.5645906 -0.4151393 -0.4139866 -0.4024689 -0.4021289 -0.3698358 -0.3259867 0.3093343 0.3223278 0.3695383 0.4229041 0.4268537 0.4535104 0.4806514 0.4888649 0.5086318 0.5092893 0.5268470 0.5464865 0.5493787 0.5652962 0.5698497 0.5808423 0.6373522 0.8148164 0.9058171 0.9089303 0.9507610 0.9521264 0.9521845 0.9596103 0.9620732 0.9658992 0.9695264 0.9699426 0.9746601 0.9763620 0.9871868 0.9874686 1.0000137 1.0281549 1.0619278 1.0957358 1.1030263 1.1311256 1.1331777 1.1560200 1.2321732 1.2450863 1.3163739 1.5243268 1.5828392 1.7121654 1.7915470 1.8336070 1.8625223 1.8808420 1.9077996 1.9833429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 861.930 Mflops Seclr4(Backtransform (CPU)) : 0.030 415.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.50000 0.30000 0.50000 59 MATRIX SIZE 850 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681018 -4.4680454 -4.3968055 -1.6166170 -1.6126120 -0.6741834 -0.6603714 -0.6012283 -0.5892287 -0.4466578 -0.4396443 -0.4162175 -0.3977889 -0.3615497 -0.3489149 0.1787414 0.2727212 0.2963226 0.3717648 0.3873805 0.4363041 0.4587195 0.4739136 0.4850791 0.5374168 0.5379215 0.5607035 0.5993755 0.6153615 0.6240364 0.6612350 0.8031535 0.9294812 0.9364367 0.9366746 0.9412602 0.9452272 0.9489890 0.9502291 0.9625247 0.9645842 0.9666329 0.9722369 0.9770008 0.9801667 0.9856338 1.0296082 1.0396599 1.0922697 1.1387074 1.1494203 1.1537135 1.2000215 1.2079351 1.2299070 1.3126422 1.4304871 1.5014281 1.5582186 1.5735110 1.6324568 1.6385807 1.7263744 1.7837663 1.8173305 1.8773969 1.9066011 1.9381704 1.9766212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2039.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 1337.618 Mflops Seclr4(Backtransform (CPU)) : 0.030 414.461 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 0.60000 0.40000 0.50000 60 MATRIX SIZE 849 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680898 -4.4680892 -4.3968064 -1.6158404 -1.6118601 -0.6711818 -0.6548042 -0.6011420 -0.5850615 -0.4548813 -0.4468833 -0.4145968 -0.4011132 -0.3734128 -0.3532332 0.1661021 0.2619588 0.2917130 0.3777394 0.3797208 0.4373646 0.4644563 0.4741597 0.4918002 0.5401325 0.5532065 0.5773185 0.6047513 0.6222899 0.6241579 0.6646327 0.8321853 0.9310409 0.9354504 0.9368435 0.9400269 0.9436375 0.9462876 0.9503205 0.9614880 0.9638106 0.9654426 0.9748737 0.9771007 0.9838697 0.9853047 1.0170930 1.0493915 1.0655133 1.1203122 1.1638971 1.1818618 1.2164578 1.2217180 1.2393585 1.3034610 1.4392964 1.5361230 1.5598084 1.5726472 1.6049927 1.6814344 1.6994861 1.7335549 1.8290189 1.8408916 1.8858007 1.9221999 1.9725807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2018.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 897.031 Mflops Seclr4(Backtransform (CPU)) : 0.040 299.706 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.80000 0.50000 61 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679933 -4.4679415 -4.3968086 -1.6254366 -1.6176633 -0.7202117 -0.6266234 -0.5986409 -0.5749716 -0.4133327 -0.4109811 -0.4062142 -0.3994392 -0.3544006 -0.3299650 0.2812886 0.3261015 0.3602635 0.4190243 0.4255591 0.4280763 0.4648422 0.4796347 0.5055244 0.5068289 0.5221522 0.5391176 0.5470658 0.5723927 0.5737192 0.5933022 0.6635074 0.8426118 0.9105062 0.9227078 0.9517384 0.9537414 0.9541623 0.9609270 0.9651530 0.9669033 0.9697265 0.9697398 0.9730866 0.9826118 0.9826710 0.9864426 1.0293245 1.0328595 1.0705739 1.0976709 1.1290451 1.1467135 1.1806214 1.1807610 1.2205952 1.2337412 1.3617442 1.4983749 1.5786740 1.7080399 1.7736601 1.8189433 1.8457702 1.8991862 1.9707587 1.9878721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6847.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2054.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 893.181 Mflops Seclr4(Backtransform (CPU)) : 0.040 303.259 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.90000 0.50000 62 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679667 -4.4679563 -4.3968176 -1.6266132 -1.6182262 -0.7250682 -0.6117376 -0.6019458 -0.5660515 -0.4178964 -0.4135352 -0.4037449 -0.4005666 -0.3621994 -0.3296762 0.3043912 0.3168427 0.3719284 0.4218588 0.4282932 0.4365724 0.4722562 0.4873896 0.5023730 0.5146948 0.5320105 0.5418051 0.5477752 0.5584271 0.5606048 0.6128383 0.6434922 0.8205093 0.9080339 0.9169407 0.9489418 0.9514492 0.9533602 0.9610436 0.9613801 0.9663756 0.9679296 0.9710718 0.9725727 0.9805594 0.9824753 0.9876291 1.0085827 1.0315468 1.0571042 1.1031221 1.1229841 1.1320862 1.1498503 1.1756795 1.2261457 1.2270142 1.3372108 1.4988206 1.5731383 1.7141042 1.7827610 1.8402156 1.8702303 1.8781458 1.9357404 1.9844142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2102.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 883.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 602.250 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.70000 0.60000 63 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680431 -4.4679348 -4.3968093 -1.6224911 -1.6171482 -0.7114943 -0.6432442 -0.6049634 -0.5833637 -0.4156517 -0.4102682 -0.4066570 -0.3969196 -0.3391880 -0.3302250 0.2491620 0.3330955 0.3468750 0.3979714 0.4103841 0.4338725 0.4550790 0.4657214 0.4850709 0.4983514 0.5172458 0.5375977 0.5429264 0.5849951 0.5907606 0.5993653 0.6892022 0.8825473 0.9157457 0.9315589 0.9529655 0.9552268 0.9564290 0.9621525 0.9652051 0.9671518 0.9692604 0.9721179 0.9733596 0.9783445 0.9786757 1.0003162 1.0486169 1.0616287 1.0898297 1.1073211 1.1411981 1.1622859 1.1888356 1.2287759 1.2382927 1.2532906 1.4010239 1.4905677 1.5890535 1.6973597 1.7387361 1.8233593 1.8240657 1.9227991 1.9369415 1.9622904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 845 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 845 128 allocate hpanel 0.8 MB dimensions 845 128 allocate spanelus 0.8 MB dimensions 845 128 allocate slen 0.8 MB dimensions 845 128 allocate x2 0.8 MB dimensions 845 128 allocate legendre 10.7 MB dimensions 845 13 128 allocate al,bl (row) 0.3 MB dimensions 845 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 845 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5027.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2011.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 884.031 Mflops Seclr4(Backtransform (CPU)) : 0.030 398.664 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.80000 0.60000 64 MATRIX SIZE 845 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4679913 -4.4679537 -4.3968050 -1.6241846 -1.6179188 -0.7182517 -0.6234511 -0.6062818 -0.5726995 -0.4179466 -0.4141132 -0.4089416 -0.4004525 -0.3478835 -0.3316515 0.2797176 0.3169418 0.3668378 0.4039704 0.4153310 0.4361273 0.4602018 0.4747578 0.4915138 0.5205152 0.5279048 0.5315211 0.5580456 0.5594253 0.5707810 0.6300966 0.6680322 0.8488924 0.9114342 0.9283849 0.9481968 0.9510834 0.9561584 0.9618234 0.9635123 0.9666412 0.9682910 0.9700491 0.9723383 0.9775402 0.9850088 0.9925165 1.0315941 1.0395406 1.0631304 1.1121855 1.1377864 1.1434702 1.1778683 1.2042850 1.2202018 1.2321864 1.3748978 1.4819240 1.5735833 1.7192272 1.7678948 1.8213617 1.8579579 1.8954972 1.9518632 1.9877903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 1342.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 614.125 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.60000 0.70000 65 MATRIX SIZE 850 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680927 -4.4679356 -4.3968109 -1.6202155 -1.6165849 -0.7046080 -0.6541499 -0.6148340 -0.5866917 -0.4224472 -0.4070288 -0.4018500 -0.3956190 -0.3321834 -0.3273543 0.2242538 0.3344502 0.3430955 0.3749497 0.4029031 0.4396499 0.4467871 0.4530954 0.4768150 0.4908115 0.5029901 0.5401398 0.5434949 0.5933272 0.5968386 0.6138580 0.7036208 0.9144887 0.9223730 0.9330038 0.9547028 0.9567615 0.9589523 0.9634730 0.9647089 0.9661372 0.9671554 0.9720359 0.9730508 0.9768368 0.9790424 1.0193664 1.0589995 1.0827016 1.1016539 1.1180905 1.1572195 1.1814178 1.1918176 1.2286775 1.2737091 1.3232606 1.3965181 1.5226974 1.5920034 1.6694110 1.6929652 1.7855647 1.8503026 1.8544343 1.9110930 1.9709505 1.9855579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6751.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2025.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 852.836 Mflops Seclr4(Backtransform (CPU)) : 0.020 600.830 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.70000 0.70000 66 MATRIX SIZE 847 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680430 -4.4679553 -4.3968056 -1.6213444 -1.6173272 -0.7105762 -0.6378622 -0.6114597 -0.5782449 -0.4218538 -0.4164960 -0.4092265 -0.3991170 -0.3352838 -0.3318868 0.2474332 0.3217944 0.3553203 0.3760407 0.4118353 0.4404825 0.4522099 0.4599616 0.4811825 0.5055279 0.5212933 0.5322261 0.5557641 0.5761707 0.5928753 0.6303901 0.6973983 0.8876124 0.9173645 0.9338172 0.9483729 0.9519617 0.9593950 0.9624180 0.9636382 0.9652244 0.9683403 0.9698727 0.9732518 0.9765345 0.9820003 1.0088551 1.0536079 1.0606673 1.0795069 1.1263243 1.1346886 1.1568153 1.1881583 1.2107269 1.2600969 1.2779353 1.3991334 1.4916933 1.5895583 1.7065183 1.7383214 1.8068464 1.8445602 1.8994423 1.9253108 1.9537202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5081.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2102.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 883.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.261 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.20000 0.80000 0.70000 67 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679994 -4.4679953 -4.3968075 -1.6218966 -1.6175409 -0.7126979 -0.6206638 -0.6180502 -0.5725822 -0.4230278 -0.4202431 -0.4122642 -0.4074361 -0.3386974 -0.3320461 0.2674704 0.3015531 0.3667400 0.3770496 0.4050356 0.4433988 0.4568311 0.4608640 0.4826680 0.5158588 0.5295879 0.5506234 0.5577567 0.5703478 0.5758464 0.6627799 0.6868114 0.8729250 0.9177242 0.9346611 0.9446651 0.9463568 0.9580721 0.9620893 0.9632021 0.9637013 0.9674706 0.9709475 0.9716630 0.9744758 0.9865902 1.0094506 1.0368492 1.0577125 1.0595890 1.1238762 1.1402115 1.1425475 1.1797295 1.2102805 1.2319059 1.2749474 1.3996961 1.4820711 1.5727251 1.7290919 1.7582274 1.8128311 1.8752141 1.8889916 1.9063607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 854 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 854 128 allocate hpanel 0.8 MB dimensions 854 128 allocate spanelus 0.8 MB dimensions 854 128 allocate slen 0.8 MB dimensions 854 128 allocate x2 0.8 MB dimensions 854 128 allocate legendre 10.8 MB dimensions 854 13 128 allocate al,bl (row) 0.3 MB dimensions 854 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 854 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5190.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2009.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 902.661 Mflops Seclr4(Backtransform (CPU)) : 0.030 413.279 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.50000 0.80000 68 MATRIX SIZE 854 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681132 -4.4679382 -4.3968009 -1.6200468 -1.6156491 -0.6974421 -0.6631986 -0.6215301 -0.5870300 -0.4230369 -0.4046370 -0.3963152 -0.3945499 -0.3351847 -0.3246888 0.2141661 0.3261720 0.3494498 0.3651115 0.4023476 0.4261905 0.4470305 0.4506545 0.4817677 0.4902611 0.4982971 0.5375268 0.5482570 0.5955256 0.5982621 0.6223379 0.7041285 0.9248213 0.9276391 0.9315736 0.9561460 0.9595745 0.9613588 0.9622889 0.9646157 0.9650437 0.9654877 0.9686703 0.9727612 0.9776470 0.9825355 1.0342485 1.0558060 1.0864288 1.1071548 1.1123937 1.1819924 1.1906847 1.2079268 1.2206612 1.2736231 1.3579413 1.4074472 1.5322123 1.5606232 1.6507179 1.6870960 1.7531204 1.8566766 1.8572087 1.9160398 1.9970894 1.9982012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6751.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2025.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 861.908 Mflops Seclr4(Backtransform (CPU)) : 0.020 609.798 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.60000 0.80000 69 MATRIX SIZE 847 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680818 -4.4679519 -4.3968041 -1.6193900 -1.6164663 -0.7034511 -0.6489633 -0.6191727 -0.5814872 -0.4280613 -0.4155949 -0.4033562 -0.3969798 -0.3335627 -0.3286989 0.2215815 0.3301113 0.3431093 0.3527232 0.4098575 0.4389213 0.4498755 0.4509694 0.4786673 0.4944310 0.5097498 0.5338117 0.5564432 0.5891916 0.6129589 0.6274698 0.7131483 0.9171612 0.9234769 0.9337439 0.9515536 0.9537844 0.9601466 0.9608386 0.9633254 0.9648381 0.9662341 0.9696617 0.9745437 0.9782565 0.9808771 1.0312607 1.0566251 1.0818988 1.0915978 1.1423131 1.1534219 1.1743084 1.1809513 1.2168658 1.2935401 1.3440028 1.3962939 1.5279950 1.6018641 1.6507557 1.7087680 1.7730548 1.8475199 1.8677097 1.8822964 1.9287474 1.9978258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 890.036 Mflops Seclr4(Backtransform (CPU)) : 0.040 302.547 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.20000 0.70000 0.80000 70 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680467 -4.4679928 -4.3968103 -1.6193547 -1.6167427 -0.7052949 -0.6344049 -0.6162823 -0.5731682 -0.4291150 -0.4261009 -0.4182221 -0.4067273 -0.3365431 -0.3306924 0.2382809 0.2977500 0.3410149 0.3714970 0.4027462 0.4444171 0.4504442 0.4568650 0.4797470 0.5055500 0.5349860 0.5464581 0.5727939 0.5790089 0.5945386 0.6641250 0.7236718 0.9024885 0.9251420 0.9372908 0.9427347 0.9457053 0.9578858 0.9605032 0.9614588 0.9635629 0.9655751 0.9694377 0.9728041 0.9787181 0.9853488 1.0343609 1.0412545 1.0689102 1.0889482 1.1243159 1.1351483 1.1449870 1.1912606 1.2119650 1.2659753 1.3340175 1.4166922 1.5064214 1.5815896 1.6965821 1.7495304 1.8064489 1.8312526 1.8720794 1.9073856 1.9798995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5135.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1988.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 874.177 Mflops Seclr4(Backtransform (CPU)) : 0.030 398.311 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.40000 0.90000 71 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680971 -4.4679258 -4.3968024 -1.6217484 -1.6150145 -0.6919561 -0.6699558 -0.6181251 -0.5869963 -0.4188334 -0.4036346 -0.3991570 -0.3853076 -0.3441179 -0.3264227 0.2218969 0.3249873 0.3403759 0.3805690 0.4065641 0.4155106 0.4501166 0.4585963 0.4895302 0.4983183 0.4999945 0.5344445 0.5535176 0.5911788 0.5982260 0.6192694 0.6917998 0.9130711 0.9234737 0.9359359 0.9557669 0.9577447 0.9604824 0.9629707 0.9650254 0.9657964 0.9667156 0.9705130 0.9719419 0.9805412 0.9864131 1.0250473 1.0599802 1.0687315 1.0953517 1.1067618 1.1886856 1.1947976 1.2109217 1.2197970 1.2432744 1.2702243 1.4786538 1.4979852 1.5721844 1.6409456 1.7084246 1.7994032 1.8288464 1.8890230 1.9639084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4108.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2054.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 855.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 404.346 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.50000 0.90000 72 MATRIX SIZE 851 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4681052 -4.4679501 -4.3968031 -1.6195506 -1.6152091 -0.6949611 -0.6603189 -0.6224569 -0.5849953 -0.4268937 -0.4121986 -0.4024256 -0.3900886 -0.3384027 -0.3282902 0.2106763 0.3327187 0.3346838 0.3458308 0.4089380 0.4276436 0.4470491 0.4539691 0.4867970 0.4928467 0.5038894 0.5334752 0.5592070 0.5955707 0.6219682 0.6240261 0.7141451 0.9252138 0.9289861 0.9325680 0.9539226 0.9572379 0.9578408 0.9583478 0.9625269 0.9656346 0.9679085 0.9688481 0.9743628 0.9769835 0.9844903 1.0474833 1.0507172 1.0740559 1.1064431 1.1399511 1.1792702 1.1866635 1.1909493 1.2132891 1.2909235 1.3618392 1.4247220 1.5383375 1.5649063 1.6429400 1.6902543 1.7484978 1.8454062 1.8660636 1.8973931 1.9287979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6823.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2117.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 1121.689 Mflops Seclr4(Backtransform (CPU)) : 0.030 403.396 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 1.20000 0.60000 0.90000 73 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680851 -4.4679950 -4.3968043 -1.6179414 -1.6154193 -0.6968341 -0.6469596 -0.6166830 -0.5765890 -0.4342515 -0.4278097 -0.4177371 -0.4012383 -0.3405390 -0.3321840 0.2110774 0.3011588 0.3207132 0.3618990 0.4023469 0.4420707 0.4456909 0.4588953 0.4885860 0.5005049 0.5304501 0.5395506 0.5800832 0.5900672 0.6139413 0.6610627 0.7450246 0.9231857 0.9278398 0.9354156 0.9468961 0.9485551 0.9546141 0.9563424 0.9591009 0.9654867 0.9676088 0.9685553 0.9737995 0.9818573 0.9835234 1.0454080 1.0526152 1.0752472 1.1116778 1.1406015 1.1506783 1.1590627 1.1989204 1.2022957 1.3042527 1.3912341 1.4249840 1.5419000 1.5972857 1.6223682 1.7220646 1.7574311 1.8342028 1.8500129 1.8714015 1.9152786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 854 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 854 128 allocate hpanel 0.8 MB dimensions 854 128 allocate spanelus 0.8 MB dimensions 854 128 allocate slen 0.8 MB dimensions 854 128 allocate x2 0.8 MB dimensions 854 128 allocate legendre 10.8 MB dimensions 854 13 128 allocate al,bl (row) 0.3 MB dimensions 854 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 854 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5190.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2009.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 892.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 619.919 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.30000 0.70000 0.90000 74 MATRIX SIZE 854 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680518 -4.4680496 -4.3968016 -1.6173980 -1.6154813 -0.6967963 -0.6409815 -0.6122122 -0.5707014 -0.4364496 -0.4321756 -0.4294029 -0.4117368 -0.3423577 -0.3328512 0.2155165 0.2794724 0.3176220 0.3836833 0.3918755 0.4362698 0.4495757 0.4616485 0.4910503 0.5039883 0.5507798 0.5573387 0.5788527 0.5988382 0.5991538 0.6741632 0.7643767 0.9188431 0.9347099 0.9372685 0.9386460 0.9435490 0.9531431 0.9555986 0.9576063 0.9656061 0.9674281 0.9682735 0.9730684 0.9821567 0.9867592 1.0226292 1.0727786 1.0888547 1.0994326 1.1249295 1.1320995 1.1360242 1.1935117 1.2443715 1.2695404 1.3948444 1.4413829 1.5327487 1.5732693 1.6592073 1.7542678 1.7675477 1.8174740 1.8541801 1.9026230 1.9609196 1.9943756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 839 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 839 128 allocate hpanel 0.8 MB dimensions 839 128 allocate spanelus 0.8 MB dimensions 839 128 allocate slen 0.8 MB dimensions 839 128 allocate x2 0.8 MB dimensions 839 128 allocate legendre 10.7 MB dimensions 839 13 128 allocate al,bl (row) 0.3 MB dimensions 839 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 839 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4921.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2036.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 865.333 Mflops Seclr4(Backtransform (CPU)) : 0.030 387.157 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.30000 1.00000 75 MATRIX SIZE 839 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4680436 -4.4679295 -4.3967985 -1.6243296 -1.6152452 -0.7042583 -0.6541442 -0.6048165 -0.5888633 -0.4139504 -0.4038917 -0.4035313 -0.3802133 -0.3561785 -0.3286958 0.2457290 0.3321809 0.3324831 0.4034922 0.4083036 0.4159045 0.4612793 0.4791773 0.4932312 0.5006486 0.5127855 0.5312685 0.5539687 0.5812772 0.5955893 0.6108003 0.6696792 0.8869762 0.9201859 0.9294419 0.9545802 0.9553870 0.9594707 0.9625920 0.9652939 0.9679669 0.9681373 0.9717186 0.9730972 0.9836150 0.9897369 1.0049836 1.0371054 1.0705088 1.0820373 1.0920791 1.1638582 1.1758402 1.1909734 1.2057305 1.2061466 1.2372518 1.4189893 1.5362590 1.6130817 1.6415486 1.7362622 1.8101920 1.8873203 1.9099343 1.9554499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 857 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 857 128 allocate hpanel 0.8 MB dimensions 857 128 allocate spanelus 0.8 MB dimensions 857 128 allocate slen 0.8 MB dimensions 857 128 allocate x2 0.8 MB dimensions 857 128 allocate legendre 10.9 MB dimensions 857 13 128 allocate al,bl (row) 0.3 MB dimensions 857 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 857 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5245.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2030.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 902.398 Mflops Seclr4(Backtransform (CPU)) : 0.040 307.551 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.40000 1.00000 76 MATRIX SIZE 857 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680988 -4.4679568 -4.3968178 -1.6212283 -1.6145868 -0.6891989 -0.6676752 -0.6165015 -0.5896084 -0.4233299 -0.4067145 -0.4036519 -0.3822341 -0.3461186 -0.3317264 0.2180482 0.3233975 0.3328393 0.3621530 0.4087181 0.4204321 0.4514950 0.4597842 0.4946890 0.4987495 0.5042539 0.5331101 0.5634162 0.5913817 0.6190488 0.6214286 0.7030811 0.9156138 0.9236359 0.9365948 0.9516941 0.9553481 0.9599679 0.9602479 0.9615336 0.9666439 0.9680105 0.9708316 0.9722699 0.9796381 0.9868418 1.0365150 1.0538389 1.0624335 1.1041135 1.1217811 1.1820640 1.1911434 1.1967467 1.2098264 1.2611058 1.2807862 1.4923575 1.4966627 1.5892779 1.6371177 1.7053849 1.7993415 1.8235345 1.8925204 1.9417141 1.9463669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4065.335 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 2177.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 883.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 401.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.20000 0.50000 1.00000 77 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4681031 -4.4679881 -4.3968098 -1.6182448 -1.6140523 -0.6867972 -0.6586900 -0.6150713 -0.5858173 -0.4340457 -0.4219576 -0.4167140 -0.3917630 -0.3455773 -0.3387910 0.1989455 0.3012409 0.3151033 0.3547630 0.3982012 0.4387887 0.4483332 0.4607746 0.4952575 0.5064583 0.5245559 0.5355762 0.5832364 0.5968810 0.6223474 0.6557732 0.7503834 0.9264509 0.9323766 0.9347235 0.9476710 0.9507759 0.9537594 0.9561110 0.9565224 0.9678988 0.9684056 0.9691982 0.9755676 0.9783066 0.9856011 1.0364186 1.0568124 1.0874204 1.1148417 1.1615203 1.1652310 1.1793000 1.1796923 1.2133217 1.3089397 1.3887230 1.4626189 1.5439486 1.5803681 1.6201576 1.6846716 1.7438313 1.8299360 1.8589426 1.8606665 1.8960611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 1299.735 Mflops Seclr4(Backtransform (CPU)) : 0.030 409.417 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.30000 0.60000 1.00000 78 MATRIX SIZE 850 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680856 -4.4680460 -4.3968033 -1.6164631 -1.6137845 -0.6862455 -0.6504862 -0.6069468 -0.5754582 -0.4400197 -0.4351732 -0.4341581 -0.4090643 -0.3484036 -0.3421201 0.1897899 0.2738101 0.3034518 0.3774775 0.3898824 0.4400760 0.4461053 0.4665170 0.5017316 0.5114030 0.5525533 0.5571235 0.5907508 0.6042033 0.6168872 0.6743529 0.7933194 0.9304100 0.9318122 0.9358750 0.9428636 0.9461885 0.9492655 0.9532419 0.9545297 0.9667724 0.9684257 0.9707317 0.9737842 0.9839003 0.9856910 1.0241939 1.0517125 1.1039020 1.1272121 1.1301451 1.1539696 1.1575188 1.2058117 1.2379946 1.3005725 1.4463301 1.4676479 1.5586309 1.5739607 1.5993321 1.7097182 1.7296157 1.8108137 1.8484630 1.8500670 1.9246374 1.9374377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 952.132 Mflops Seclr4(Backtransform (CPU)) : 0.030 421.458 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.50000 0.50000 0.50000 79 MATRIX SIZE 850 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4681087 -4.4681087 -4.3968149 -1.6147791 -1.6109884 -0.6600038 -0.6600038 -0.5921546 -0.5865217 -0.4594523 -0.4594523 -0.4012893 -0.4012893 -0.4004360 -0.3583284 0.1481532 0.2554670 0.2863698 0.3754786 0.3754786 0.4407874 0.4760942 0.4760942 0.4867991 0.5592429 0.5592429 0.5876537 0.6110778 0.6301458 0.6301458 0.6665756 0.8623164 0.9334496 0.9334496 0.9392200 0.9399124 0.9399124 0.9480149 0.9480149 0.9605800 0.9626458 0.9644199 0.9792632 0.9818424 0.9818424 0.9853582 1.0096139 1.0509778 1.0509778 1.0891030 1.1993919 1.1993919 1.2309034 1.2398908 1.2793758 1.3195077 1.5158702 1.5158702 1.5246098 1.5824689 1.6063433 1.6422802 1.6695572 1.6695572 1.7974835 1.7974835 1.9206664 1.9206664 1.9561094 1.9952429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5135.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1988.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 933.780 Mflops Seclr4(Backtransform (CPU)) : 0.020 606.518 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 1.00000 0.50000 80 MATRIX SIZE 851 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4679489 -4.4679489 -4.3968227 -1.6279806 -1.6189644 -0.7304463 -0.6062509 -0.5941088 -0.5563959 -0.4173867 -0.4173867 -0.4014601 -0.4014601 -0.3732397 -0.3288237 0.3205165 0.3205165 0.3802597 0.4266816 0.4321152 0.4699743 0.4865244 0.4865244 0.5024865 0.5024865 0.5414503 0.5486739 0.5504028 0.5504028 0.5724856 0.5724856 0.6323246 0.7949522 0.9041976 0.9088329 0.9472093 0.9504831 0.9520280 0.9520280 0.9606055 0.9645719 0.9687272 0.9687272 0.9761393 0.9761393 0.9876646 0.9876646 0.9938881 1.0297743 1.0593807 1.0866773 1.1206893 1.1206893 1.1346083 1.1376146 1.2379581 1.2379581 1.3049191 1.4892756 1.5733851 1.7014477 1.8496321 1.8496321 1.8731942 1.8731942 1.8848178 1.9731589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 852 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 852 128 allocate hpanel 0.8 MB dimensions 852 128 allocate spanelus 0.8 MB dimensions 852 128 allocate slen 0.8 MB dimensions 852 128 allocate x2 0.8 MB dimensions 852 128 allocate legendre 10.8 MB dimensions 852 13 128 allocate al,bl (row) 0.3 MB dimensions 852 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 852 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6871.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1995.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 896.334 Mflops Seclr4(Backtransform (CPU)) : 0.030 405.296 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90000 0.60000 81 MATRIX SIZE 852 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679662 -4.4679462 -4.3968203 -1.6266107 -1.6193034 -0.7273137 -0.6115723 -0.5973690 -0.5594705 -0.4172782 -0.4157131 -0.4044947 -0.3998095 -0.3643384 -0.3329584 0.3095205 0.3215197 0.3808437 0.4271425 0.4332658 0.4515881 0.4733688 0.4896634 0.5019779 0.5064792 0.5277938 0.5451203 0.5548671 0.5557694 0.5707830 0.5803324 0.6443146 0.8024213 0.9028206 0.9193661 0.9497384 0.9509747 0.9525841 0.9543579 0.9599501 0.9648190 0.9685173 0.9688947 0.9756434 0.9774265 0.9849605 0.9849803 1.0037172 1.0316346 1.0572668 1.0978862 1.1152360 1.1429605 1.1552287 1.1593213 1.2226664 1.2277413 1.3261842 1.4652553 1.5641569 1.7023063 1.8234653 1.8389352 1.8604468 1.8773758 1.9588377 1.9872183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 844 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 844 128 allocate hpanel 0.8 MB dimensions 844 128 allocate spanelus 0.8 MB dimensions 844 128 allocate slen 0.8 MB dimensions 844 128 allocate x2 0.8 MB dimensions 844 128 allocate legendre 10.7 MB dimensions 844 13 128 allocate al,bl (row) 0.3 MB dimensions 844 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 844 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4008.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2073.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 880.896 Mflops Seclr4(Backtransform (CPU)) : 0.020 596.581 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.80000 0.70000 82 MATRIX SIZE 844 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679888 -4.4679391 -4.3968040 -1.6241034 -1.6190390 -0.7209249 -0.6231037 -0.6039906 -0.5680751 -0.4150179 -0.4148642 -0.4108025 -0.3976077 -0.3487058 -0.3336182 0.2827143 0.3257969 0.3697688 0.4205233 0.4234262 0.4376273 0.4558053 0.4815509 0.5011141 0.5025955 0.5197834 0.5382275 0.5515985 0.5655796 0.5761082 0.5916775 0.6706836 0.8355719 0.9060177 0.9292396 0.9519222 0.9525884 0.9543381 0.9603757 0.9614757 0.9666313 0.9676694 0.9697037 0.9737742 0.9805029 0.9812115 0.9847220 1.0287088 1.0372801 1.0696950 1.1105872 1.1320327 1.1460620 1.1744532 1.2060618 1.2218865 1.2327141 1.3568175 1.4559778 1.5697661 1.7129037 1.7930262 1.8268276 1.8300192 1.8899188 1.9773671 1.9935359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5135.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2054.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 1325.366 Mflops Seclr4(Backtransform (CPU)) : 0.030 404.346 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.0 K= 1.10000 0.90000 0.70000 83 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679689 -4.4679538 -4.3968187 -1.6252135 -1.6196749 -0.7247395 -0.6134395 -0.6020201 -0.5611015 -0.4179388 -0.4159849 -0.4047530 -0.4034979 -0.3556139 -0.3354069 0.3058284 0.3160422 0.3836894 0.4217490 0.4320993 0.4391181 0.4666954 0.4841733 0.4967394 0.5174837 0.5331049 0.5347817 0.5492841 0.5537182 0.5631500 0.6127488 0.6494711 0.8110947 0.9026969 0.9268716 0.9476199 0.9507863 0.9533302 0.9568925 0.9597893 0.9649076 0.9664975 0.9707712 0.9732641 0.9801229 0.9816666 0.9857502 1.0120190 1.0360595 1.0528121 1.1053684 1.1296970 1.1471663 1.1679508 1.1811889 1.2069139 1.2292520 1.3417560 1.4464530 1.5580779 1.7078002 1.8028656 1.8461181 1.8680142 1.8721856 1.9732140 1.9935420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 846 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 846 128 allocate hpanel 0.8 MB dimensions 846 128 allocate spanelus 0.8 MB dimensions 846 128 allocate slen 0.8 MB dimensions 846 128 allocate x2 0.8 MB dimensions 846 128 allocate legendre 10.7 MB dimensions 846 13 128 allocate al,bl (row) 0.3 MB dimensions 846 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 846 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5045.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2087.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 868.094 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.359 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.70000 0.80000 84 MATRIX SIZE 846 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680431 -4.4679329 -4.3968054 -1.6212404 -1.6184234 -0.7139274 -0.6350326 -0.6146027 -0.5750660 -0.4248161 -0.4113959 -0.4060600 -0.3957019 -0.3357090 -0.3309497 0.2504437 0.3334278 0.3520658 0.3962290 0.4157447 0.4380386 0.4466600 0.4667392 0.4896673 0.4950386 0.5194941 0.5236218 0.5456578 0.5863625 0.5906945 0.5967722 0.6948841 0.8804108 0.9128628 0.9334167 0.9529177 0.9539867 0.9568119 0.9623950 0.9645284 0.9672346 0.9695460 0.9696828 0.9731891 0.9766205 0.9791553 0.9976955 1.0523932 1.0594743 1.0897990 1.1227135 1.1342877 1.1588780 1.1780136 1.2267167 1.2633988 1.2745414 1.3634046 1.4828290 1.5973145 1.7066571 1.7474898 1.7947430 1.8342908 1.9020355 1.9509449 1.9571016 1.9898684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2117.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 880.466 Mflops Seclr4(Backtransform (CPU)) : 0.030 397.375 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.80000 0.80000 85 MATRIX SIZE 850 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4679965 -4.4679564 -4.3968121 -1.6227604 -1.6193769 -0.7191229 -0.6200670 -0.6101693 -0.5668422 -0.4191349 -0.4153970 -0.4137072 -0.4025530 -0.3424021 -0.3338683 0.2816285 0.3170083 0.3758125 0.4018068 0.4161307 0.4422870 0.4545392 0.4716382 0.4909038 0.5188209 0.5244665 0.5324594 0.5585902 0.5605164 0.5658826 0.6309227 0.6727382 0.8439810 0.9082245 0.9331381 0.9475374 0.9494954 0.9568476 0.9611248 0.9616577 0.9645977 0.9666474 0.9704799 0.9716786 0.9758399 0.9843244 0.9908178 1.0332438 1.0437024 1.0595276 1.1193326 1.1402707 1.1452049 1.1814458 1.1974272 1.2216701 1.2605810 1.3598124 1.4511761 1.5654752 1.7230306 1.7818465 1.8209895 1.8579745 1.8830409 1.9396767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 849 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 849 128 allocate hpanel 0.8 MB dimensions 849 128 allocate spanelus 0.8 MB dimensions 849 128 allocate slen 0.8 MB dimensions 849 128 allocate x2 0.8 MB dimensions 849 128 allocate legendre 10.8 MB dimensions 849 13 128 allocate al,bl (row) 0.3 MB dimensions 849 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 849 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5099.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2039.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 868.028 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.681 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.60000 0.90000 86 MATRIX SIZE 849 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680845 -4.4679364 -4.3967988 -1.6195869 -1.6172224 -0.7070571 -0.6454657 -0.6251528 -0.5800680 -0.4285632 -0.4075561 -0.4002373 -0.3950577 -0.3306531 -0.3274763 0.2247718 0.3356154 0.3437234 0.3738931 0.4128707 0.4264305 0.4474072 0.4530360 0.4873523 0.4898926 0.5044277 0.5306189 0.5412462 0.5936902 0.5979155 0.6131146 0.7066496 0.9148517 0.9209225 0.9329521 0.9546626 0.9566582 0.9590357 0.9639448 0.9647094 0.9662228 0.9671107 0.9693369 0.9736910 0.9754635 0.9810036 1.0180276 1.0591200 1.0849726 1.1012373 1.1263850 1.1523955 1.1727807 1.1911034 1.2295236 1.2936754 1.3347038 1.3633010 1.5210696 1.6191535 1.6480028 1.7200873 1.7530776 1.8655039 1.8669148 1.8897967 1.9643203 1.9755125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5135.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1988.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 874.177 Mflops Seclr4(Backtransform (CPU)) : 0.030 404.346 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.70000 0.90000 87 MATRIX SIZE 851 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4680429 -4.4679571 -4.3968127 -1.6200612 -1.6186272 -0.7123270 -0.6305269 -0.6193495 -0.5721060 -0.4276681 -0.4186440 -0.4065758 -0.4014067 -0.3326299 -0.3316826 0.2485854 0.3226733 0.3590869 0.3743316 0.4158262 0.4403478 0.4496690 0.4593168 0.4821201 0.5082203 0.5163085 0.5284417 0.5566530 0.5747110 0.5917467 0.6315853 0.7005495 0.8863979 0.9158928 0.9350464 0.9487325 0.9502519 0.9595402 0.9627172 0.9639172 0.9649296 0.9657261 0.9695843 0.9726090 0.9762495 0.9818398 1.0068858 1.0575478 1.0605145 1.0770858 1.1296332 1.1361538 1.1547308 1.1823659 1.2098023 1.2683761 1.3128704 1.3591909 1.4879947 1.5932394 1.7070268 1.7576419 1.7849200 1.8518686 1.8813635 1.9238614 1.9624175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 850 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 850 128 allocate hpanel 0.8 MB dimensions 850 128 allocate spanelus 0.8 MB dimensions 850 128 allocate slen 0.8 MB dimensions 850 128 allocate x2 0.8 MB dimensions 850 128 allocate legendre 10.8 MB dimensions 850 13 128 allocate al,bl (row) 0.3 MB dimensions 850 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 850 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5117.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2047.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 890.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 397.375 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.20000 0.80000 0.90000 88 MATRIX SIZE 850 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680035 -4.4679999 -4.3968113 -1.6204884 -1.6189689 -0.7138420 -0.6208036 -0.6172351 -0.5678068 -0.4230531 -0.4190101 -0.4180230 -0.4123211 -0.3345585 -0.3320928 0.2699787 0.3012818 0.3675879 0.3816209 0.4046785 0.4469674 0.4535428 0.4581085 0.4819521 0.5109019 0.5356398 0.5490854 0.5565749 0.5703695 0.5715682 0.6673483 0.6865985 0.8709571 0.9173427 0.9374816 0.9441400 0.9442726 0.9592420 0.9610276 0.9627394 0.9631075 0.9650910 0.9709129 0.9713799 0.9730869 0.9866664 1.0070521 1.0392894 1.0525916 1.0647153 1.1272222 1.1369378 1.1418995 1.1803624 1.2101468 1.2346201 1.3089532 1.3720502 1.4698745 1.5660376 1.7316595 1.7672861 1.8216389 1.8606333 1.8791575 1.9056108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 853 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 853 128 allocate hpanel 0.8 MB dimensions 853 128 allocate spanelus 0.8 MB dimensions 853 128 allocate slen 0.8 MB dimensions 853 128 allocate x2 0.8 MB dimensions 853 128 allocate legendre 10.8 MB dimensions 853 13 128 allocate al,bl (row) 0.3 MB dimensions 853 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 853 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6896.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2002.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 889.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 412.312 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.50000 1.00000 89 MATRIX SIZE 853 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4681100 -4.4679321 -4.3968024 -1.6200469 -1.6156491 -0.6981311 -0.6600353 -0.6267638 -0.5838226 -0.4252262 -0.4046370 -0.3963150 -0.3924842 -0.3355089 -0.3246823 0.2141625 0.3255367 0.3492364 0.3654764 0.4119351 0.4150974 0.4466261 0.4484686 0.4905981 0.4917586 0.4970336 0.5375723 0.5424101 0.5954837 0.5990589 0.6225384 0.7045913 0.9246291 0.9274642 0.9315453 0.9561913 0.9598635 0.9615431 0.9622709 0.9652404 0.9654818 0.9655452 0.9666474 0.9726647 0.9776705 0.9839747 1.0341646 1.0559225 1.0850651 1.1086425 1.1123088 1.1822968 1.1919795 1.2062067 1.2212391 1.2772181 1.3493365 1.4107538 1.5317549 1.5615809 1.6497078 1.6944425 1.7435316 1.8573585 1.8675633 1.9178432 1.9897855 1.9909258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 848 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 848 128 allocate hpanel 0.8 MB dimensions 848 128 allocate spanelus 0.8 MB dimensions 848 128 allocate slen 0.8 MB dimensions 848 128 allocate x2 0.8 MB dimensions 848 128 allocate legendre 10.8 MB dimensions 848 13 128 allocate al,bl (row) 0.3 MB dimensions 848 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 848 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6775.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 2177.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 893.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 407.492 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.10000 0.60000 1.00000 90 MATRIX SIZE 848 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680820 -4.4679515 -4.3967983 -1.6190251 -1.6168355 -0.7046745 -0.6441205 -0.6247163 -0.5780543 -0.4301826 -0.4174717 -0.4015112 -0.3976177 -0.3331996 -0.3280440 0.2218678 0.3310048 0.3436515 0.3518929 0.4141530 0.4332798 0.4497139 0.4510245 0.4799611 0.5029046 0.5056388 0.5285918 0.5558026 0.5883962 0.6130722 0.6283395 0.7144292 0.9172726 0.9227860 0.9336647 0.9525931 0.9528982 0.9601070 0.9608576 0.9637119 0.9637937 0.9656745 0.9696428 0.9746857 0.9777497 0.9816366 1.0306185 1.0589784 1.0789807 1.0924281 1.1488625 1.1514752 1.1698647 1.1786111 1.2167775 1.3033495 1.3626274 1.3673562 1.5271501 1.6259406 1.6284317 1.7291164 1.7503556 1.8588233 1.8635894 1.8863420 1.9175041 1.9937278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 847 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 847 128 allocate hpanel 0.8 MB dimensions 847 128 allocate spanelus 0.8 MB dimensions 847 128 allocate slen 0.8 MB dimensions 847 128 allocate x2 0.8 MB dimensions 847 128 allocate legendre 10.8 MB dimensions 847 13 128 allocate al,bl (row) 0.3 MB dimensions 847 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 847 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5063.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2025.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 976.137 Mflops Seclr4(Backtransform (CPU)) : 0.030 400.553 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 1.20000 0.70000 1.00000 91 MATRIX SIZE 847 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4680405 -4.4679925 -4.3967988 -1.6184749 -1.6176296 -0.7062344 -0.6330341 -0.6173679 -0.5700084 -0.4295829 -0.4289445 -0.4170885 -0.4098770 -0.3354007 -0.3294333 0.2391820 0.2980228 0.3408061 0.3733497 0.4037022 0.4462211 0.4487075 0.4553159 0.4793409 0.5047693 0.5348105 0.5471969 0.5730355 0.5764804 0.5938424 0.6664600 0.7238822 0.9022638 0.9256371 0.9379936 0.9428241 0.9448648 0.9588670 0.9589978 0.9615095 0.9630063 0.9655253 0.9693451 0.9729117 0.9784344 0.9855630 1.0342620 1.0386309 1.0718655 1.0910373 1.1186772 1.1354058 1.1455933 1.1907553 1.2126879 1.2691524 1.3596994 1.3895416 1.5059904 1.5798398 1.6952039 1.7586450 1.7998436 1.8378277 1.8600879 1.9076779 1.9864005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 862 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 862 128 allocate hpanel 0.8 MB dimensions 862 128 allocate spanelus 0.8 MB dimensions 862 128 allocate slen 0.8 MB dimensions 862 128 allocate x2 0.8 MB dimensions 862 128 allocate legendre 10.9 MB dimensions 862 13 128 allocate al,bl (row) 0.3 MB dimensions 862 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 862 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4270.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2066.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 970.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 414.866 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.00000 1.00000 0.70000 92 MATRIX SIZE 862 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4679606 -4.4679606 -4.3968238 -1.6265181 -1.6204830 -0.7291708 -0.6097585 -0.5941119 -0.5524709 -0.4192022 -0.4192022 -0.3994644 -0.3994644 -0.3679957 -0.3383238 0.3195701 0.3195701 0.3922375 0.4331019 0.4380806 0.4699279 0.4828281 0.4828281 0.4992873 0.4992873 0.5254896 0.5413303 0.5592843 0.5592843 0.5721033 0.5721033 0.6357761 0.7831264 0.8966039 0.9226378 0.9422069 0.9505102 0.9522440 0.9522440 0.9578521 0.9633045 0.9679018 0.9679018 0.9770764 0.9770764 0.9855646 0.9855646 0.9972625 1.0328346 1.0532143 1.0891959 1.1319049 1.1373732 1.1373732 1.1672167 1.2172790 1.2172790 1.3198387 1.4327701 1.5540349 1.6874864 1.8533208 1.8533208 1.8707063 1.8707063 1.9800317 1.9882268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6847.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2054.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 883.577 Mflops Seclr4(Backtransform (CPU)) : 0.030 398.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90000 0.80000 93 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679617 -4.4679472 -4.3968183 -1.6250722 -1.6208866 -0.7266540 -0.6129054 -0.5981268 -0.5558099 -0.4186600 -0.4166375 -0.4063815 -0.3982821 -0.3575411 -0.3411287 0.3096264 0.3208683 0.3917310 0.4277707 0.4426554 0.4501398 0.4687584 0.4910337 0.4970035 0.4994142 0.5277794 0.5336771 0.5598533 0.5607649 0.5712271 0.5799659 0.6477298 0.7940888 0.8965340 0.9290971 0.9457929 0.9513641 0.9526189 0.9529310 0.9584793 0.9643114 0.9677726 0.9685551 0.9765325 0.9786308 0.9832115 0.9833340 1.0062734 1.0348710 1.0545745 1.0994643 1.1275172 1.1566571 1.1571210 1.1793500 1.2094252 1.2176753 1.3331878 1.4180759 1.5507443 1.6941310 1.8379699 1.8448042 1.8563862 1.8731170 1.9901746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 851 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 851 128 allocate hpanel 0.8 MB dimensions 851 128 allocate spanelus 0.8 MB dimensions 851 128 allocate slen 0.8 MB dimensions 851 128 allocate x2 0.8 MB dimensions 851 128 allocate legendre 10.8 MB dimensions 851 13 128 allocate al,bl (row) 0.3 MB dimensions 851 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 851 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5135.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1988.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 883.577 Mflops Seclr4(Backtransform (CPU)) : 0.020 597.466 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.80000 0.90000 94 MATRIX SIZE 851 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679978 -4.4679360 -4.3968201 -1.6226045 -1.6205643 -0.7213786 -0.6186199 -0.6094603 -0.5637490 -0.4200083 -0.4159008 -0.4107023 -0.3966339 -0.3438929 -0.3375573 0.2835417 0.3256040 0.3760272 0.4222334 0.4234499 0.4416168 0.4514924 0.4826810 0.4979902 0.5009248 0.5141912 0.5385612 0.5538868 0.5632478 0.5775687 0.5906948 0.6742078 0.8315524 0.9026063 0.9334752 0.9517499 0.9518027 0.9543892 0.9564233 0.9606166 0.9664868 0.9670006 0.9694772 0.9741168 0.9789973 0.9807551 0.9839219 1.0282957 1.0401996 1.0695994 1.1186963 1.1386223 1.1447247 1.1656949 1.2144893 1.2175112 1.2570266 1.3374577 1.4355731 1.5647768 1.7149506 1.8069080 1.8179366 1.8335706 1.8818394 1.9720436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 853 allocate HS 5.6 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 853 128 allocate hpanel 0.8 MB dimensions 853 128 allocate spanelus 0.8 MB dimensions 853 128 allocate slen 0.8 MB dimensions 853 128 allocate x2 0.8 MB dimensions 853 128 allocate legendre 10.8 MB dimensions 853 13 128 allocate al,bl (row) 0.3 MB dimensions 853 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 853 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 6896.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2002.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 889.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 600.277 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.90000 0.90000 95 MATRIX SIZE 853 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679672 -4.4679537 -4.3968233 -1.6237014 -1.6212174 -0.7245491 -0.6142299 -0.6020704 -0.5582918 -0.4179645 -0.4164354 -0.4082270 -0.4033457 -0.3487740 -0.3418870 0.3066592 0.3155151 0.3926002 0.4216211 0.4304813 0.4451503 0.4638568 0.4797571 0.4945216 0.5182740 0.5265753 0.5342829 0.5504246 0.5531611 0.5659311 0.6127244 0.6521349 0.8059217 0.8983941 0.9329861 0.9462155 0.9494351 0.9528925 0.9554897 0.9591135 0.9648833 0.9657057 0.9706438 0.9739528 0.9786542 0.9822727 0.9847513 1.0136506 1.0391075 1.0505500 1.1068159 1.1342292 1.1651733 1.1748381 1.1846434 1.1855975 1.2429961 1.3385643 1.4143410 1.5496811 1.7036707 1.8129365 1.8516055 1.8640374 1.8668219 1.9695078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 839 allocate HS 5.4 MB allocate Z 6.4 MB allocate spanel 0.8 MB dimensions 839 128 allocate hpanel 0.8 MB dimensions 839 128 allocate spanelus 0.8 MB dimensions 839 128 allocate slen 0.8 MB dimensions 839 128 allocate x2 0.8 MB dimensions 839 128 allocate legendre 10.7 MB dimensions 839 13 128 allocate al,bl (row) 0.3 MB dimensions 839 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 839 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 4921.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2036.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 1175.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 398.889 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.70000 1.00000 96 MATRIX SIZE 839 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4680408 -4.4679213 -4.3967992 -1.6199631 -1.6197101 -0.7148172 -0.6270842 -0.6230859 -0.5717438 -0.4286468 -0.4117827 -0.4055271 -0.3952801 -0.3344582 -0.3313192 0.2509344 0.3335335 0.3538596 0.3956634 0.4222577 0.4314379 0.4470520 0.4670297 0.4939916 0.4966686 0.5131466 0.5204262 0.5467031 0.5869308 0.5911566 0.5957167 0.6969116 0.8795358 0.9117903 0.9343676 0.9530912 0.9533027 0.9572250 0.9629692 0.9644402 0.9674187 0.9685678 0.9697841 0.9739482 0.9754595 0.9799950 0.9965579 1.0537869 1.0590672 1.0899754 1.1318026 1.1325658 1.1536845 1.1736835 1.2260850 1.2669133 1.3119463 1.3239230 1.4813908 1.6014443 1.7081968 1.7626925 1.7735214 1.8402869 1.8921704 1.9558818 1.9597683 1.9806487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 852 allocate HS 5.5 MB allocate Z 6.5 MB allocate spanel 0.8 MB dimensions 852 128 allocate hpanel 0.8 MB dimensions 852 128 allocate spanelus 0.8 MB dimensions 852 128 allocate slen 0.8 MB dimensions 852 128 allocate x2 0.8 MB dimensions 852 128 allocate legendre 10.8 MB dimensions 852 13 128 allocate al,bl (row) 0.3 MB dimensions 852 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 852 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5153.918 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1995.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 906.183 Mflops Seclr4(Backtransform (CPU)) : 0.030 399.247 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.10000 0.80000 1.00000 97 MATRIX SIZE 852 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4679984 -4.4679575 -4.3968232 -1.6215298 -1.6206206 -0.7194561 -0.6172823 -0.6130908 -0.5645827 -0.4201448 -0.4178071 -0.4127676 -0.4035862 -0.3390522 -0.3361009 0.2823420 0.3170385 0.3796118 0.4008088 0.4169328 0.4437279 0.4531105 0.4704038 0.4908365 0.5163401 0.5238690 0.5330441 0.5582393 0.5609509 0.5650207 0.6311344 0.6743964 0.8421779 0.9067668 0.9351689 0.9478235 0.9478880 0.9576723 0.9590532 0.9611006 0.9645554 0.9662348 0.9709696 0.9714681 0.9751740 0.9841329 0.9902841 1.0338769 1.0447669 1.0589164 1.1220762 1.1403261 1.1473249 1.1810114 1.1936151 1.2231338 1.2827656 1.3409917 1.4427393 1.5626490 1.7243013 1.7877370 1.8188570 1.8620269 1.8748752 1.9356125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4329.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2164.873 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 984.033 Mflops Seclr4(Backtransform (CPU)) : 0.030 412.476 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 1.00000 0.90000 98 MATRIX SIZE 866 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4679612 -4.4679612 -4.3968373 -1.6249928 -1.6220431 -0.7283742 -0.6116733 -0.5941170 -0.5503528 -0.4201598 -0.4201598 -0.3983950 -0.3983950 -0.3609967 -0.3478941 0.3189914 0.3189914 0.4010306 0.4336564 0.4467822 0.4699252 0.4807170 0.4807170 0.4978036 0.4978036 0.5092528 0.5413212 0.5657069 0.5657069 0.5703535 0.5703535 0.6368120 0.7767968 0.8907664 0.9307715 0.9399330 0.9508892 0.9524902 0.9524902 0.9559333 0.9627005 0.9675292 0.9675292 0.9777770 0.9777770 0.9842363 0.9842363 0.9991204 1.0349557 1.0502941 1.0909248 1.1300721 1.1543688 1.1543688 1.1898503 1.1978612 1.1978612 1.3325220 1.3925031 1.5432070 1.6790390 1.8566428 1.8566428 1.8681535 1.8681535 1.9995879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 862 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 862 128 allocate hpanel 0.8 MB dimensions 862 128 allocate spanelus 0.8 MB dimensions 862 128 allocate slen 0.8 MB dimensions 862 128 allocate x2 0.8 MB dimensions 862 128 allocate legendre 10.9 MB dimensions 862 13 128 allocate al,bl (row) 0.3 MB dimensions 862 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 862 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4270.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2066.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 908.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 408.674 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 1.00000 0.90000 1.00000 99 MATRIX SIZE 862 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4679636 -4.4679632 -4.3968351 -1.6239650 -1.6220109 -0.7264063 -0.6133392 -0.5984116 -0.5545026 -0.4191361 -0.4168545 -0.4071888 -0.3977511 -0.3507516 -0.3484831 0.3096504 0.3206023 0.3964630 0.4280853 0.4466124 0.4495706 0.4672571 0.4928115 0.4939088 0.4946391 0.5261119 0.5319492 0.5613467 0.5629194 0.5712051 0.5797335 0.6486978 0.7911497 0.8935913 0.9326620 0.9442194 0.9512939 0.9515805 0.9526384 0.9574607 0.9640361 0.9674900 0.9681846 0.9766420 0.9789687 0.9823652 0.9824741 1.0068106 1.0359833 1.0536591 1.1000623 1.1325716 1.1594040 1.1685131 1.1769381 1.1997843 1.2229445 1.3350239 1.3983227 1.5458953 1.6906562 1.8436953 1.8477422 1.8531675 1.8707277 1.9911344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 99 ===> TOTAL CPU TIME: 3.4 (INIT = 0.1 + K-POINTS = 3.3) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.1 + K-POINTS = 0.3) Maximum WALL clock time: 35.4416589736938 Maximum CPU time: 330.050000000000